Balouch M, Šrejber M, Šoltys M, Janská P, Štěpánek F, Berka K: In-silico screening of drug candidates for thermoresponsive liposome formulations Mol. Syst. Des. Eng., 6, 368-380, 2021. (DOI)
Braniša J, Jomová K, Lapčík L, Porubská M: Testing of electron beam irradiated sheep wool for adsorption of Cr(III) and Co(II) of higher concentrations. Polym. Test., 99, 107191, 2021. (DOI)
Diachkov MV, Ferrer K, Oklešťková J, Rarová L, Bazgier V, Kvasnica M: Synthesis and Biological Activity of Brassinosteroid Analogues with a Nitrogen-Containing Side Chain. Int. J. Mol. Sci., 22(1), 155, 2021. (DOI)
Gutten O, Jurečka P, Tehrani ZA, Budešínský M, Řezáč J, Rulíšek L: Conformational energies and equilibria of cyclic dinucleotides in vacuo and in solution: computational chemistry vs. NMR experiments dagger. Phys. Chem. Chem. Phys., 23(12), 7280-7294, 2021. (DOI)
Hutařová Vařeková I, Hutař J, Midlik A, Horský V, Hladká E, Svobodová R, Berka K: 2DProts: Database of Family-Wide Protein Secondary Structure Diagrams Bioinformatics, btab505, 2021. (DOI)
Janeček M, Kührová P, Mlýnský V, Otyepka M, Šponer J, Banáš P: W-RESP: Well-Restrained Electrostatic Potential-Derived Charges. Revisiting the Charge Derivation Model. J. Chem. Theory Comput. , 17(6), 3495–3509, 2021. (DOI)
Kaszonyiová M, Rybnikář F, Lapčík L, Vilčáková J: The effect of long-term natural aging on the iPB-1 structure and the II – I phase transformation rate. Polym. Degrad. Stab., 183, 109437, 2021. (DOI)
Kiss MA, Peřina M, Bazgier V, May NV, Baji Á, Jorda R, Frank É: Synthesis of dihydrotestosterone derivatives modified in the A-ring with (hetero)arylidene, pyrazolo[1,5-a]pyrimidine and triazolo[1,5-a]pyrimidine moieties and their targeting of the androgen receptor in prostate cancer. J. Steroid Biochem. Mol. Biol. , 211, 105904, 2021. (DOI)
Langer M, Paloncýová M, Medved' M, Pykal M, Nachtigallová D, Shi B, Aquino AJA, Lischka H, Otyepka M: Progress and challenges in understanding of photoluminescence properties of carbon dots based on theoretical computations. Appl. Mater. Today, 22, 100924, 2021. (DOI)
Lapčíková B, Lapčík L, Valenta T, Majar P, Ondroušková K: Effect of the rice flour particle size and variety type on water holding capacity and water diffusivity in aqueous dispersions. LWT, 142, 111082, 2021. (DOI)
Lo R, Lamanec M, Wang W, Manna D, Bakandritsos A, Dračínský M, Zbořil R, Nachtigallová D, Hobza P: Structure-directed formation of the dative/covalent bonds in complexes with C70MIDLINE HORIZONTAL ELLIPSISpiperidine. Phys. Chem. Chem. Phys., 23(7), 4365-4375, 2021. (DOI)
Lo R, Manna D, Lamanec M, Wang W, Bakandritsos A, Dračinský M, Zbořil R, Nachtigallová D, Hobza P: Addition Reaction between Piperidine and C60 to Form 1,4-Disubstituted C60 Proceeds through van der Waals and Dative Bond Complexes: Theoretical and Experimental Study. J. Am. Chem. Soc., ASAP, 2021. (DOI)
Malá Z, Žárská L, Bajgar R, Bogdanová K, Kolář M, Panáček A, Binder S, Kolářová H: The application of antimicrobial photodynamic inactivation on methicillin-resistant S. aureus and ESBL-producing K. pneumoniae using porphyrin photosensitizer in combination with silver nanoparticles. Photodiagn. Photodyn. Ther., 33, 102140, 2021. (DOI)
Malina T, Poláková K, Skopalík J, Milotová V, Holá K, Havrdová M, Tomanková K, Cmiel V, Sefc L, Zbořil R: Carbon dots for in vivo fluorescence imaging of adipose tissue-derived mesenchymal stromal cells. Carbon, 174, 771-771, 2021. (DOI)
Mallada B, Blonski P, Langer R, Jelínek P, Otyepka M, de la Torre B: On-Surface Synthesis of One-Dimensional Coordination Polymers with Tailored Magnetic Anisotropy. ACS Appl. Mater. Interfaces, 13(27), 32393–32401, 2021. (DOI)
Midlik A, Navrátilová V, Moturu TR, Koča J, Svobodová R, Berka K: Uncovering of Cytochrome P450 Anatomy by SecStrAnnotator Scientific Reports, 11(1), 12345, 2021. (DOI)
Mistrik M, Skrott Z, Muller P, Panáček A, Hochvaldová L, Chroma K, Buchtová T, Vandová V, Kvítek L, Bártek J: Microthermal-induced subcellular-targeted protein damage in cells on plasmonic nanosilver-modified surfaces evokes a two-phase HSP-p97/VCP response Nat. Commun., 12, 713 , 2021. (DOI)
Navrátil J, Blonski P, Otyepka M: Large Magnetic Anisotropy in OsIr Dimer Anchored in Defective Graphene Nanotechnology, 32(23), 230001, 2021. (DOI)
Osella S, Knippenberg S: The influence of lipid membranes on fluorescent probes' optical properties. Biochim. Biophys. Acta, Biomembr., 1863(2), 183494, 2021. (DOI)
Panáček D, Hochvaldová L, Bakandritsos A, Malina T, Langer M, Belza J, Martincová J, Večeřová R, Lazar P, Poláková K, Kolařík J, Válková L, Kolář M, Otyepka M, Panáček A, Zbořil R: Silver Covalently Bound to Cyanographene Overcomes Bacterial Resistance to Silver Nanoparticles and Antibiotics. Adv. Sci., 8(12), 2003090, 2021. (DOI)
Schindler O, Raček T, Marsavelsi A, Koča J, Berka K, Svobodová R: Optimized SQE atomic charges for peptides accessible via a web application J Cheminf, 13(12), 45, 2021. (DOI)
Sehnal D, Bittrich S, Deshpande M, Svobodová R, Berka K, Bazgier V, Velankar S, Burley SK, Koča J, Rose AS: Mol* Viewer: modern web app for 3D visualization and analysis of large biomolecular structures. Nucleic Acids Res., 49(W1), W431-W437, 2021. (DOI)
Sillitoe I, Bordin N, Dawson N, Waman VP, Ashford P, ... , Berka K, Hutařová Vařeková I, Svobodová R, Lees J, Orengo CA: CATH: increased structural coverage of functional space Nucl Acids Res, 49, 266–273, 2021. (DOI)
Špičáková A, Kraus P, Gucký T, Kryštof V, Strnad M, Bazgier V, Otyepka M, Kubíčková V, Poruba M, Rácová Z, Zapletalová I, Anzenbacher P: in vitro and in silico Studies of Interaction of Synthetic 2,6,9-Trisubstituted Purine Kinase Inhibitors BPA-302, BP-21 and BP-117 With Liver Drug-Metabolizing Cytochromes P450. Physiol. Res., 69(4), S627-S636, 2021. (DOI)
Tantis I, Bakandritsos A, Zaoralová D, Medved' M, Jakubec P, Havláková J, Zbořil R, Otyepka M: Covalently Interlinked Graphene Sheets with Sulfur‐Chains Enable Superior Lithium–Sulfur Battery Cathodes at Full‐Mass Level. Adv. Funct. Mater., ASAP, 2021. (DOI)
Zaoralová D, Mach R, Lazar P, Medved' M, Otyepka M: Single Atom Catalysts: Anchoring of Transition Metals to Graphene Derivatives as an Efficient Approach for Designing Single‐Atom Catalysts. Adv. Mater. Interfaces, 8(8), 2170041, 2021. (DOI)
Ženata O, Panáček A, Kvítek L, Vrzal R: The impact of graphene oxide on androgen receptor signalling in prostate cancer cells. CHEMOSPHERE, 269, 128759, 2021. (DOI)
2020
Alechinsky L, Favreau F, Čechová P, Inal S, Faye P, Ory C, Thuillier R, Barrou B, Trouillas P, Guillard J, Hauet T: Tannic Acid Improves Renal Function Recovery after Renal Warm Ischemia–Reperfusion in a Rat Model. Biomolecules, 10(3), 439, 2020. (DOI)
Antonatos N, Mazánek V, Lazar P, Sturala J, Sofer Z: Acetonitrile-assisted exfoliation of layered grey and black arsenic: contrasting properties. Nanoscale Adv., 2, 1282-1289, 2020. (DOI)
Berka P, Berka K, Doležal P: Dextrans as Permeation Markers and Carriers for Oral Transmucosal Drug Delivery Chem Listy, 114(8), 552-558, 2020. (DOI)
Bouša D, Otyepková E, Lazar P, Otyepka M, Sofer Z: Surface Energy of Black Phosphorus Alloys with Arsenic. ChemNanoMat, 6(5), 821-826, 2020. (DOI)
Černý M, Petruš J, Kučera F, Pavliňáková V, Kupka V, Poláček P, Chamradová I: A new approach to the structure–properties relationship evaluation for porous polymer composites. SN Appl. Sci., 2, 640, 2020. (DOI)
Chronopoulos DD, Medved M, Potsi G, Tomanec O, Scheibe M, Otyepka M: Tunable one-step double functionalization of graphene based on fluorographene chemistry. Chem. Commun., 56, 1936-1939, 2020. (DOI)
de la Torre B, Matěj A, Sánchez-Grande A, Cirera B, Mallada B, Rodríguez-Sánchez E, Santos J, Mendieta-Moreno J, Edalatmanesh S, Lauwaet K, Otyepka M, Medved' M, Buendía A, Miranda R, Martín N, Jelínek P, Écija D: Tailoring pi-conjugation and vibrational modes to steer on-surface synthesis of pentalene-bridged ladder polymers . Nat. Commun., 11, 4567 , 2020. (DOI)
Goswami A, Kadam RG, Tuček J, Sofer Z, Bouša D, Varma RS, Gawande MB, Zbořil R: Fe(0)-embedded thermally reduced graphene oxide as efficient nanocatalyst for reduction of nitro compounds to amines. Chem. Eng. J., 382, 122469, 2020. (DOI)
Han Y, Langer M, Medved' M, Otyepka M, Kral P: Stretch-Healable Molecular Nanofibers. Adv. Theor. Simul., 3(10), 2000094, 2020. (DOI)
Kouloumpis A, Chronopoulos DD, Potsi G, Pykal M, Vlček J, Scheibe M, Otyepka M: One‐step synthesis of Janus fluorographene derivatives. Chem. Eur. J., 26(29), 6518-6524, 2020. (DOI)
Kubiasová K, Montesinos JC, Šamajová O, Nisler J, Mik V, Semerádová H, Plíhalová L, Novák O, Marhavý P, Cavallari N, Zalabák D, Berka K, Doležal K, Galuszka P, Šamaj J, Strnad M, Benková E, Plíhal O, Spíchal L: Cytokinin fluoroprobe and receptor CRE1/AHK4 localize to both plasma membrane and endoplasmic reticulum Nat Commun, 11, 4285, 2020. (DOI)
Kupka V, Dvořáková E, Manakhov A, Michlíček M, Petrus J, Vojtová L, Zajíčková L: Well-Blended PCL/PEO Electrospun Nanofibers with Functional Properties Enhanced by Plasma Processing. Polymers, 12(6), 1403, 2020. (DOI)
Langer M, Paloncýová M, Medved' M, Otyepka M: Molecular Fluorophores Self-Organize into C-Dot Seeds and Incorporate into C-Dot Structures. J. Phys. Chem. Lett., 11(19), 8252–8258, 2020. (DOI)
Langer R, Blonski P, Hofer C, Lazar P, Mustonen K, Meyer JC, Susi T, Otyepka M: Tailoring Electronic and Magnetic Properties of Graphene by Phosphorus Doping. ACS Appl. Mater. Interfaces, 12(30), 34074-34085, 2020. (DOI)
Langer R, Fako E, Blonski P, Vavrečka M, Bakandritsos A, Otyepka M, López N: Anchoring of single-platinum-adatoms on cyanographene: Experiment and theory. Appl. Mater. Today, 18, 100462, 2020. (DOI)
Lapčík L, Vašina M, Lapčíková B, Bureček A, Hružík L: Effect of rapeseed oil on the rheological, mechanical and thermal properties of plastic lubricants. Mech Time-Depend Mater, 213 , 2020. (DOI)
Lapčík L, Vašina M, Lapčíková B, Staněk M, Ovsík M, Murtaja Y: Study of the material engineering properties of high-density poly(ethylene)/perlite nanocomposite materials Nanotechnol. Rev., 9(1), 1491–1499, 2020. (DOI)
Malá Z, Žárská L, Bajgar R, Bogdanová K, Kolář M, Panáček A, Binder S, Kolářová H: The Application of Antimicrobial Photodynamic Inactivation on methicillin-resistant S. aureus and ESBL-producing K. pneumoniae using porphyrin photosensitizer in combination with silver nanoparticles Photodiagn. Photodyn. Ther., 33, 102140, 2020. (DOI)
Mallada B, Edalatmanesh S, Lazar P, Redondo J, Gallardo A, Zbořil R, Jelínek P, Švec M, de la Torre B: Atomic-Scale Charge Distribution Mapping of Single Substitutional p- and n-Type Dopants in Graphene ACS Sustainable Chem. Eng., 8(8), 3437-3444, 2020. (DOI)
Manna D, Lo R, Hobza P: Spin modification of iron(ii) complexes via covalent (dative) and dispersion guided non-covalent bonding with N-heterocyclic carbenes: DFT, DLPNO-CCSD(T) and MCSCF studies. Dalton Trans., 49(1), 164-170, 2020. (DOI)
Martincová J, Otyepka M, Lazar P: Oxidation of metallic two-dimensional transition metal dichalcogenides: 1T-MoS2 and 1T-TaS2. 2D Mater, 7(4), 045005, 2020. (DOI)
Mlýnský V, Kührová P, Kühr T, Otyepka M, Bussi G, Banáš P, Šponer J: Fine-Tuning of the AMBER RNA Force Field with a New Term Adjusting Interactions of Terminal Nucleotides. J. Chem. Theory Comput., 16(6), 3936-3946, 2020. (DOI)
Paloncýová M, Aniander G, Larsson E, Knippenberg S: Cyanine dyes with tail length asymmetry enhance photoselection: A multiscale study on DiD probes in a liquid disordered membrane. Spectrochim. Acta, Part A, 224, 117329, 2020. (DOI)
Paloncýová M, Tornmalm J, Sen S, Piguet J, Widengren J, Knippenberg S: The Photoisomerization of DiD: Molecular Dynamics Calculations Reveal the Influence of the Tail Lengths. J. Phys. Chem. C, 124(10), 5829-5837, 2020. (DOI)
Porubská M, Jomová K, Lapčík Ľ, Braniša J: Radiation-modified wool for adsorption of redox metals and potentially for nanoparticles. Nanotechnol. Rev., 9(I), 1017–1026, 2020. (DOI)
Raček T, Schindler O, Toušek D, Horský V, Berka K, Koča J, Svobodová R: Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges. Nucleic Acids Res., gkaa367, 2020. (DOI)
Rautela R, Scarfe S, Guay J, Lazar P, Pykal M, Azimi S, Grenapin C, Boddison-Chouinard J, Halpin A, Wang W, Andrzejewski L, Plumadore R, Park J, Menard J, Otyepka M, Luican-Mayer A: Mechanistic Insight into the Limiting Factors of Graphene-Based Environmental Sensors. ACS Appl. Mater. Interfaces, 12(35), 39764-39771, 2020. (DOI)
Reuillard B, Blanco M, Calvillo L, Coutard N, Ghedjatti A, Chenevier P, Agnoli S, Otyepka M, Granozzi G, Artero V: Noncovalent Integration of a Bioinspired Ni Catalyst to Graphene Acid for Reversible Electrocatalytic Hydrogen Oxidation. ACS Appl. Mater. Interfaces, 12(5), 5805-5811, 2020. (DOI)
Šedajová V, Jakubec P, Bakandritsos A, Ranc V, Otyepka M: New Limits for Stability of Supercapacitor Electrode Material Based on Graphene Derivative. Nanomaterials , 10(9), 1731, 2020. (DOI)
Seelajaroen H, Bakandritsos A, Otyepka M, Zbořil R, Sariciftci NS: Immobilized Enzymes on Graphene as Nanobiocatalyst. ACS Appl. Mater. Interfaces, 12(1), 250-259, 2020. (DOI)
Sehnal D, Svobodová R, Berka K, Rose AS, Burley SK, Velankar S, Koča J: High-performance macromolecular data delivery and visualization for the web Acta Cryst D, 76(12), D76, 2020. (DOI)
Sen D, Blonski P, de la Torre B, Jelínek P, Otyepka M: Thermally induced intra-molecular transformation and metalation of free-base porphyrin on Au(111) surface steered by surface confinement and ad-atoms. Nanoscale Adv. , 2(7), 2986-2991, 2020. (DOI)
Shao X, Aquino AJ, Otyepka M, Nachtigallová D, Lischka H: Tuning the UV spectrum of PAHs by means of different N-doping types taking pyrene as paradigmatic example: categorization via valence bond theory and high-level computational approaches. Phys. Chem. Chem. Phys., 22, 22003-22015, 2020. (DOI)
Siddique F, Langer M, Paloncýová M, Medved M, Otyepka M, Nachtigallová D, Lischka H, Aquino AJ: Conformational Behavior and Optical Properties of a Fluorophore Dimer as Model of Luminescent Centers in Carbon Dots. J. Phys. Chem. C, 124(26), 14327–14337, 2020. (DOI)
Šlachtová V, Šebela M, Torfs E, oorts L, Cappoen D, Berka K, Bazgier V, Brulíková L: Novel thiazolidinedione-hydroxamates as inhibitors of Mycobacterium tuberculosis virulence factor Zmp1. Eur. J. Med. Chem., 185, 111812, 2020. (DOI)
Šponer JE, Mohammadi E, Petera L, Saeidfirozeh H, Knížek A, Kubelík P, Krůs M, Juha L, Civiš S, Coulon R, Malina O, Ugolotti J, Ranc Václav , Otyepka M, Šponer J, Ferus M, Dudzak R: Formic acid, a ubiquitous but overlooked component of the early Earth atmosphere. Chem. Eur. J., 26(52), 12075-12080, 2020. (DOI)
Urbanová V, Lazar P, Antonatos N, Sofer Z, Otyepka M, Pumera M: Positive and Negative Effects of Dopants toward Electrocatalytic Activity of MoS2 and WS2: Experiments and Theory. ACS Appl. Mater. Interfaces, 12(18), 20383-20392, 2020. (DOI)
Vermisoglou E, Panáček D, Jayaramulu K, Pykal M, Frebort I, Kolář M, Hajduch M, Zbořil R, Otyepka M: Human virus detection with graphene-based materials. Biosens. Bioelectron., 166, 112436, 2020. (DOI)
Vermisoglou EC, Jakubec P, Malina O, Kupka V, Schneemann A, Fischer RA, Zbořil R, Jayaramulu K, Otyepka M: Hierarchical Porous Graphene-Iron Carbide Hybrid Derived From Functionalized Graphene-Based Metal-Organic Gel as Efficient Electrochemical Dopamine Sensor. Front. Chem., 8, 544, 2020. (DOI)
Wychowaniec J, Litowczenko J, Tadyszak K, Natu V, Aparicio C, Peplińska B, Barsoum M, Otyepka M, Scheibe B: Unique cellular network formation guided by heterostructures based on reduced graphene oxide - Ti3C2Tx MXene hydrogels. Acta Biomater., 115, 104-115, 2020. (DOI)
Zaoralová D, Hrubý V, Šedajová V, Mach R, Kupka V, Ugolotti J, Bakandritsos A, Medved M, Otyepka M: Tunable Synthesis of Nitrogen Doped Graphene from Fluorographene under Mild Conditions. ACS Sustainable Chem. Eng., 8(12), 4764-4772, 2020. (DOI)
Bakandritsos A, Jakubec P, Pykal M, Otyepka M: Covalently functionalized graphene as a supercapacitor electrode material. FlatChem, 13, 25-33, 2019. (DOI)
Bakandritsos A, Kadam RG, Kumar P, Zoppellaro G, Medved M, Tuček J, Montini T, Tomanec O, Andrýsková P, Drahoš B, Varma RS, Otyepka M, Gawande MB, Fornasiero P, Zbořil R: Mixed‐Valence Single‐Atom Catalyst Derived from Functionalized Graphene. Adv. Mater., 31(17), 1900323, 2019. (DOI)
Bares H, Aristides B, Medved M, Ugolotti J, Jakubec P, Tomanec O, Kalytchuk S, Zbořil R, Otyepka M: Bimodal role of fluorine atoms in fluorographene chemistry opens a simple way toward double functionalization of graphene. Carbon, 145, 251-258, 2019. (DOI)
Bayach I, D'Aleo A, Trouillas P: Tuning Optical Properties of Chalcone Derivatives: A Computational Study. J. Phys. Chem. A, 123(15), 194-201, 2019. (DOI)
Berka P, Stránská D, Semecký V, Berka K, Doležal P: In vitro testing of flash-frozen sublingual membranes for storage and reproducible permeability studies of macromolecular drugs from solution or nanofiber mats. Int. J. Pharm., 572, 118711, 2019. (DOI)
Blanco M, Mosconi D, Otyepka M, Medved M, Aristides B, Agnoli S, Granozzi G: Combined high degree of carboxylation and electronic conduction in graphene acid set new limits for metal free catalysis in alcohol oxidation. Chem. Sci., 10, 9438-9445, 2019. (DOI)
Blanco M, Mosconi D, Tubaro C, Biffis A, Badocco D, Pastore P, Otyepka M, Bakandritsos A, Liu Z, Ren W, Agnoli S, Granozzi G: Palladium nanoparticles supported on graphene acid: a stable and eco-friendly bifunctional C–C homo- and cross-coupling catalyst. Green Chem., 21, 5238-5247, 2019. (DOI)
Bochicchio A, Krepl M, Yanf F, Varani G, Šponer J, Carloni P: Molecular basis for the increased affinity of an RNA recognition motif with re-engineered specificity: A molecular dynamics and enhanced sampling simulations study. PLoS Comput. Biol., ASAP, 2019. (DOI)
Cesari A, Bottaro S, Lindorfr-Larsen K, Banáš P, Šponer J, Bussi G: Fitting Corrections to an RNA Force Field Using Experimental Data. J. Chem. Theory Comput., 15(6), 3425-3431, 2019. (DOI)
Cheong YH, Nasir MZM, Bakandritsos A, Pykal M, Jakubec P, Zbořil R, Otyepka M, Pumera M: Cyanographene and Graphene Acid: The Functional Group of Graphene Derivative Determines the Application in Electrochemical Sensing and Capacitors. ChemElectroChem, 6(1), 229-234, 2019. (DOI)
Chronopoulos DD, Medved M, Blonski P, Nováček Z, Jakubec P, Tomanec O, Bakandritsos A, Novotná V, Zbořil R, Otyepka M: Alkynylation of graphene via the Sonogashira C–C cross-coupling reaction on fluorographene. Chem. Commun., 55, 1088-1091 , 2019. (DOI)
Deletraz A, Zeamari K, Di Meo F, Fabre P, Reybier K, Trouillas P, Tuccio B, Durand G: Reactivities of MeO-substituted PBN-type nitrones. New J. Chem., 43(39), 15754-15762, 2019. (DOI)
Dubecký M, Jurečka P, Mitas L, Ditte M, Fanta R: Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo. J. Chem. Theory Comput., 15(6), 3552-3557, 2019. (DOI)
Eyrilmez SM, Kopruluoglu C, Řezáč J, Hobza P: Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys. ChemPhysChem, 20(21), 2759-2766, 2019. (DOI)
Fasi L, Di Meo F, Kuo C, Buric SS, Martins A, Kusz N, Beni Z, Dekany M, Balogh GT, Pesic M, Wang H, Trouillas P, Hunyadi A: Antioxidant-Inspired Drug Discovery: Antitumor Metabolite Is Formed in Situ from a Hydroxycinnamic Acid Derivative upon Free-Radical Scavenging. J. Med. Chem., 62(3), 1657-1668, 2019. (DOI)
Gallardo A, Fanfrlik J, Hobza P, Jelínek P: Nature of Binding in Planar Halogen-Benzene Assemblies and Their Possible Visualization in Scanning Probe Microscopy. J. Phys. Chem. C, 123(13), 8379-8386, 2019. (DOI)
Gorecka KM, Krepl M, Szlachcic A, Poznanski J, Šponer J, Nowotny M: RuvC uses dynamic probing of the Holliday junction to achieve sequence specificity and efficient resolution. Nat. Commun., 10, 4102, 2019. (DOI)
Hejazi S, Mohajernia S, Wu Y, Andrýsková P, Zoppellaro G, Hwang I, Tomanec O, Zbořil R, Schmuki P: Intrinsic Cu nanoparticle decoration of TiO2 nanotubes: A platform for efficient noble metal free photocatalytic H-2 production. Electrochem. Commun., 98, 82-86, 2019. (DOI)
Hellerstedt J, Cahlík A, Stetsovych O, Švec M, Shimizu TK, Mutombo P, Klivar J, Stara IG, Jelínek P, Starý I: Aromatic Azide Transformation on the Ag(111) Surface Studied by Scanning Probe Microscopy. Angew. Chem. Int. Ed., 58(8), 2266-2271, 2019. (DOI)
Hobza P: In My Element: Hydrogen Chem. Eur. J., 25(6), 1367-1368, 2019. (DOI)
Hoorens MWH, Medved M, Laurent AD, Di Donato M, Fanetti S, Slappendel L, Hilbers M, Feringa BL, Buma WJ, Szymanski W: Iminothioindoxyl as a molecular photoswitch with 100 nm band separation in the visible range. Nat. Commun., 10, 2390, 2019. (DOI)
Hooshmand SE, Heidari B, Sedghi R, Varma RS: Recent advances in the Suzuki–Miyaura cross-coupling reaction using efficient catalysts in eco-friendly media. Green Chem., 21, 381-405 , 2019. (DOI)
Jakubec P, Malina O, Tuček J, Medřík I, Medříková Z, Slovák P, Kašlík J, Zbořil R: Crystal Structure- and Morphology-Driven Electrochemistry of Iron Oxide Nanoparticles in Hydrogen Peroxide Detection. Adv. Mater. Interfaces, 6(3), 1801549, 2019. (DOI)
Jorda R, Řezníčková E, Kiełczewska U, Maj J, Morzycki J, Siergiejczyk L, Bazgier V, Berka K, Rárová L, Wojtkielewicz A: Synthesis of novel galeterone derivatives and evaluation of their in vitro activity against prostate cancer cell lines. Eur. J. Med. Chem., 179, 483-492, 2019. (DOI)
Juračka J, Šrejber M, Melíková M, Bazgier V, Berka K: MolMeDB: Molecules on Membranes Database. Database, 2019, baz078, 2019. (DOI)
Kosina P, Paloncýová M, Svobodová AR, Zálešák B, Biedermann D, Ulrichová J, Vostálová J: Dermal Delivery of Selected Polyphenols from Silybum marianum. Theoretical and Experimental Study Molecules , 24(1), 61, 2019. (DOI)
Kruse H, Banáš P, Šponer J: Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects. J. Chem. Theory Comput., 15(1), 95–115, 2019. (DOI)
Kührová P, Mlýnský V, Zgarbová M, Krepl M, Bussi G, Best RB, Otyepka M, Šponer J, Banáš P: Improving the Performance of the Amber RNA Force Field by Tuning the Hydrogen-Bonding Interactions. J. Chem. Theory Comput., 15(5), 3288-3305, 2019. (DOI)
Langer R, Blonski P, Otyepka M: Tuning the magnetic properties of graphene derivatives by functional group selection. Phys. Chem. Chem. Phys., 21, 12697-12703 , 2019. (DOI)
Langer R, Zaoralová D, Medved M, Banáš P, Blonski P, Otyepka M: Variability of C–F Bonds Governs the Formation of Specific Structural Motifs in Fluorinated Graphenes. J. Phys. Chem. C, 123(45), 27896-27903, 2019. (DOI)
Lapčík L, Vašina M, Lapčíková B, Hui,David , Otyepková E, Greenwood RW, Waters KE, Vlček J
: Materials characterization of advanced fillers for composites engineering applications. Nanotechnol. Rev., 8(1), 503-512, 2019. (DOI)
Lapčíková B, Burešová I, Lapčík L, Dabash V, Valenta T: Impact of particle size on wheat dough and bread characteristics. Food Chem., 297, 124938, 2019. (DOI)
Lauberte L, Fabre G, Ponomarenko J, Dizhbite T, Evtuguin D, Telysheva G, Trouillas P: Lignin Modification Supported by DFT-Based Theoretical Study as a Way to Produce Competitive Natural Antioxidants. Molecules, 24(9), 1794, 2019. (DOI)
Lazar P, Mach R, Otyepka M: Spectroscopic Fingerprints of Graphitic, Pyrrolic, Pyridinic and Chemisorbed Nitrogen in N-Doped Graphene. J. Phys. Chem. C, 123(16), 10695–10702, 2019. (DOI)
Lenarda A, Bakandritsos A, Bevilacqua M, Tavagnacco C, Melchionna M, Naldoni A, Steklý T, Otyepka M, Zbořil R, Fornasiero P: Selective Functionalization Blended with Scaffold Conductivity in Graphene Acid Promotes H2O2 Electrochemical Sensing. ACS Omega, 4(22), 19944-19952, 2019. (DOI)
Lo R, Manna D, Zbořil R, Nachtigallová D, Hobza P: Spin Crossover in Iron(II) Porphyrazine Induced by Noncovalent Interactions Combined with Hybridization of Iron(II) Porphyrazine and Ligand's Orbitals: CASPT2, CCSD(T), and DFT Studies. J. Phys. Chem. C, 123(37), J. Phys. Chem. C, 2019. (DOI)
Magro M, Baratella D, Bonaiuto E, Roger JDA, Chemello G, Pasquaroli S, Mancini L, Olivotto I, Zoppellaro G, Ugolotti J, Aparicio C, Fifi AP, Cozza G, Miotto G, Radaelli G, Bertotto D, Zbořil R, Vianello F: Stealth Iron Oxide Nanoparticles for Organotropic Drug Targeting. Biomacromolecules , 20(3), 1375-1384, 2019. (DOI)
Magro M, Baratella D, Jakubec P, Corraducci V, Fasolato L, Cardazzo B, Novelli E, Zoppellaro G, Zbořil R, Vianello F: H2O2 Tolerance in Pseudomonas Fluorescens: Synergy between Pyoverdine-Iron(III) Complex and a Blue Extracellular Product Revealed by a Nanotechnology-Based Electrochemical Approach. CHEMELECTROCHEM, 2019. (DOI)
Malina T, Maršálková E, Holá K, Tuček J, Scheibe M, Zbořil R, Maršálek B: Toxicity of graphene oxide against algae and cyanobacteria: Nanoblade-morphology-induced mechanical injury and self-protection mechanism. Carbon, 155, 386-396, 2019. (DOI)
Malina T, Poláková K, Skopalík J, Milotová V, Holá K, Havrdová M, Tománková Bartoň K, Čmiel V, Šefc L, Zbořil R: Carbon dots for in vivo fluorescence imaging of adipose tissue-derived mesenchymal stromal cells. Carbon, 152, 434-443, 2019. (DOI)
Manzanares-Palenzuela CL, Pourrahimi,Amir M. , Gonzalez-Julian J, Sofer Z, Pykal M, Otyepka M, Pumera M: Interaction of single- and double-stranded DNA with multilayer MXene by fluorescence spectroscopy and molecular dynamics simulation. Chem. Sci., 10, 10010-10017, 2019. (DOI)
McNally MJ, Galinis G, Youle O, Petr M, Prucek R, Machala L, von Haeften K: Silver nanoparticles by atomic vapour deposition on an alcohol micro-jet. Nanoscale Adv., 1(10), 4041-4051, 2019. (DOI)
Medříková Z, Jakubec P, Ranc V, Bakandritsos A, Kašlík J, Zbořil R: Carboxymethylcellulose-based magnetic Au or Ag nanosystems: Eminent candidates in catalysis, sensing applications based on SERS, and electrochemistry. Appl. Mater. Today, 14, 143-150, 2019. (DOI)
Miriyala VM, Lo R, Haldar S, Sarmah A, Hobza P: Structure and Properties of Double-Sandwich Complexes at Graphene Surface: A Theoretical Study. J. Phys. Chem. C, 123(23), 14712-14724, 2019. (DOI)
Moro-Lagares M, Korytar R, Piantek M, Robles R, Lorente N, Pascual J, Ibarra M, Serrate D: Real space manifestations of coherent screening in atomic scale Kondo lattices. Nat. Commun., 10, 2211, 2019. (DOI)
Mosconi D, Blanco M, Gatti T, Calvillo L, Otyepka M, Bakandritsos A, Menna E, Agnoli S, Granozzi G: Arene CH insertion catalyzed by ferrocene covalently heterogenized on graphene acid. Carbon, 143, 318-328, 2019. (DOI)
Otyepková E, Gabriel R: Crystalline Salts of Obeticholic Acid. Chem. Listy, 113(7), 434-437, 2019. (DOI)
Papadakis I, Kyrginas D, Stathis A, Couris S, Potsi G, Bourlinos AB, Tomanec O, Otyepka M, Zbořil R: Large Enhancement of the Nonlinear Optical Response of Fluorographene by Chemical Functionalization: The Case of Diethyl-amino-fluorographene. J. Phys. Chem. C, 123(42), 25856-25862, 2019. (DOI)
Parente A, Di Meo F, Lapeyronie E, Al Mansi M, Delourme D, Pelissier P, Bremaud L, Trouillas P, Blanquet V: GASP-1 and GASP-2, two closely structurally related proteins with a functional duality in antitrypsin inhibition specificity: a mechanistic point of view. FEBS J., 287(5), 909-924, 2019. (DOI)
Petr M, Jakubec P, Ranc V, Šedajová V, Langer R, Medved M, Blonski P, Kašlík J, Kupka V, Otyepka M, Zbořil R: Thermally reduced fluorographenes as efficient electrode materials for supercapacitors. Nanoscale, 11, 21364-21375, 2019. (DOI)
Potsi G, Bourlinos AB, Mouselimis,Vasilios , Poláková K, Chalmpes N, Gournis D, Kalytchuk S, Tomanec O, Blonski P, Medved M, Lazar P, Otyepka M, Zbořil R: Intrinsic photoluminescence of amine-functionalized graphene derivatives for bioimaging applications. Appl. Mater. Today, 17, 112-122, 2019. (DOI)
Prudilová BB, Otyepková E, Fanfrlik J, Hnyk D, Holub J, Petr M, Filip J, Čepe K, Lazar P, Otyepka M: Surface termination of MgB2 unveiled by a combination of adsorption experiments and theoretical calculations. Phys. Chem. Chem. Phys., 21, 7313-7320, 2019. (DOI)
Pykal M, Langer M, Prudilová BB, Banáš P, Otyepka M: Ion Interactions Across Graphene in Electrolyte Aqueous Solutions. J. Phys. Chem. C, 123(15), 9799–9806, 2019. (DOI)
Ripin N, Boudet J, Duszczyk MM, Hinniger A, Faller M, Krepl M, Gadi A, Schneider RJ, Šponer J, Meisner-Kober NC, Allain FH-: Molecular basis for AU-rich element recognition and dimerization by the HuR C-terminal RRM. Proc. Natl. Acad. Sci. U.S.A, 116(8), 2935-2944, 2019. (DOI)
Sarmah A, Hobza P: Computational Approach To Understand the Adsorption Behavior of Iron(II) Phthalocyanine on the Doped Graphene Surface. J. Phys. Chem. C, 123(11), 6717-6724, 2019. (DOI)
Scheibe B, Kupka V, Peplińska B, Jarek M, Tadyszak K: The Influence of Oxygen Concentration during MAX Phases (Ti3AlC2) Preparation on the α-Al2O3 Microparticles Content and Specific Surface Area of Multilayered MXenes (Ti3C2Tx). Materials, 12(3), 353, 2019. (DOI)
Sen D, Blonski P, Otyepka M: Band-Edge Engineering at the Carbon Dot – TiO2 Interface by Substitutional Boron Doping. J. Phys. Chem. C, 123(10), 5980–5988, 2019. (DOI)
Shi B, Nachtigallova D, Aquino AJA, Machado FBC, Lischka H: High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots. J. Chem. Phys., 150(12), 124302, 2019. (DOI)
Socrier L, Rosselin M, Giraldoa AMG, Chantemargu B, Di Meo F, Trouillas P, Durand G, Morandat S: Nitrone-Trolox conjugate as an inhibitor of lipid oxidation: Towards synergistic antioxidant effects. Biochim. Biophys. Acta, Biomembr., 1861(8), 1489-1501, 2019. (DOI)
Špičáková A, Bazgier V, Skálová L, Otyepka M, Anzenbacher P: Beta-caryophyllene oxide and trans-nerolidol affect enzyme activity of CYP3A4-in vitro and in silico studies. Physiol. Res., 68, S51-S58, 2019. (DOI)
Šponer JE, Šponer J, Di Mauro E: Structural and Energetic Compatibility: The Driving Principles of Molecular Evolution. Astrobiol, 19(9), 1117-1122, 2019. (DOI)
Stadlbauer P, Kührová P, Vicherek L, Banáš P, Otyepka M, Trantírek L, Šponer J: Parallel G-triplexes and G-hairpins as potential transitory ensembles in the folding of parallel-stranded DNA G-Quadruplexes. Nucleic Acids Res., 47(14), 7276–7293, 2019. (DOI)
Stathis A, Papadakis I, Karampitsos N, Couris S, Potsi G, Bourlinos AB, Otyepka M, Zbořil R: Thiophenol‐Modified Fluorographene Derivatives for Nonlinear Optical Applications. ChemPlusChem, 84(9), 1288-1298, 2019. (DOI)
Suddala KC, Price IR, Dandpat SS, Janeček M, Kührová P, Šponer J, Banáš P, Ke A, Walter NG: Local-to-global signal transduction at the core of a Mn2+ sensing riboswitch. Nat. Commun., 10, 4304, 2019. (DOI)
Surynek M, Spanhel L, Lapčík L, Mrázek J: Tuning the photocatalytic properties of sol–gel-derived single, coupled, and alloyed ZnO–TiO2 nanoparticles. Res. Chem. Intermed., 45(8), 4193–4204, 2019. (DOI)
Talande S, Bakandritsos A, Jakubec P, Malina O, Zbořil R, Tuček J: Densely Functionalized Cyanographene Bypasses Aqueous Electrolytes and Synthetic Limitations Toward Seamless Graphene/β‐FeOOH Hybrids for Supercapacitors. Adv. Funct. Mater., 29(51), 1906998, 2019. (DOI)
Trávníčková E, Mikula P, Opršál J, Boháčová M, Kubáč L, Kimmer D, Soukupová J, Bittner M: Resazurin assay for assessment of antimicrobial properties of electrospun nanofiber filtration membranes. AMB Express, 9, 183, 2019. (DOI)
Varadi M, Berrisford J, Deshpande M, Nair SS, Gutmanas A, Berka K, ... , Koča J, ... , Velankar S: PDBe-KB: a community-driven resource for structural and functional annotations. Nucleic Acids Res., gkz853, 2019. (DOI)
Vermisoglou EC, Jakubec P, Bakandritsos A, Pykal M, Talande S, Kupka V, Zbořil R, Otyepka M: Chemical Tuning of Specific Capacitance in Functionalized Fluorographene. Chem. Mater., 31(13), 4698-4709, 2019. (DOI)
Vlček J, Lapčík L, Havrdová M, Poláková K, Lapčíková B, Opletal T, Froning JP, Otyepka M: Flow induced HeLa cell detachment kinetics show that oxygen-containing functional groups in graphene oxide are potent cell adhesion enhancers. Nanoscale, 11, 3222-3228 , 2019. (DOI)
Yalavarthi R, Naldoni A, Kment Š, Mascaretti L, Kmentová H, Tomanec O, Schmuki P, Zbořil R: Radiative and Non-Radiative Recombination Pathways in Mixed-Phase TiO2 Nanotubes for PEC Water-Splitting. Catal., 9(2), 204, 2019. (DOI)
Yang X, Wang S, Zhuang X, Tomanec O, Zbořil R, Yu DYW, Rogach AL: Polypyrrole and Carbon Nanotube Co-Composited Titania Anodes with Enhanced Sodium Storage Performance in Ether-Based Electrolyte. Adv. Suis. Sys, 3(4), 1800154, 2019. (DOI)
Zoppellaro G, Bakandritsos A, Tuček J, Blonski P, Susi T, Lazar P, Baďura Z, Steklý T, Opletalová A, Otyepka M, Zbořil R: Microwave Energy Drives “On–Off–On” Spin‐Switch Behavior in Nitrogen‐Doped Graphene. Adv. Funct. Mater., 31(37), 1902587, 2019. (DOI)
2018
Ajani H, Jansa J, Kopruluoglu C, Hobza P, Kryštof V, Lycka A, Lepšík M: Imidazo[1,2-c]pyrimidin-5(6H)-one as a novel core of cyclin-dependent kinase 2 inhibitors: Synthesis, activity measurement, docking, and quantum mechanical scoring. J. Mol. Recognit., 31(9), e2720, 2018. (DOI)
Angelopoulou A, Kolokithas-Ntoukas A, Papaioannou L, Kakazanis Z, Khoury N, Zoumpourlis V, Papatheodorou S, Kardamakis D, Bakandritsos A, Hatziantoniou S, Avgoustakis K: Canagliflozin-loaded magnetic nanoparticles as potential treatment of hypoxic tumors in combination with radiotherapy. Nanomedicine, 13(19), 2435-2454, 2018. (DOI)
Angelopoulou A, Voulgari E, Kolokithas-Ntoukas A, Bakandritsos A, Avgoustakis K: Magnetic Nanoparticles for the Delivery of Dapagliflozin to Hypoxic Tumors: Physicochemical Characterization and Cell Studies. AAPS PharmSciTech, 19(2), 621–633, 2018. (DOI)
Anitha VC, Goswami A, Sopha H, Nandan D, Gawande MB, Čépe K, Ng S, Zbořil R, Macak JM: Pt nanoparticles decorated TiO2 nanotubes for the reduction of olefins. Appl. Mater. Today, 10, 86-92, 2018. (DOI)
Bakandritsos A, Chronopoulos DD, Jakubec P, Pykal M, Čépe K, Steriotis T, Kalytchuk S, Petr M, Zbořil R, Otyepka M: High‐Performance Supercapacitors Based on a Zwitterionic Network of Covalently Functionalized Graphene with Iron Tetraaminophthalocyanine. Adv. Funct. Mater., 28(29), 1801111, 2018. (DOI)
Balzerová A, Opletalová A, Ranc V, Zbořil R: Multiplex competitive analysis of HER2 and EpCAM cancer markers in whole human blood using Fe2O3@Ag nanocomposite. Appl. Mater. Today, 13, 166-173, 2018. (DOI)
Bao X, Yuan Y, Chen J, Zhang B, Li D, Zhou D, Jing P, Xi G, Wang Y, Holá K, Shen D, Wu C, Song L, Liu C, Zbořil R, Qu S: In vivo theranostics with near-infrared-emitting carbon dots—highly efficient photothermal therapy based on passive targeting after intravenous administration. Light Sci. Appl., 7, 91, 2018. (DOI)
Berka K, Sršeň Š, Slavíček P: Je strojové učení budoucností teoretické chemie? Chemické listy, 112(10), 640-647, 2018. (DOI)
Bian H, Nguyen NT, Yoo J, Hejazi S, Mohajernia S, Mueller J, Spiecker E, Tsuchiya H, Tomanec O, Sanabria-Arenas BE, Zbořil R, Li YY, Schmuki P: Forming a Highly Active, Homogeneously Alloyed AuPt Co-catalyst Decoration on TiO2 Nanotubes Directly During Anodic Growth. ACS Appl. Mater. Interfaces , 10(21), 18220-18226, 2018. (DOI)
Blechta V, Drogowska K, Valeš V, Kalbáč M: Adsorption Site-Dependent Mobility Behavior in Graphene Exposed to Gas Oxygen. J. Phys. Chem. C, 122(37), 21493–21499, 2018. (DOI)
Caillaud M, Chantemargue B, Richard L, Vignaud L, Favreau F, Faye P, Vignoles P, Sturtz F, Trouillas P, Vallat J, Desmouliere A, Billet F: Local low dose curcumin treatment improves functional recovery and remyelination in a rat model of sciatic nerve crush through inhibition of oxidative stress. Neuropharmacol., 139, 98-116, 2018. (DOI)
Cassone G, Šponer J, Šponer JE, Pietrucci F, Saitta AM, Saija F: Synthesis of (D)-erythrose from glycolaldehyde aqueous solutions under electric field. Chem. Commun., 54, 3211-3214 , 2018. (DOI)
Chaloupková Z, Balzerová A, Medříková Z, Srovnal J, Hajduch M, Čépe K, Ranc V, Zbořil R: Label-free determination and multiplex analysis of DNA and RNA in tumor tissues. Appl. Mater. Today, 12, 85–91, 2018. (DOI)
Chantemargue B, Di Meo F, Berka K, Nicolas P, Arnion H, Essig M, Marquet P, Otyepka M, Trouillas P: Structural patterns of the human ABCC4/MRP4 exporter in lipid bilayers rationalize clinically observed polymorphisms. Pharmacol. Res., 133, 318-327, 2018. (DOI)
Chupani L, Niksirat H, Velíšek J, Stará A, Hradilová S, Kolařík J, Panáček A, Zusková E: Chronic dietary toxicity of zinc oxide nanoparticles in common carp (Cyprinus carpio L.): Tissue accumulation and physiological responses. Ecotoxicol. Environ. Saf., 147, 110-116, 2018. (DOI)
de la Torre B, Švec M, Hapala P, Redondo J, Krejčí O, Lo R, Manna D, Sarmah A, Nachtigallová D, Tuček J, Blonski P, Otyepka M, Zbořil R, Hobza P, Jelínek P: Non-covalent control of spin-state in metal-organic complex by positioning on N-doped graphene. Nat. Commun., 9, 2831 , 2018. (DOI)
Du L, Namvari M, Stadler FJ: Large amplitude oscillatory shear behavior of graphene derivative/polydimethylsiloxane. Rheol. Acta, 57, 429-443, 2018. (DOI)
Figiel M, Krepl M, Park S, Poznański J, Skowronek,Krzysztof , Gołąb A, Ha T, Šponer J, Nowotny M: Mechanism of polypurine tract primer generation by HIV-1 reverse transcriptase. J. Biol. Chem., 293, 191-202, 2018. (DOI)
Gade VB, Goswami A, Varma RS, Shelke SN, Gawande MB: Iron Oxide-Cobalt Nanocatalyst for O-tert-Boc Protection and O-Arylation of Phenols. Nanomaterials, 8(4), 246, 2018. (DOI)
Gucký T, Řezníčková E, Muchová RT, Jorda R, Klejová Z, Malíková V, Berka K, Bazgier V, Ajani H, Lepšík M, Divoký V, Kryštof V: Discovery of N2-(4-Amino-cyclohexyl)-9-cyclopentyl-N6-(4-morpholin-4-ylmethyl-phenyl)-9H-purine-2,6-diamine as a Potent FLT3 Kinase Inhibitor for Acute Myeloid Leukemia with FLT3 mutations. J. Med. Chem., 61(9), 3855–3869, 2018. (DOI)
Halder A, Kiliánová M, Yang B, Tyo EC, Seifert S, Prucek R, Panáček A, Suchomel P, Tomanec O, Gosztola DJ, Milde D, Wang H, Kvítek L, Zbořil R, Vajda Š: Highly Efficient Cu-Decorated Iron Oxide Nanocatalyst for Low Pressure CO2 Conversion. Appl. Catal., B, 225, 128-138, 2018. (DOI)
Han H, Jeon Y, Liu Z, Song T: Highly Graphitic Carbon Nanofibers Web as a Cathode Material for Lithium Oxygen Batteries. Appl. Sci. Basel, 8(2), 209, 2018. (DOI)
Han H, Kment Š, Karlický F, Wang L, Naldoni A, Schmuki P, Zbořil R: Sb-Doped SnO2 Nanorods Underlayer Effect to the alpha-Fe2O3 Nanorods Sheathed with TiO2 for Enhanced Photoelectrochemical Water Splitting. Small , 14(19), 1703860, 2018. (DOI)
Havrila M, Stadlbauer P, Kührová P, Banáš P, Mergny J, Otyepka M, Šponer J: Structural dynamics of propeller loop: towards folding of RNA G-quadruplex. Nucleic Acids Res., 46(17), 8754–8771, 2018. (DOI)
Hellerstedt J, Cahlík A, Švec M, de la Torre B, Moro-Lagares M, Chutora T, Papoušková B, Zoppellaro G, Mutombo P, Ruben M, Zbořil R, Jelínek P: On-surface structural and electronic properties of spontaneously formed Tb2Pc3 single molecule magnets. Nanoscale , 10(33), 15553-15563, 2018. (DOI)
Janáček D, Kvítek L, Karlíková M, Pospišková K, Šafařík I: Removal of silver nanoparticles with native and magnetically modified halloysite. Appl. Clay Sci., 162, 10–14, 2018. (DOI)
Kadam RG, Petr M, Zbořil R, Gawande MB, Jayaram RV: Hexagonal Mesoporous Silica Supported Ultrasmall Copper Oxides for Oxidative Amidation of Carboxylic Acids. ACS Sustainable Chem. Eng., 6(10), 12935-12945, 2018. (DOI)
Khatami M, Varma RS, Zafarnia N, Yaghoobi H, Sarani M, Kumar VG: Applications of green synthesized Ag, ZnO and Ag/ZnO nanoparticles for making clinical antimicrobial wound-healing bandages. Sustainable Chem. Pharm., 10, 9-15, 2018. (DOI)
Knippenberg S, Fabre G, Osella S, Di Meo F, Paloncýová M, Ameloot M, Trouillas P: Atomistic Picture of Fluorescent Probes with Hydrocarbon Tails in Lipid Bilayer Membranes: An Investigation of Selective Affinities and Fluorescent Anisotropies in Different Environmental Phases. Langmuir, 34(30), 9072-9084, 2018. (DOI)
Kolařík J, Prucek R, Tuček J, Filip J, Sharma VK, Zbořil R: Impact of inorganic ions and natural organic matter on arsenates removal by ferrate(VI): Understanding a complex effect of phosphates ions. Water Res., 141, 357-365, 2018. (DOI)
Koutsioukis A, Akouros A, Zbořil R, Georgakilas V: Solid phase extraction for the purification of violet, blue, green and yellow emitting carbon dots. Nanoscale, 10, 11293-11296, 2018. (DOI)
Krepl M, Voegele J, Kruse H, Duchardt-Ferner E, Woehnert J, Šponer J: An intricate balance of hydrogen bonding, ion atmosphere and dynamics facilitates a seamless uracil to cytosine substitution in the U-turn of the neomycin-sensing riboswitch. Nucleic Acids Res., 46(13), 6528-6543, 2018. (DOI)
Lapčík L, Maňas D, Lapčíková B, Vašina M, Staněk M, Čépe K, Vlček J, Waters KE, Greenwood RW, Rowson NA: Effect of filler particle shape on plastic-elastic mechanical behavior of high density poly(ethylene)/mica and poly(ethylene)/wollastonite composites. Composites Part B, 141, 92–99, 2018. (DOI)
Lazar P, Otyepková E, Pykal M, Čépe K, Otyepka M: Role of the puckered anisotropic surface in the surface and adsorption properties of black phosphorus. Nanoscale, 10, 8979-8988, 2018. (DOI)
Lerch MM, Di Donato M, Laurent AD, Medved M, Iagatti A, Bussotti L, Lapini A, Buma WJ, Foggi P, Szymański W, Feringa BL: Solvent Effects on the Actinic Step of Donor–Acceptor Stenhouse Adduct Photoswitching. Angew. Chem. Int. Ed., 130(27), 8195-8200, 2018. (DOI)
Lerch MM, Medved M, Lapini A, Laurent AD, Iagatti A, Bussotti L, Szymanski W, Buma WJ, Foggi P, Di Donato M, Feringa BL: Tailoring Photoisomerization Pathways in Donor-Acceptor Stenhouse Adducts: The Role of the Hydroxyl Group. J. Phys. Chem. A, 122(4), 955–964, 2018. (DOI)
Li D, Jing P, Sun L, An,Yang , Shan X, Lu X, Zhou D, Han D, Shen D, Zhai Y, Qu S, Zbořil R, Rogach AL: Near‐Infrared Excitation/Emission and Multiphoton‐Induced Fluorescence of Carbon Dots. Adv. Mater. , 30, 1705913 , 2018. (DOI)
Li Q, Froning JP, Pykal M, Zhang S, Wang Z, Vondrák M, Banáš P, Čépe K, Jurečka P, Šponer J, Zbořil R, Dong M, Otyepka M: RNA nanopatterning on graphene. 2D Mater, 5, 031006, 2018. (DOI)
Lischka H, Nachtigallová D, Aquino AJA, Szalay P, Plasser F, Machado FBC, Barbatti M: Multireference Approaches for Excited States of Molecules. Chem. Rev., 118(15), 7293–7361, 2018. (DOI)
Magro M, Baratella D, Bonaiuto E, Roger JDA, Vianello F: New Perspectives on Biomedical Applications of Iron Oxide Nanoparticles. Curr. Med. Chem., 25(4), 540-555, 2018. (DOI)
Magro M, De Liguoro M, Franzago E, Baratella D, Vianello F: The surface reactivity of iron oxide nanoparticles as a potential hazard for aquatic environments: A study on Daphnia magna adults and embryos. Sci. Rep., 8, 13017 , 2018. (DOI)
Magro M, Zaccarin M, Miotto G, Da Dalt L, Baratella D, Fariselli P, Gabai G, Vianello F: Analysis of hard protein corona composition on selective iron oxide nanoparticles by MALDI-TOF mass spectrometry: identification and amplification of a hidden mastitis biomarker in milk proteome. Anal. Bioanal.Chem., 410(12), 2949–2959, 2018. (DOI)
Matochová D, Medved M, Aristides B, Steklý T, Zbořil R, Otyepka M: 2D Chemistry - Chemical Control of Graphene Derivatization. J. Phys. Chem. Lett., 9(13), 3580–3585, 2018. (DOI)
Mayorga-Martínez CC, Sofer Z, Luxa J, Huber Š, Sedmidubsky D, Brázda P, Palatinus L, Mikulics M, Lazar P, Medlín R, Pumera M: TaS3 Nanofibers: Layered Trichalcogenide for High Performance Electronic and Sensing Devices. ACS Nano, 12(1), 464-473, 2018. (DOI)
Medved M, Zoppellaro G, Ugolotti J, Matochová D, Lazar P, Pospíšil T, Bakandritsos A, Tuček J, Zbořil R, Otyepka M: Reactivity of fluorographene is triggered by point defects: beyond the perfect 2D world. Nanoscale, 10, 4696-4707, 2018. (DOI)
Moro-Lagares M, Fernandez J, Roura-Bas P, Ibarra MR, Aligia AA, Serrate D: Quantifying the leading role of the surface state in the Kondo effect of Co/Ag(111). Phys. Rev. B, 97(23), 235442, 2018. (DOI)
Nachtigallová D, Antalík A, Lo R, Sedlak R, Manna D, Tuček J, Ugolotti J, Veis L, Legeza Ö, Pittner J, Zbořil R, Hobza P: Isolated Molecule of Iron(II)Phtalocyanine Exhibits Quintet Ground‐State: A Nexus between Theory and Experiment. Chem. Eur. J., 24(51), 13413-13417, 2018. (DOI)
Nandan D, Zoppellaro G, Medřík I, Aparicio C, Kumar P, Petr M, Tomanec O, Gawande MB, Varma R, Zbořil R: Cobalt-entrenched N-, O-, and S-tridoped carbons as efficient multifunctional sustainable catalysts for base-free selective oxidative esterification of alcohols. Green Chem., 20, 3542-3556 , 2018. (DOI)
Nguyen NT, Ozkan S, Tomanec O, Zbořil R, Schmuki P: Spaced Titania Nanotube Arrays Allow the Construction of an Efficient N-Doped Hierarchical Structure for Visible-Light Harvesting. ChemistryOpen, 7(2), 131–135, 2018. (DOI)
Nguyen NT, Ozkan S, Tomanec O, Zhou X, Zbořil R, Schmuki P: Nanoporous AuPt and AuPtAg alloy co-catalysts formed by dewetting–dealloying on an ordered TiO2 nanotube surface lead to significantly enhanced photocatalytic H2 generation. J. Mater. Chem. A, 6, 13599-13606 , 2018. (DOI)
Novák P, Kolář M, Machala L, Machalová Šišková K, Karlický F, Petr M, Zbořil R: Transformations of ferrates(iv,v,vi) in liquids: Mossbauer spectroscopy of frozen solutions. Phys. Chem. Chem. Phys., 20(48), 30247-30256, 2018. (DOI)
Olsbu IK, Zoppellaro G, Andersson KK, Boucher JL, Hersleth HP: Importance of Val567 on heme environment and substrate recognition of neuronal nitric oxide synthase. FEBS Open Bio, 8(9), 1553-1566, 2018. (DOI)
Padil VVT, Waclawek S, Cernik M, Varma RS: Tree gum-based renewable materials: Sustainable applications in nanotechnology, biomedical and environmental fields. Biotechnol. Adv., 36(7), 1984-2016, 2018. (DOI)
Paloncýová M, Langer M, Otyepka M: Structural Dynamics of Carbon Dots in Water and N,N-Dimethylformamide Probed by All-Atom Molecular Dynamics Simulations. J. Chem. Theory Comput., 14(4), 2076–2083, 2018. (DOI)
Panáček A, Kvítek L, Smékalová M, Večeřová R, Kolář M, Röderová M, Dyčka F, Šebela M, Prucek R, Tomanec O, Zbořil R: Bacterial resistance to silver nanoparticles and how to overcome it. Nat. Nanotechnol., 13, 65–71, 2018. (DOI)
Pecina A, Brynda J, Vrzal L, Gnanasekaran R, Hořejší M, Eyrilmez SM, Řezáč J, Lepšík M, Řezáčová P, Hobza P, Majer P, Veverka V, Fanfrlik J: Ranking Power of the SQM/COSMO Scoring Function on Carbonic AnhydraseII-Inhibitor Complexes. ChemPhysChem, 19(7), 873-879, 2018. (DOI)
Queck F, Krejčí O, Scheuerer P, Bolland F, Otyepka M, Jelínek P, Repp J: Bonding Motifs in Metal-Organic Compounds on Surfaces. J. Am. Chem. Soc., 140(40), 12884–12889, 2018. (DOI)
Ranc V, Žižka R, Chaloupková Z, Ševčík J, Zbořil R: Imaging of growth factors on a human tooth root canal by surface-enhanced Raman spectroscopy. Anal. Bioanal.Chem., 410(27), 7113–7120, 2018. (DOI)
Rezazgui O, Marchand G, Trouillas P, Siegler B, Leroy‐Lhez S: Synthesis and Studies of New Fluorescein‐Porphyrin Dyads: A Theoretical and Experimental Approach. ChemistrySelect, 3(39), 10959-10970, 2018. (DOI)
Roger JDA, Magro M, Spagnolo S, Bonaiuto E, Baratella D, Fasolato L, Vianello F: Antimicrobial and magnetically removable tannic acid nanocarrier: A processing aid for Listeria monocytogenes treatment for food industry applications. Food Chem., 267, 430-436, 2018. (DOI)
Salnikov E, Drung B, Fabre G, Itkin A, Otyepka M, Dencher NA, Schmidt B, Hauß T, Trouillas P, Bechinger B: Lipid bilayer position and orientation of novel carprofens, modulators of γ-secretase in Alzheimer's disease. Biochim. Biophys. Acta, Biomembr., 1860(11), 2224-2233, 2018. (DOI)
Sarmah A, Hobza P: Sequential BN-doping induced tuning of electronic properties in zigzag-edged graphene nanoribbons: a computational approach. RSC Adv., 8, 10964-10974 , 2018. (DOI)
Sarmah A, Hobza P: Understanding the non-covalent interaction mediated modulations on the electronic structure of quasi-zero-dimensional graphene nanoflakes. Phys. Chem. Chem. Phys., 20(27), 18718-18728, 2018. (DOI)
Sedlak R, Eyrilmez SM, Hobza P, Nachtigallova D: The role of the sigma-holes in stability of non-bonded chalcogenide ... benzene interactions: the ground and excited states. Phys. Chem. Chem. Phys., 20(1), 299-306, 2018. (DOI)
Sedlák R, Eyrilmez,Saltuk M. , Hobza P, Nachtigallová D: The role of the σ-holes in stability of non-bonded chalcogenide⋯benzene interactions: the ground and excited states. Phys. Chem. Chem. Phys., 20, 299-306, 2018. (DOI)
Sharma RK, Gaur R, Yadav M, Goswami A, Zbořil R, Gawande MB: An efficient copper-based magnetic nanocatalyst for the fixation of carbon dioxide at atmospheric pressure. Sci. Rep., 8, 2018. (DOI)
Skandalis A, Sergides A, Bakandritsos A, Pispas S: PLMA-b-POEGMA Amphiphilic Block Copolymers as Nanocarriers for the Encapsulation of Magnetic Nanoparticles and Indomethacin. Polymers, 10(1), 14, 2018. (DOI)
Smékalová M, Panáček A, Jančula D, Maršálek B, Kolařík J, Prucek R, Kvítek L, Zbořil R: Culture medium mediated aggregation and re-crystallization of silver nanoparticles reduce their toxicity. Appl. Mater. Today, 12, 198–206, 2018. (DOI)
Šponer J, Bussi G, Krepl M, Banáš P, Bottaro S, Cunha RA, Ley AG, Pinamonti G, Poblete S, Jurečka P, Walter NG, Otyepka M: RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview. Chem. Rev., 118(8), 4177–4338, 2018. (DOI)
Šrejber M, Navrátilová V, Paloncýová M, Bazgier V, Berka K, Anzenbacher P, Otyepka M: Membrane-attached mammalian cytochromes P450: An overview of the membrane's effects on structure, drug binding, and interactions with redox partners. J Inorg Biochem, 183, 117-136, 2018. (DOI)
Stasyuk OA, Sedlák R, Guerra CF, Hobza P: Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions. J. Chem. Theory Comput., 14(7), 3440–3450, 2018. (DOI)
Stetsovych O, Mutombo P, Švec M, Samal M, Nejedlý J, Císařová I, Vazquez H, Moro-Lagares M, Berger J, Vacek J, Stara IG, Stary I, Jelínek P: Large Converse Piezoelectric Effect Measured on a Single Molecule on a Metallic Surface. J. Am. Chem. Soc., 140(3), 940-946, 2018. (DOI)
Suchomel P, Kvítek L, Prucek R, Panáček A, Halder A, Vajda Š, Zbořil R: Simple size-controlled synthesis of Au nanoparticles and their size-dependent catalytic activity. Sci. Rep., 8, 4589, 2018. (DOI)
Szabla R, Kruse H, Stadlbauer P, Šponer J, Sobolewski AL: Sequential electron transfer governs the UV-induced self-repair of DNA photolesions. Chem. Sci., 9(12), 3131-3140, 2018. (DOI)
Tangoulis V, Lalioti N, Parthenios J, Boukos N, Malina O, Tuček J, Zbořil R: Noncovalent Grafting of a Dy-2(III) Single-Molecule Magnet onto Chemically Modified Multiwalled Carbon Nanotubes. Inorg. Chem., 57(11), 6391-6400, 2018. (DOI)
Tuček J, Blonski P, Malina O, Pumera M, Chua CK, Otyepka M, Zbořil R: Morphology‐Dependent Magnetism in Nanographene: Beyond Nanoribbons. Adv. Funct. Mater., 28(22), 1800592, 2018. (DOI)
Tuček J, Blonski P, Ugolotti J, Swain AK, Enoki T, Zbořil R: Emerging chemical strategies for imprinting magnetism in graphene and related 2D materials for spintronic and biomedical applications. Chem. Soc. Rev., 47, 3899-3990, 2018. (DOI)
Tuček J, Holá K, Zoppellaro G, Blonski P, Langer R, Medved M, Susi T, Otyepka M, Zbořil R: Zigzag sp2 Carbon Chains Passing through an sp3 Framework: A Driving Force toward Room-Temperature Ferromagnetic Graphene ACS Nano, 12(12), 12847–12859, 2018. (DOI)
Valenta T, Lapčíková B, Lapčík L: Determination of kinetic and thermodynamic parameters of food hydrocolloids/water interactions by means of thermal analysis and viscometry. Colloids Surf., A, 55, 270-279, 2018. (DOI)
Vitasková A, Kvítek L: Langmuir Films of Poly-L-lactic Acid - Their Nucleation and Growth. Chem. Listy, 112(6), 346-353, 2018. (DOI)
Wang Y, Delbecq F, Varma RS, Len C: Comprehensive study on expeditious conversion of pre-hydrolyzed alginic acid to furfural in Cu(II) biphasic systems using microwaves. Mol. Catal., 445, 73-79, 2018. (DOI)
Yang X, Wang J, Wang S, Wang H, Tomanec O, Zhu C, Zbořil R, Yu DYW, Rogach A: Vapor-Infiltration Approach toward Selenium Reduced Graphene Oxide Composites Enabling Stable and High-Capacity Sodium Storage. ACS Nano, 12(7), 7397-7405, 2018. (DOI)
Zgarbová M, Jurečka P, Šponer J, Otyepka M: A- to B-DNA Transition in AMBER Force Fields and its Coupling to Sugar Pucker. J. Chem. Theory Comput., 14(1), 319–328, 2018. (DOI)
Zierkiewicz W, Fanfrlík J, Michalczyk M, Michalska D, Hobza P: S⋯N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study. Chem. Phys., 500, 37-44, 2018. (DOI)
Ajani H, Pecina A, Eyrilmez SM, Fanfrlik J, Haldar S, Řezáč J, Hobza P, Lepšík M: Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking. ACS Omega, 2(7), 4022–4029, 2017. (DOI)
Bakandritsos A, Pykal M, Blonski P, Jakubec P, Chronopoulos DD, Poláková K, Georgakilas V, Cepe K, Tomanec O, Ranc V, Bourlinos AB, Zbořil R, Otyepka M: Cyanographene and Graphene Acid - Emerging Derivatives Enabling High-Yield and Selective Functionalization of Graphene. ACS Nano, 11(3), 2982–2991, 2017. (DOI)
Baratella D, Magro M, Jakubec P, Bonaiuto E, Roger JDA, Gerotto E, Zoppellaro G, Tuček J, Šafářová K, Zbořil R, Cecconello A, Willner I, Santagata S, Sambo P, Vianello F: Electrostatically stabilized hybrids of carbon and maghemite nanoparticles: electrochemical study and application. Phys. Chem. Chem. Phys., 19, 11668-11677, 2017. (DOI)
Baron D, Dolanská P, Medříková Z, Zbořil R, Petr J: On-line stacking of carboxylated magnetite core–shell nanoparticles in capillary electrophoresis. J. Sep. Sci., 40(11), 2482–2487, 2017. (DOI)
Bartali R, Otyepka M, Pykal M, Lazar P, Micheli V, Gottardi G, Laidani N: Interaction of the Helium, Hydrogen, Air, Argon, Nitrogen Bubbles with Graphite Surface in Water. ACS Appl. Mater. Interfaces, 9(20), 17517–17525, 2017. (DOI)
Bettanin F, Ferrão LFA, Pinheiro M, Aquino AJA, Lischka H, Machado FBC, Nachtigallová D: Singlet La and Lb Bands for N-Acenes (N = 2–7): A CASSCF/CASPT2 Study. J. Chem. Theory Comput., 13(9), 4297–4306, 2017. (DOI)
Blonski P, Otyepka M: First-principles study of the mechanism of wettability transition of defective graphene. Nanotechnology, 28(6), 064003, 2017. (DOI)
Blonski P, Tuček J, Sofer Z, Mazánek V, Petr M, Pumera M, Otyepka M, Zbořil R: Doping with Graphitic Nitrogen Triggers Ferromagnetism in Graphene. J. Am. Chem. Soc., 139(8), 3171–3180, 2017. (DOI)
Bourlinos AB, Georgakilas V, Mouselimis,Vasilios , Kouloumpis A, Mouzourakis,Eleftherios , Koutsioukis,Apostolos , Antoniou M, Gournis D, Karakassides MA, Deligiannakis Y, Urbanová V, Čépe K, Bakandritsos A, Zbořil R: Fullerol–graphene nanobuds: Novel water dispersible and highly conductive nanocarbon for electrochemical sensing. Appl. Mater. Today, 9, 71–76, 2017. (DOI)
Bourlinos AB, Rathi AK, Gawande MB, Holá K, Goswami A, Kalytchuk S, Karakassides MA, Kouloumpis A, Gournis D, Deligiannakis Y, Giannelis EP, Zbořil R: Fe(III)-functionalized carbon dots—Highly efficient photoluminescence redox catalyst for hydrogenations of olefins and decomposition of hydrogen peroxide. Appl. Mater. Today, 7, 179–184, 2017. (DOI)
Carazo Fernández A, Hyrsova L, Dušek J, Chodounská H, Horvátová A, Berka K, Bazgier V, Gan-Schreier H, Chamulitrat W, Kudová E, Pávek P: Acetylated deoxycholic (DCA) and cholic (CA) acids are potent ligands of pregnane X (PXR) receptor. Toxicol. Lett., 265, 86–96, 2017. (DOI)
Cassone G, Šponer J, Saija F, Di Mauro E, Saitta AM, Šponer JE: Stability of 2’,3’ and 3’,5’ cyclic nucleotides in formamide and in water: a theoretical insight into the factors controlling accumulation of nucleic acid building blocks in the prebiotic pool. Phys. Chem. Chem. Phys., 19, 1817-1825, 2017. (DOI)
Chaloupková Z, Balzerová A, Bařinková J, Medříková Z, Šácha P, Beneš P, Ranc V, Konvalinka J, Zbořil R: Label-free determination of prostate specific membrane antigen in human whole blood at nanomolar levels by magnetically assisted surface enhanced Raman spectroscopy. Anal. Chim. Acta, 997, 44-51, 2017. (DOI)
Chronopoulos DD, Aristides B, Pykal M, Zbořil R, Otyepka M: Chemistry, properties, and applications of fluorographene. Appl. Mater. Today, 9, 60-70, 2017. (DOI)
Chronopoulos DD, Bakandritsos A, Lazar P, Pykal M, Čépe K, Zbořil R, Otyepka M: High-Yield Alkylation and Arylation of Graphene via Grignard Reaction with Fluorographene. Chem. Mater., 29(3), 926–930, 2017. (DOI)
Costanzo G, Giorgi A, Scipioni A, Timperio AM, Mancone C, Tripodi M, Kapralov M, Krasavin E, Kruse H, Šponer J, Šponer JE, Ranc Václav , Otyepka M, Pino S, Di Mauro E: Nonenzymatic Oligomerization of 3',5' Cyclic CMP Induced by Proton- and UV-Irradiation Hints at a Non-Fastidious Origin of RNA. ChemiBioChem, 18(5), 1535–1543, 2017. (DOI)
Di Donato M, Lerch MM, Lapini A, Laurent AD, Iagatti A, Bussotti L, Ihrig SP, Medved M, Jacquemin D, Szymański W, Buma WJ, Foggi P, Feringa BL: Shedding Light on the Photoisomerization Pathway of Donor–Acceptor Stenhouse Adducts. J. Am. Chem. Soc., 139(44), 15596–15599, 2017. (DOI)
Diarra dit Konté N, Krepl M, Damberger FF, Duss O, Šponer J, Allain FH: Aromatic side-chain conformational switch on the surface of the RNA Recognition Motif enables RNA discrimination. Nat. Commun., 8(654), 2017. (DOI)
Eiyrilmez SM, Bernhardt E, Davalos J, Lepšík M, Hobza P, Assaf KI, Nau W H, Oliva JM, Fanfrlik J, Hnyk D: Binary twinned-icosahedral [B21H18]− interacts with cyclodextrins as a precedent for its complexation with other organic motifs. Phys. Chem. Chem. Phys., 19, 11748-11752, 2017. (DOI)
Fanfrlik J, Pecina A, Řezáč J, Sedlak R, Hnyk D, Lepšík M, Hobza P: B−H···π: A Nonclassical Hydrogen Bond or Dispersion Contact? Phys. Chem. Chem. Phys., 19, 18194-18200, 2017. (DOI)
Fanfrlik J, Švec P, Růžičková Z, Hnyk D, Růžička A, Hobza P: The Interplay between Various σ- and π-Hole Interactions of Trigonal Boron and Trigonal Pyramidal Arsenic Triiodides. Crystals , 7(7), 225, 2017. (DOI)
Fanfrlik J, Zierkiewicz W, Švec P, Růžičková Z, Řezáč J, Michalczyk M, Růžička A, Michalska D, Hobza P: Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes. J. Mol. Model., 23, 328, 2017. (DOI)
Fargašová A, Balzerová A, Prucek R, Htoutou Sedláková M, Bogdanová K, Gallo J, Kolář M, Ranc Václav , Zbořil R: Detection of Prosthetic Joint Infection Based on Magnetically Assisted Surface Enhanced Raman Spectroscopy Anal. Chem., 89(12), 6598–6607, 2017. (DOI)
Ferreira MI, Magro M, Ming CL, Rodrigues LFOS, do Prado DZ, Bonaiuto E, Baratella D, Roger JDA, Lima GPP, Rossetto M, Zennaro L, Vianello F: Sustainable production of high purity curcuminoids from Curcuma longa by magnetic nanoparticles: A case study in Brazil. J. Cleaner Prod., 154, 233–241, 2017. (DOI)
Figiel M, Krepl M, Poznaňaski J, Golab A, Šponer J, Nowotny M: Coordination between the polymerase and RNase H activity of HIV-1 reverse transcriptase. Nucleic Acids Res., 45(6), 3341–3352, 2017. (DOI)
Fihri A, Len C, Varma RS, Solhy A: Hydroxyapatite: A review of syntheses, structure and applications in heterogeneous catalysis. Coord. Chem. Rev., 347, 48-76, 2017. (DOI)
Froning JP, Lazar P, Pykal M, Li Q, Dong M, Zbořil R, Otyepka M: Direct mapping of chemical oxidation of individual graphene sheets through dynamic force measurements at the nanoscale. Nanoscale , 9, 119-127, 2017. (DOI)
Fu L, Datta KKR, Spyrou K, Qi G, Sardar A, Khader MM, Zbořil R, Giannelis EP: Phyllosilicate nanoclay-based aqueous nanoparticle sorbent for CO2 capture at ambient conditions. Appl. Mater. Today, 9, 451–455, 2017. (DOI)
Goswami A, Rathi AK, Aparicio C, Tomanec O, Petr M, Pocklanová R, Gawande MB, Varma RS, Zbořil R: In-situ Generation of Pd-Pt Core-shell Nanoparticles on Reduced Graphene Oxide (Pd@Pt/rGO) using Microwaves: Applications in Dehalogenation Reactions and Reduction of Olefins. ACS Appl. Mater. Interfaces, 9(3), 2815–2824, 2017. (DOI)
Han C, Machala L, Medřík I, Prucek R, Kralchevska RP, Dionysiou DD: Degradation of the cyanotoxin microcystin-LR using iron-based photocatalysts under visible light illumination. Environ. Sci. Pollut. Res., 24(23), 19435-19443, 2017. (DOI)
Han H, Riboni F, Karlický F, Kment Š, Goswami A, Sudhagar P, Yoo J, Wang L, Tomanec O, Petr M, Haderka O, Terashima C, Fujishima A, Schmuki P, Zbořil R: α-Fe2O3/TiO2 3D Hierarchical Nanostructures for enhanced Photoelectrochemical Water Splitting. Nanoscale, 9, 134-142, 2017. (DOI)
Havrila M, Stadlbauer P, Islam B, Otyepka M, Šponer J: Effect of Monovalent Ion Parameters on Molecular Dynamics Simulations of G-Quadruplexes. J. Chem. Theory Comput., 13(8), 3911–3926, 2017. (DOI)
Holá K, Sudolská M, Kalytchuk S, Nachtigallová D, Rogach AL, Otyepka M, Zbořil R: Graphitic Nitrogen Triggers Red Fluorescence in Carbon Dots. ACS Nano, 11(12), 12402–12410, 2017. (DOI)
Hou,Yuhui , Liu Y, Gao R, Li Q, Guo H, Goswami A, Zbořil R, Gawande MB, Zou X: Ag@CoxP Core@Shell Heterogeneous Nanoparticles as Efficient Oxygen Evolution Reaction Catalysts. ACS Catal., 2017, 7038–7042, 2017. (DOI)
Huličiak M, Bazgier V, Berka K, Kubala M: RH421 binds into the ATP-binding site on the Na+/K+-ATPase. Biochim. Biophys. Acta, Biomembranes, 1859(10), 2113–2122, 2017. (DOI)
Hylsová M, Carbain B, Fanfrlík J, Musilová L, Haldar S, Köprülüoğlu C, Ajani H, Brahmkshatriya PS, Jorda R, Kryštof V, Hobza P, Echalier AP, Lepšík M: Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines. Eur. J. Med. Chem., 126, 1118–1128, 2017. (DOI)
Islam B, Stadlbauer P, Ley AG, Pérez-Hernández G, Haider S, Neidle S, Bussi G, Banáš P, Otyepka M, Šponer J: Exploring the Dynamics of Propeller Loops in Human Telomeric DNA Quadruplexes Using Atomistic Simulations. J. Chem. Theory Comput., 13(6), 2458–2480, 2017. (DOI)
Jankovský O, Lojka M, Luxa J, Sedmidubsky D, Tomanec O, Zbořil R, Pumera M, Sofer Z: Selective bromination of graphene oxide by Hunsdiecker reaction. Chem. Eur. J., 23(43), 10473–10479, 2017. (DOI)
Kalytchuk S, Adam,Marcus , Tomanec O, Zbořil R, Gaponik N, Rogach AL: Sodium Chloride Protected CdHgTe Quantum Dot Based Solid-State Near-Infrared Luminophore for Light-Emitting Devices and Luminescence Thermometry. ACS Photonics, 4(6), 1459–1465, 2017. (DOI)
Karlický F, Otyepková E, Lo R, Pitoňák M, Jurečka P, Pykal M, Hobza P, Otyepka M: Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite. J. Chem. Theory Comput., 13(3), 1328–1340, 2017. (DOI)
Kmentová H, Kment Š, Wang L, Pausová Š, Václavů T, Kužel R, Han H, Hubička Z, Zlámal M, Olejníček J, Cada M, Krysa J, Zbořil R: Photoelectrochemical and structural properties of TiO2 nanotubes and nanorods grown on FTO substrate: Comparative study between electrochemical anodization and hydrothermal method used for the nanostructures fabrication. Catal. Today, 287, 130–136, 2017. (DOI)
Kořínková P, Bazgier V, Oklešťková J, Rárová L, Strnad M, Kvasnica M: Synthesis of novel aryl brassinosteroids through alkene cross-metathesis and preliminary biological study. Steroids, 127, 46-55, 2017. (DOI)
Kou J, Lu C, Wang J, Chen Y, Xu Z, Varma RS: Selectivity Enhancement in Heterogeneous Photocatalytic Transformations. Chem. Rev., 117(3), 1445–1514, 2017. (DOI)
Krepl M, Blatter M, Cléry A, Damberger FF, Allain FH, Šponer J: Structural study of the Fox-1 RRM protein hydration reveals a role for key water molecules in RRM-RNA recognition. Nucleic Acids Res., 45(13), 8046–8063, 2017. (DOI)
Lapčík L, Maňas D, Vašina M, Lapčíková B, Řezníček M, Zádrapa P: High density poly(ethylene)/CaCO3 hollow spheres composites for technical applications. Composites Part B, 113, 218–224, 2017. (DOI)
Lapčík L, Vašina M, Lapčíková B, Plšková M, Gál R, Brychtová M: Application of a vibration damping technique in characterizing mechanical properties of chicken meat batters modified with amaranth. J Food Measurements Charact, 11(4), 1987–1994, 2017. (DOI)
Lazar P, Martincová J, Otyepka M: Is Single Layer MoS2 Stable in the Air? Chem. Eur. J., 23(53), 13233–13239, 2017. (DOI)
Lazar P, Otyepka M: Role of the edge properties in hydrogen evolution reaction on MoS2. Chem. Eur. J., 23(20), 4863–4869, 2017. (DOI)
Luxa J, Mazánek V, Pumera M, Lazar P, Sedmidubsky D, Callisti M, Polcar T, Sofer Z: 2H → 1T Phase Engineering of Layered Tantalum Disulphides in Electrocatalysis: Oxygen Reduction Reaction. Chem. Eur. J., 23(33), 8082–8091, 2017. (DOI)
Luxa J, Vosecký P, Mazánek V, Sedmidubsky D, Pumera M, Lazar P, Sofer Z: Layered transition metal ditellurides in electrocatalytic applications – contrasting properties. ACS Catal., 7, 5706–5716, 2017. (DOI)
Magro M, Martinello T, Bonaiuto E, Gomiero,Chiara , Baratella D, Zoppellaro G, Cozza G, Patruno M, Zbořil R, Vianello F: Covalently bound DNA on naked iron oxide nanoparticles: Intelligent colloidal nano-vector for cell transfection. Biochim. Biophys. Acta, Gen. Subj., 1861(11), 2802-2810, 2017. (DOI)
Massiot J, Makky A, Di Meo F, Chapron D, Trouillas P, Rosilio V: Impact of lipid composition and photosensitizer hydrophobicity on the efficiency of light-triggered liposomal release. Phys. Chem. Chem. Phys., 19, 11460-11473, 2017. (DOI)
Medved M, Demissie T, McKee M, Hnyk D: The Behavior of a Paramagnetic System in Electric and Magnetic Fields as Exemplified by Revisiting Li@B10H14. Phys. Chem. Chem. Phys., 19, 12229-12236, 2017. (DOI)
Mlýnský V, Kührová P, Jurečka P, Šponer J, Otyepka M, Banáš P: Mapping the Chemical Space of the RNA Cleavage and its Implications for Ribozyme Catalysis. J. Phys. Chem. B, 121(48), 10828–10840, 2017. (DOI)
Navrátilová V, Paloncýová M, Berka K, Mise S, Haga Y, Matsumura C, Sakaki T, Inui H, Otyepka M: Molecular Insights into the Role of a Distal F240A Mutation that Alters CYP1A1 Activity towards Persistent Organic Pollutants. Biochim. Biophys. Acta, Gen. Subj., 1861(11), 2852-2860, 2017. (DOI)
Onoda J, Ondráček M, Jelínek P, Sugimoto Y: Electronegativity determination of individual surface atoms by atomic force microscopy. Nat. Commun., 8, 15155, 2017. (DOI)
Otyepková E, Lazar P, Luxa J, Berka K, Cepe K, Sofer Z, Pumera M, Otyepka M: Surface properties of MoS2 probed by inverse gas chromatography and their impact on electrocatalytic properties. Nanoscale, 9, 19236-19244, 2017. (DOI)
Pařil P, Baar J, Čermák P, Rademacher P, Prucek R, Sivera M, Panáček A: Antifungal effects of copper and silver nanoparticles against white and brown-rot fungi. J. Mater. Sci., 52(5), 2720–2729, 2017. (DOI)
Peixoto D, Figueiredo M, Gawande MB, Corvo MC, Vanhoenacker G, Afonso CAM, Ferreira LM, Branco PS: Developments in the reactivity of 2-methyl imidazolium salts. J. Org. Chem., 82(12), 6232–6241, 2017. (DOI)
Pokorná P, Krepl M, Kruse H, Šponer J: MD and QM/MM Study of the Quaternary HutP Homohexamer Complex with mRNA, L-histidine Ligand and Mg2+. J. Chem. Theory Comput., 13(11), 5658–5670, 2017. (DOI)
Presolski S, Wang L, Loo AH, Ambrosi A, Lazar P, Ranc V, Otyepka M, Zbořil R, Tomanec O, Ugolotti J, Sofer Z, Pumera M: Functional Nanosheet Synthons by Covalent Modification of Transition-Metal Dichalcogenides. Chem. Mater., 29(5), 2066–2073, 2017. (DOI)
Řezníčková E, Tenora L, Pospíšilová P, Galeta J, Jorda R, Berka K, Majer P, Potáček M, Kryštof V: ALK5 kinase inhibitory activity and synthesis of 2,3,4-substituted 5,5-dimethyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazoles. Eur. J. Med. Chem., 127, 632–642, 2017. (DOI)
Saladino R, Bizzarri BM, Botta L, Šponer J, Šponer JE, Georgelin T, Jaber M, Rigaud B, Kapralov M, Timoshenko GN, Rozanov A, Krasavin E, Timperio AM, Di Mauro E: Proton irradiation: a key to the challenge of N-glycosidic bond formation in a prebiotic context. Sci. Rep., 7, 14709, 2017. (DOI)
Sarmah A, Hobza P: Understanding the spin-dependent electronic properties of symmetrically far-edge doped zigzag graphene nanoribbon from a first principles study. RSC Adv., 7, 46604-46614, 2017. (DOI)
Sedlak R, Řezáč J: Empirical D3 Dispersion as a Replacement for ab Initio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory. J. Chem. Theory Comput., 13(4), 1638–1646, 2017. (DOI)
Sehnal D, Deshpande M, Svobodová Vařeková R, Mir S, Berka K, Midlik A, Pravda L, Velankar S, Koča J: LiteMol suite: interactive web-based visualization of large-scale macromolecular structure data Nature Methods, 14, 1121–1122, 2017. (DOI)
Sharma VK, Chen L, Marsalek B, Zbořil R, O'Shea KE, Dionysiou DD: Iron based sustainable greener technologies to treat cyanobacteria and microcystin-LR in water. Water Sci. Technol. Water Supply, 17(1), 107-114, 2017. (DOI)
Sigwalt D, Šekutor M, Cao L, Zavalij PY, Hostaš J, Ajani H, Hobza P, Mlinarić-Majerski K, Glaser R, Isaacs L: Unraveling the Structure–Affinity Relationship between Cucurbit[n]urils (n = 7, 8) and Cationic Diamondoids. J. Am. Chem. Soc., 139(8), 3249–3258, 2017. (DOI)
Sofer Z, Luxa J, Bouša D, Sedmidubsky D, Lazar P, Hartman T, Hardtdegen H, Pumera M: The covalent functionalization of layered black phosphorus. Angew. Chem., 129(33), 10023–10028, 2017. (DOI)
Sofer Z, Sedmidubsky D, Luxa J, Bousa,Daniel , Hube Š, Lazar P, Veselý M, Pumera M: Universal Method for Large Scale Synthesis of Layered Transition Metal Dichalcogenides. Chem. Eur. J., 23(42), 10177–10186, 2017. (DOI)
Šponer J, Bussi G, Stadlbauer P, Kührová P, Banáš P, Islam B, Haider S, Neidle S, Otyepka M: Folding of guanine quadruplex molecules–funnel-like mechanism or kinetic partitioning? An overview from MD simulation studies. Biochim. Biophys. Acta, Gen. Subj., 1861(5), 1246–1263, 2017. (DOI)
Šponer J, Krepl M, Banáš P, Kührová P, Zgarbová M, Jurečka P, Havrila M, Otyepka M: How to understand atomistic molecular dynamics simulations of RNA and protein– RNA complexes? WIREs RNA, 8(3), e1405, 2017. (DOI)
Stasyuk OA, Jakubec D, Vondrášek J, Hobza P: Noncovalent interactions in specific recognition motifs of protein–DNA complexes. J. Chem. Theory Comput., 13(2), 877–885, 2017. (DOI)
Sudolská M, Otyepka M: Exact roles of individual chemical forms of nitrogen in the photoluminescent properties of nitrogen-doped carbon dots. Appl. Mater. Today, 7, 190–200, 2017. (DOI)
Torre B, Švec M, Foti G, Krejčí O, Hapala P, Garcia-Lekue A, Frederiksen T, Zbořil R, Arnau A, Vázquez H, Jelínek P: Submolecular resolution by variation of the inelastic electron tunneling spectroscopy amplitude and its relation to the AFM/STM signal. Phys. Rev. Lett., 119(16), 166001, 2017. (DOI)
Tuček J, Holá K, Bourlinos AB, Blonski P, Bakandritsos A, Ugolotti J, Dubecký M, Karlický F, Ranc V, Cepe K, Otyepka M, Zbořil R: Room temperature organic magnets derived from sp3 functionalized graphene. Nat. Commun., 8, 14525 , 2017. (DOI)
Tuček J, Prucek R, Kolařík J, Zoppellaro G, Petr M, Filip J, Sharma VK, Zbořil R: Zero-Valent Iron Nanoparticles Reduce Arsenites and Arsenates to As(0) Firmly Embedded in Core-Shell Superstructure: Challenging Strategy of Arsenic Treatment under Anoxic Conditions. ACS Sustainable Chem. Eng., 5(4), 3027-3038, 2017. (DOI)
Valentová K, Kaňová K, Di Meo F, Palentová H, Chambers CS, Rydlová L, Petrásková L, Křenková A, Cvačka J, Trouillas P, Křen V: Chemoenzymatic Preparation and Biophysical Properties of Sulfated Quercetin Metabolites. Int. J. Mol. Sci., 18(11), 2231, 2017. (DOI)
Vavříková E, Křen V, Jezova-Kalachova L, Biler M, Chantemargue B, Pyszková M, Riva S, Kuzma M, Valentová K, Ulrichová J, Vrba J, Trouillas P, Vacek J: Novel flavonolignan hybrid antioxidants: From enzymatic preparation to molecular rationalization. Eur. J. Med. Chem., 127, 263–274, 2017. (DOI)
Wang L, Wang Y, Schmuki P, Kment Š, Zbořil R: Nanostar morphology of plasmonic particles strongly enhances photoelectrochemical water splitting of TiO2 nanorods with superior incident photon-to-current conversion efficiency in visible/near-infrared region. Electrochim. Acta, 260, 212-220, 2017. (DOI)
Wang Z, Chen R, Xiong Y, Cepe K, Schneider J, Zbořil R, Lee C, Rogach AL: Incorporating Copper Nanoclusters into Metal-Organic Frameworks: Confinement-Assisted Emission Enhancement and Application for Trinitrotoluene Detection. Part. Part. Syst. Charact. , 34(6), 1700029, 2017. (DOI)
Zgarbová M, Jurečka P, Banáš P, Havrila M, Šponer J, Otyepka M: Noncanonical α/γ Backbone Conformations in RNA and the Accuracy of Their Description by the AMBER Force Field. J. Phys. Chem. B, 121(11), 2420–2433, 2017. (DOI)
Zgarbová M, Jurečka P, Lankaš F, Cheatham TE, Šponer J, Otyepka M: Influence of BII Backbone Substates on DNA Twist: A Unified View and Comparison of Simulation and Experiment for all 136 Distinct Tetranucleotide Sequences. J. Chem. Inf. Model., 57(2), 275–287, 2017. (DOI)
2016
Cousido-Siah A, Ruiz FX, Fanfrlík J, Giménez-Dejoz J, Mitschler A, Kamlar M, Veselý J, Ajani H, Parés X, Farrés J, Hobza P, Podjarny AD: IDD388 polyhalogenated derivatives as probes for an improved structure-based selectivity of AKR1B10 inhibitors. ACS Chem. Biol., 11(10), 2693–2705, 2016. (DOI)
Andermark V, Göke K, Kokoschka M, Abu el Maaty MA, Lum CT, Zou T, Sun RW, Aguiló E, Oehninger L, Rodríguez L, Bunjes H, Wölfl S, Che C, Ott I: Alkynyl gold(I) phosphane complexes: evaluation of structure-activity-relationships for the phosphane ligands, effects on key signaling proteins and preliminary in-vivo studies with a nanoformulated complex. J. Inorg. Biochem., 160, 140–148, 2016. (DOI)
Bacalum M, Wang L, Boodts S, Yuan P, Leen V, Smisdom N, Fron E, Knippenberg S, Fabre G, Trouillas P, Beljonne D, Dehaen W, Boens N, Ameloot M: A blue-light-emitting BODIPY probe for lipid membranes. Langmuir, 32(14), 3495–3505, 2016. (DOI)
Baltus CB, Jorda R, Marot C, Berka K, Bazgier V, Kryštof V, Prié G, Viaud-Massuard M: Synthesis, Biological Evaluation and Molecular Modeling of a Novel Series of 7-Azaindole Based Tri-Heterocyclic Compounds as Potent CDK2/Cyclin E Inhibitors. Eur. J. Med. Chem., 108(27), 701–719, 2016. (DOI)
Bazgier V, Berka K, Otyepka M, Banáš P: Exponential repulsion improves structural predictability of molecular docking. J. Comput. Chem., 37(28), 2485–2494, 2016. (DOI)
Biler M, Trouillas P, Biedermann D, Křen V, Kubala M: Tunable optical properties of silymarin flavonolignans. J. Photochem. Photobiol., A, 328, 154–162, 2016. (DOI)
Billat P, Ossman T, Saint-Marcoux F, Essig M, Rerolle J, Kamar N, Rostaing L, Rostaing L, Kaminski H, Fabre G, Otyepka M, Woillard J, Marquet P, Trouillas P, Nicolas P: Multidrug resistance-associated protein 4 (MRP4) controls ganciclovir intracellular accumulation and contributes to ganciclovir-induced neutropenia in renal transplant patients. Pharmacol. Res., 111, 501–508, 2016. (DOI)
Blechta V, Mergl M, Drogowska K, Valeš V, Kalbáč M: NO2 Sensor with a Graphite Nanopowder Working Electrode. Sensor. Actuat. B-Chem., 226, 299–304, 2016. (DOI)
Bottaro S, Banáš P, Šponer J, Bussi G: Free Energy Landscape of GAGA and UUCG RNA Tetraloops. J. Phys. Chem. Lett., 7, 4032–4038, 2016. (DOI)
Čechová P, Berka K, Kubala M: Ion pathways in the Na+/K+-ATPase. J. Chem. Inf. Model., 56(12), 2434–2444, 2016. (DOI)
Chia X, Adriano A, Lazar P, Sofer Z, Luxa J, Pumera M: Layered Platinum Dichalcogenides (PtS2, PtSe2, and PtTe2) Electrocatalysis: Monotonic Dependence on the Chalcogen Size. Adv. Funct. Mater., 26(24), 4306–4318, 2016. (DOI)
Chia X, Ambrosi A, Lazar P, Sofer Z, Pumera M: Electrocatalysis of layered Group 5 metallic transition metal dichalcogenides (MX2, M = V, Nb, and Ta; X = S, Se, and Te). J. Mater. Chem. A, 4(37), 14241-14253, 2016. (DOI)
Chia X, Lazar P, Sofer Z, Luxa J, Pumera M: Layered SnS versus SnS2: Valence and Structural Implications on Electrochemistry and Clean Energy Electrocatalysis. J. Phys. Chem. C, 120(42), 24098–24111, 2016. (DOI)
Datta KJ, Datta KKR, Gawande MB, Ranc V, Čépe K, Malgras V, Yamauchi Y, Varma RS, Zbořil R: Pd@Pt Core-Shell Nanoparticles with Branched Dandelion-like Morphology as Highly Efficient Catalysts for Olefin Reduction. Chem. Eur. J. , 21, 1-6, 2016. (DOI)
Datta KJ, Gawande MB, Kumara Ramanatha Datta K, Ranc V, Pechoušek J, Křížek M, Tuček J, Kale S, Pospíšil P, Varma RS, Asefa T, Zoppellaro G, Zbořil R: Micro-Mesoporous Iron Oxides with Record Efficiency for Decomposition of Hydrogen Peroxide: Morphology Driven Catalysis for Degradation of Organic Contaminants. J. Mater. Chem. A., 4, 596-604, 2016. (DOI)
Datta KJ, Rathi AK, Gawande MB, Ranc V, Zoppellaro G, Varma RS, Zbořil R: Base-Free Transfer Hydrogenation of Nitroarenes Catalyzed by Micro-Mesoporous Iron Oxide. ChemCatChem, 8(14), 2351–2355, 2016. (DOI)
Datta KK, qi G, Zbořil R, Giannelis EP: Yellow emitting carbon dots with superior colloidal, thermal, and photochemical stability. J. Mater. Chem. C, 4, 9798-9803, 2016. (DOI)
Di Meo F, Fabre G, Berka K, Ossman T, Chantemargue B, Paloncýová M, Marquet P, Otyepka M, Trouillas P: In Silico Pharmacology: Drug Membrane Partitioning and Crossing. Pharmacol. Res., 111, 471–486, 2016. (DOI)
Disale S, Kale S, Abraham G, Kahandal S, Sawarkar AN, Gawande MB: A Sustainable and Efficient Synthesis of Benzyl Phosphonates Using PEG/KI Catalytic System. Front. Chem., 4(35), 1-6, 2016. (DOI)
Douvalis AP, Bourlinos AB, Tuček J, Čépe K, Bakas T, Zbořil R: Development of novel FePt/nanodiamond hybrid nanostructures: L10 phase size-growth suppression and magnetic properties. J. Nanopart. Res., 18(115), 1-19, 2016. (DOI)
Dršata T, Zgarbová M, Jurečka P, Šponer J, Lankaš F: On the Use of Molecular Dynamics Simulations for Probing Allostery through DNA. Biophys. J., 110(4), 874–876, 2016. (DOI)
Dubecký M, Mitas L, Jurečka P: Noncovalent Interactions by Quantum Monte Carlo. Chem. Rev., 116(9), 5188–5215, 2016. (DOI)
Fanfrlik J, Holub J, Růžičková Z, Řezáč J, Lane P, Wann D, Hnyk D, Růžička A, Hobza P: Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes. ChemPhysChem, 17(21), 3373–3376, 2016. (DOI)
Fanfrlík J, Sedlak R, Pecina A, Rulíšek L, Dostál L, Moncol J, Růžička A, Hobza P: The non-planarity of the Benzene Molecule in the X-ray Structure of the Chelated Bismuth(III) Heteroboroxine Complex Is not Supported by Quantum Mechanical Calculations. Dalton T., 45(2), 462-465, 2016. (DOI)
Fernández J, Moro-Lagares M, Serrate D, Aligia A A : Manipulation of the surface density of states of Ag(111) by means of resonators: Experiment and theory. Phys. Rev. B, 94(7), 075408 , 2016. (DOI)
Fourré I, Di Meo F, Podloucká P, Otyepka M, Trouillas P: Dimerization of quercetin, Diels-Alder vs. radical-coupling approach: a joint thermodynamics, kinetics, and topological study. J. Mol. Model., 22(8), 1-14, 2016. (DOI)
Galindo-Murillo R, Robertson JC, Zgarbová M, Šponer J, Otyepka M, Jurečka P, Cheatham TE: Assessing the current state of AMBER force field modifications for DNA. J. Chem. Theory Comput., 12(8), 4114–4127, 2016. (DOI)
Gallo J, Panáček A, Prucek R, Kriegova E, Hradilová S, Hobza M, Holinka M: Silver Nanocoating Technology in the Prevention of Prosthetic Joint Infection. Materials , 9(5), 337, 2016. (DOI)
Gawande MB, Goswami A, Felpin F, Asefa T, Huang X, Silva R, Zou X, Zbořil R, Varma RS: Cu and Cu-Based Nanoparticles: Synthesis and Applications in Catalysis. Chem. Rev., 116(6), 3722–3811, 2016. (DOI)
Georgakilas V, Bourlinos AB, Ntararas E, Ibraliu A, Gournis D, Dimos K, Kouloumpis A, Zbořil R: Graphene nanobuds: Synthesis and selective organic derivatisation. Carbon, 110, 51–55, 2016. (DOI)
Georgakilas V, Tiwari JN, Kemp KC, Perman JA, Bourlinos AB, Kim KS, Zbořil R: Noncovalent Functionalization of Graphene and Graphene Oxide for Energy Materials, Biosensing, Catalytic, and Biomedical Applications. Chem. Rev., 116(9), 5464–5519, 2016. (DOI)
Georgiou Y, Mouzourakis E, Bourlinos AB, Zbořil R, Karakassides MA, Douvalis AP, Bakas T, Deligiannakis Y: Surface decoration of amine-rich carbon nitride with iron nanoparticles for arsenite (AsIII) uptake: The evolution of the Fe-phases under ambient conditions. J. Hazard. Mater., 312, 243–253, 2016. (DOI)
Givelet CC, Dron PI, Wen J, Magnera TF, Zamadar M, Čépe K, Fujiwara H, Shi Y, Tuchband MR, Clark N, Zbořil R, Michl J: Challenges in the Structure Determination of Self-Assembled Metallacages. What Do Cage Cavities Contain, Internal Vapor Bubbles or Solvent and/or Counterions? J. Am. Chem. Soc., 138(20), 6676–6687, 2016. (DOI)
Henne FD, Watt FA, Schwedtmann K, Hennersdorf F, Kokoschka M, Weigand JJ: Tetra-cationic imidazoliumyl-substituted phosphorus–sulfur heterocycles from a cationic organophosphorus sulfide. Chem. Commun., 52(10), 2023-2026, 2016. (DOI)
Hostaš J, Sigwalt D, Šekutor M, Ajani H, Dubecký M, Řezáč J, Zavalij PY, Cao L, Wohlschlager C, Mlinarić-Majerski K, Isaacs L, Glaser R, Hobza P: A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions. Chem. Eur. J., 22(48), 17226–17238, 2016. (DOI)
Ison J, Rapacki K, Ménager H, Kalaš M, Rydza E, Chmura P, Anthon C, Beard N, Berka K, Bolser D, Booth T, Bretaudeau A, Brezovsky J, Casadio R, Cesareni G, Coppens F, Cornell M, Cuccuru G, Davidsen K, Vedova GD, Dogan T, Doppelt-Azeroual O, Emery L, Gasteiger E, Gatter T, Goldberg T, Grosjean M, Grüning B, Helmer-Citterich M, Ienasescu H, Ioannidis V, Jespersen MC, Jimenez R, Juty N, Juvan P, Koch M, Laibe C, Li J, Licata L, Mareuil F, Mičetić I, Friborg RM, Moretti S, Morris C, Möller S, Nenadic A, Peterson H, Profiti G, Rice P, Romano P, Roncaglia P, Saidi R, Schafferhans A, Schwämmle V, Smith C, Sperotto MM, Stockinger H, Vařeková RS, Tosatto SC, de la Torre V, Uva P, Via A, Yachdav G, Zambelli F, Vriend G, Rost B, Parkinson H, Løngreen P, Brunak S: Tools and data services registry: a community effort to document bioinformatics resources. Nucl. Acids Res., 44(D1), D38-D47, 2016. (DOI)
Jakubec P, Urbanová V, Medříková Z, Zbořil R: Advanced Sensing of Antibiotics with Magnetic Gold Nanocomposite: Electrochemical Detection of Chloramphenicol. Chem. Eur. J., 22(40), 14279–14284, 2016. (DOI)
Jayaramulu K, Datta KKR, Rösler C, Petr M, Otyepka M, Zbořil R, Fischer RA: Biomimetic Superhydrophobic/Superoleophilic Highly Fluorinated Graphene Oxide and ZIF-8 Composites for Oil–Water Separation. Angew. Chem. Int. Ed., 55(3), 1178–1182, 2016. (DOI)
Jiravová J, Tománková Bartoň K, Harvanová M, Malina L, Malohlava J, Luhová L, Panáček A, Manisová B, Kolářová H: The effect of silver nanoparticles and silver ions on mammalian and plant cells in vitro. Food Chem. Toxicol., 96, 50–61, 2016. (DOI)
Kalytchuk S, Zhovtiuk O, Kershaw SV, Zbořil R, Rogach AL: Temperature-Dependent Exciton and Trap-Related Photoluminescence of CdTe Quantum Dots Embedded in a NaCl Matrix: Implication in Thermometry. Small, 12(4), 466–476, 2016. (DOI)
Kment Š, Cada M, Hubicka Z, Krysa J, Kmentová H, Olejníček J, Cílová-Zlámalová Z, Zbořil R: Role of ion bombardment, film thickness and temperature of annealing on PEC activity of very-thin film hematite photoanodes deposited by advanced magnetron sputtering. Int. J. Hydrogen Energ., 41(27), 11547–11557, 2016. (DOI)
Kokoschka M, Galgonek J, Vondrášek J, Hobza P: Computational methods for the description of pharmacologically relevant platinum complexes - molecular structure and bond dissociation. Phys. Chem. Chem. Phys. , 18(5), 4051-4062, 2016. (DOI)
Kolář M, Novák P, Šišková KM, Machala L, Malina O, Tuček J, Sharma VK, Zbořil R: Impact of inorganic buffering ions on the stability of Fe(VI) in aqueous solution: role of the carbonate ion. Phys. Chem. Chem. Phys., 18(6), 4415-4422, 2016. (DOI)
Kolář MH, Hobza P: Computer Modeling of Halogen Bonds and Other σ-Hole Interactions. Chem. Rev., 116(9), 5155–5187, 2016. (DOI)
Komínková Z, Kalbáč M: Electrochemical charging of the single-layer graphene membrane. Phys. Status Solidi B, 253(12), 2331–2335, 2016. (DOI)
Kozák O, Sudolská M, Pramanik G, Cígler P, Otyepka M, Zbořil R: Photoluminescent Carbon Nanostructures. Chem. Mater, 28(12), 4085–4128, 2016. (DOI)
Kralchevska RP, Prucek R, Kolařík J, Tuček J, Machala L, Filip J, Sharma VK, Zbořil R: Remarkable efficiency of phosphate removal: Ferrate(VI)-induced in situ sorption on core-shell nanoparticles. Water Res., 103, 83-91, 2016. (DOI)
Kubala M, Čechová P, Geletičová J, Biler M, Štenclová T, Trouillas P, Biedermann D: Flavonolignans As a Novel Class of Sodium Pump Inhibitors. Front. Physiol., 7, 115, 2016. (DOI)
Kührová P, Best RB, Bottaro S, Bussi G, Šponer J, Otyepka M, Banáš P: Computer Folding of RNA Tetraloops: Identification of Key Force Field Deficiencies. J. Chem. Theory Comput., 12(9), 4534–4548, 2016. (DOI)
Kvasnica M, Oklešťková J, Bazgier V, Rárová L, Kořínková P, Mikulík J, Buděšínský M, Béres T, Berka K, Lu Q, Russinova E, Strnad M: Design, synthesis and biological activities of new brassinosteroid analogues with phenyl group in the side chain. Org. Biomol. Chem. , 14(37), 8691-8701, 2016. (DOI)
Lamie PF, Ali WAM, Bazgier V, Rárová L: Novel N-substituted indole Schiff bases as dual inhibitors of cyclooxygenase-2 and 5-lipoxygenase enzymes: Synthesis, biological activities in vitro and docking study. Eur. J. Med. Chem., 123, 803–813, 2016. (DOI)
Lapčík L, Otyepka M, Otyepková E, Lapčíková B, Gabriel R, Gavenda A, Prudilová B: Surface heterogeneity: Information from inverse gas chromatography and application to model pharmaceutical substances. Curr. Opin. Colloid Interface Sci., 24, 64–71, 2016. (DOI)
Lapčík L, Ruszala MJ, Vašina M, Lapčíková B, Vlček J, Rowson NA, Grover LM, Greenwood RW: Hollow spheres as nanocomposite fillers for aerospace and automotive composite materials applications. Composites Part B, 106, 74–80, 2016. (DOI)
Lapčík L, Vašina M, Lapčíková B, Valenta T: Study of bread staling by means of vibro-acoustic, tensile and thermal analysis techniques. J. Food. Eng., 178, 31–38, 2016. (DOI)
Lo R, Švec P, Růžičková Z, Růžička A, Hobza P: On the nature of the stabilisation of the E⋯π pnicogen bond in the SbCl3⋯toluene complex. Chem. Commun., 52, 3500-3503, 2016. (DOI)
Magro M, Domeneghetti S, Baratella D, Jakubec P, Salviulo G, Bonaiuto E, Venier P, Malina O, Tuček J, Ranc V, Zoppellaro G, Zbořil R, Vianello F: Colloidal Surface Active Maghemite Nanoparticles for Biologically Safe CrVI Remediation: from Core-Shell Nanostructures to Pilot Plant Development. Chem. Eur. J., 22(40), 14219–14226, 2016. (DOI)
Magro M, Fasolato L, Bonaiuto E, Andreani NA, Baratella D, Corraducci V, Miotto G, Cardazzo B, Vianello F: Enlightening mineral iron sensing in Pseudomonas fluorescens by surface active maghemite nanoparticles: involvement of the OprF porin. Biochim. Biophys. Acta, Gen. Subj., 1860(10), 2202–2210, 2016. (DOI)
Magro M, Moritz DE, Bonaiuto E, Baratella D, Terzo M, Jakubec P, Malina O, Čépe K, de Aragao GMF, Zbořil R, Vianello F: Citrinin mycotoxin recognition and removal by naked magnetic nanoparticles. Food Chem., 203, 505–512, 2016. (DOI)
Miotto G, Magro M, Terzo M, Zaccarin M, Dalt DL, Bonaiuto E, Baratella D, Gabai G, Vianello F: Protein corona as a proteome fingerprint: The example of hidden biomarkers for cow mastitis. Colloid. Surface. B., 140, 40–49, 2016. (DOI)
Navrátilová V, Paloncýová M, Berka K, Otyepka M: Effect of Lipid Charge on Membrane Immersion of Cytochrome P450 3A4. J. Phys. Chem. B, 120(43), 11205–11213, 2016. (DOI)
Otyepková E, Lazar P, Cepe K, Tomanec O, Otyepka M: Organic adsorbates have higher affinities to fluorographene than to graphene. Appl. Mat. Today, 5, 142–149, 2016. (DOI)
Paloncýová M, Navrátilová V, Berka K, Laio A, Otyepka M: Role of Enzyme Flexibility in Ligand Access and Egress to Active Site – Bias-Exchange Metadynamics Study of 1,3,7-Trimethyluric Acid in Cytochrome P450 3A4 J. Chem. Theory Comput., 12(4), 2101–2109, 2016. (DOI)
Panáček A, Smékalová M, Večeřová R, Bogdanová K, Röderová M, Kolář M, Kilianová M, Hradilová Š, Froning JP, Havrdová M, Prucek R, Zbořil R, Kvítek L: Silver nanoparticles strongly enhance and restore bactericidal activity of inactive antibiotics against multiresistant Enterobacteriaceae. Colloids Surf., B, 142, 392–399, 2016. (DOI)
Patel RV, Syed R, Rathi AK, Lee Y, Sung J, Keum Y: Chrysin-piperazine conjugates as antioxidant and anticancer agents. Eur. J. Pharm. Sci., 88, 166–177, 2016. (DOI)
Pecina A, Meier R, Fanfrlík J, Lepšík M, Řezáč J, Hobza P, Baldauf C: The SQM/COSMO Filter: Reliable Native Pose Identification Based on the Quantum-Mechanical Description of Protein–Ligand Interactions and Implicit COSMO Solvation. Chem. Commun., 52, 3312-3315, 2016. (DOI)
Pejchal V, Štěpánková Š, Pejchalová M, Královec K, Havelek R, Růžičková Z, Ajani H, Lo R, Lepšík M: Synthesis, structural characterization, docking, lipophilicity and cytotoxicity of 1-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-alkyl carbamates, novel acetylcholinesterase and butyrylcholinesterase pseudo-irreversible inhibitors. Bioorg. Med. Chem., 24(7), 1560–1572, 2016. (DOI)
Peppas GD, Bakandritsos A, Charalampakos VP, Pyrgioti EC, Tuček J, Zbořil R, Gonos IF: Ultrastable Natural Ester Based Nanofluids for High Voltage Insulation Applications. ACS Appl. Mater. Interfaces, 8(38), 25202–25209, 2016. (DOI)
Pocklanová R, Rathi AK, Gawande MB, Datta KKR, Ranc V, Čépe K, Petr M, Varma RS, Kvítek L, Zbořil R: Gold nanoparticle-decorated graphene oxide: Synthesis and Application in oxidation reactions under benign conditions. J. Mol. Catal. A: Chem., 424, 121–127, 2016. (DOI)
Poulíčková A, Neustuoa J, Hašler P, Tomanec O, Cox EJ: A new species, Navicula lothargeitleri sp. nov., within the Navicula cryptocephala complex (Bacillariophyceae). Phytotaxa, 273(1), 2016. (DOI)
Pykal M, Jurečka P, Karlický F, Otyepka M: Modelling of graphene functionalization. Phys. Chem. Chem. Phys., 18(48), 6351-6372, 2016. (DOI)
Pykal M, Zbořil R, Otyepka M: Fluorografen – benjamínek v rodině grafenových derivátů. Chem. Listy, 110(5), 335-343, 2016. (DOI)
Pyszková M, Biler M, Biedermann D, Valentová K, Kuzma M, Vrba J, Ulrichová J, Sokolová R, Mojović M, Popović-Bijelić A, Kubala M, Trouillas P, Křen V, Vacek J: Flavonolignan 2,3-dehydroderivatives: Preparation, antiradical and cytoprotective Activity. Free. Radical. Bio. Med., 90, 114–125, 2016. (DOI)
Rai SL, Singh P, Kumar R, Tewari AK, Hostáš J, Gnanasekaran R, Hobza P: Experimental and Theoretical Study for the Assessment of the Conformational Stability of Polymethylene-Bridged Heteroaromatic Dimers: A Case of Unprecedented Folding. Cryst. Growth Des., 16(3), 1176–1180, 2016. (DOI)
Rathi AK, Gawande MB, Ranc V, Pechoušek J, Petr M, Čépe K, Varma RS, Zbořil R: Continuous flow hydrogenation of nitroarenes, azides and alkenes using maghemite–Pd nanocomposites. Catal. Sci. Technol., 6, 152-160, 2016. (DOI)
Reckmeier CJ, Wang Y, Zbořil R, Rogach AL: Influence of Doping and Temperature on Solvatochromic Shifts in Optical Spectra of Carbon Dots. J. Phys. Chem. C, 120(19), 10591–10604, 2016. (DOI)
Řezáč J, Hobza P: Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications. Chem. Rev., 116(9), 5038–5071, 2016. (DOI)
Rezazgui O, Trouillas P, Qiu S, Siegler B, Gierschner J, Leroy-Lhez S: Synthesis and Conformation of a Novel Fluorescein-Zn-Porphyrin Dyad and Intramolecular Energy Transfer. New J. Chem., 40(12), 3843-3856, 2016. (DOI)
Sarkar S, Sudolská M, Dubecký M, Reckmeier CJ, Rogach AL, Zbořil R, Otyepka M: Graphitic Nitrogen Doping in Carbon Dots Causes Red-Shifted Absorption. J. Phys. Chem. C, 120(2), 1303–1308, 2016. (DOI)
Scott EE, Wolf CR, Otyepka M, Humphreys SC, Reed JR, Henderson CJ, McLaughlin LA, Paloncýová M, Navrátilová V, Berka K, Anzenbacher P, Dahal UP, Barnaba C, Brozik JA, Jones JP, Estrada DF, Laurence JS, Park JW, Backes WL: The Role of Protein-Protein and Protein-Membrane Interactions on P450 Function. Drug. Metab. Dispos., 44(4), 576-590, 2016. (DOI)
Sedlák R, Stasyuk OA, Guerra CF, Řezáč J, Růžička A, Hobza P: A new insight into the nature of bonding in the dimers of Lappert’s stannylene and its Ge analogs. A quantum mechanical study. J. Chem. Theory Comput., 12(4), 1696–1704, 2016. (DOI)
Sharma RK, Dutta S, Sharma S, Zbořil R, Varma RS, Gawande MB: Fe3O4 (Iron oxide)-supported nanocatalysts: synthesis, characterization and applications in coupling reactions. Green Chem., 18(11), 3184-3209, 2016. (DOI)
Sharma RK, Yadav M, Gaur R, Gupta R, Adholeya A, Gawande MB: Synthesis of Iron Oxide Palladium Nanoparticles and Their Catalytic Applications for Direct Coupling of Acyl Chlorides with Alkynes. ChemPlusChem, 81(12), 1312–1319, 2016. (DOI)
Sharma RK, Yadav M, Monga Y, Gaur R, Adholeya A, Zbořil R, Varma RS, Gawande MB: Silica-based Magnetic Manganese Nanocatalyst – Applications in the Oxidation of Organic Halides and Alcohols. ACS Sustainable Chem. Eng., 4(3), 1123–1130, 2016. (DOI)
Sharma VK, Chen L, Zbořil R: High Valent FeVI (Ferrate): A Sustainable Green Oxidant in Organic Chemistry and Transformation of Pharmaceuticals. ACS Sustainable Chem. Eng., 4(1), 18–34, 2016. (DOI)
Slovák P, Malina O, Kašlík J, Tomanec O, Tuček J, Petr M, Filip J, Zoppellaro G, Zbořil R: Zero-Valent Iron Nanoparticles with Unique Spherical 3D Architectures Encode Superior Efficiency in Copper Entrapment. ACS Sustainable Chem. Eng, 4(5), 2748–2753, 2016. (DOI)
Smékalová M, Aragon V, Panáček A, Prucek R, Zbořil R, Kvítek L: Enhanced antibacterial effect of antibiotics in combination with silver nanoparticles against animal pathogens. Vet. J., 209, 174–179, 2016. (DOI)
Stadlbauer P, Mazzanti L, Cragnolini T, Wales DJ, Derreumaux P, Pasquali S, Šponer J: Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes. J. Chem. Theory Comput., 12(12), 6077–6097, 2016. (DOI)
Strašák T, Malý M, Müllerová M, Čermák J, Kormunda M, Čapková P, Matoušek J, Červenková Šťastná L, Rejnek J, Holubová JJ, Čépe K: Synthesis and characterization of carbosilane dendrimer–sodium montmorillonite clay nanocomposites. Experimental and theoretical studies. RSC Adv., 6, 43356-43366, 2016. (DOI)
Suchomel P, Prucek R, Černá K, Fargašová A, Panáček A, Gedanken A, Zbořil R, Kvítek L: Highly efficient silver particle layers on glass substrate synthesized by the sonochemical method for surface enhanced Raman spectroscopy purposes. Ultrason. Sonochem., 32, 165–172, 2016. (DOI)
Sun C, Zhang Y, Wang P, Yang Y, Wang Y, Xu J, Wang Y, Yu WW: Synthesis of Nitrogen and Sulfur Co-doped Carbon Dots from Garlic for Selective Detection of Fe3+. Nanoscale Res. Lett., 11(10), 1-9, 2016. (DOI)
Trouillas P, Sancho-García JC, De Freitas V, Gierschner J, Otyepka M, Dangles O: Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment. Chem. Rev., 116(9), 4937–4982, 2016. (DOI)
Tuček J, Blonski P, Sofer Z, Šimek P, Petr M, Pumera M, Otyepka M, Zbořil R: Sulfur Doping Induces Strong Ferromagnetic Ordering in Graphene: Effect of Concentration and Substitution Mechanism. Adv. Mater., 28(25), 5045–5053, 2016. (DOI)
Tuček J, Sofer Z, Bouša D, Pumera M, Holá K, Malá A, Poláková K, Havrdová M, Čépe K, Tomanec O, Zbořil R: Air-stable superparamagnetic metal nanoparticles entrapped in graphene oxide matrix. Nat. Commun., 7, 12879 , 2016. (DOI)
Ulbrich K, Holá K, Šubr V, Bakandritsos A, Tuček J, Zbořil R: Targeted Drug Delivery with Polymers and Magnetic Nanoparticles: Covalent and Noncovalent Approaches, Release Control, and Clinical Studies. Chem. Rev., 116(9), 5338–5431, 2016. (DOI)
Urbanová V, Bakandritsos A, Jakubec P, Szambó T, Zbořil R: A facile graphene oxide based sensor for electrochemical detection of neonicotinoids. Biosens. Bioelectron., 89(1), 532–537, 2016. (DOI)
Urbanová V, Karlický F, Matěj A, Šembera F, Janoušek Z, Perman JA, Ranc V, Čépe K, Michl J, Otyepka M, Zbořil R: Fluorinated graphenes as advanced biosensors - Effect of fluorine coverage on electron transfer properties and adsorption of biomolecules. Nanoscale, 8, 12134-12142, 2016. (DOI)
Vallverdú-Queralt A, Biler M, Meudec E, Le Guernevé C, Vernhet A, Mazauric J, Legras J, Loonis M, Trouillas P, Cheynier V, Dangles O: p-Hydroxyphenyl-pyranoanthocyanins: An Experimental and Theoretical Investigation of Their Acid—Base Properties and Molecular Interactions. Int. J. Mol. Sci., 17(11), 1842, 2016. (DOI)
Voulgari E, Aristides B, Galtsidis S, Zoumpourlis V, Burke BP, Clemente GS, Cawthorne C, Archibald SJ, Tuček J, Zbořil R, Kantarelou V, Karydas A, Avgoustakis K: Synthesis, characterization and in vivo evaluation of a magnetic cisplatin delivery Nanosystem based on PMAA-graft-PEG copolymers. J. Controlled Release, 243, 342–356, 2016. (DOI)
Vrána O, Novohradský V, Medříková Z, Burdíková J, Stuchlíková O, Kašpárková J, Brabec V: Internalization of Ineffective Platinum Complex in Nanocapsules Renders It Cytotoxic. Chem. Eur. J. , 22(8), 2728–2735, 2016. (DOI)
Wang H, Lu X, Tuček J, Zheng J, Yang G, Zbořil R, Niu C: Synthesis of Polyvinylpyrrolidone-Stabilized Nonstoichiometric SnO2 Nanosheets with Exposed {101} Facets and Sn(II) Self-Doping as Anode Materials for Li-Ion Batteries. Electrochim. Acta, 211, 636–643, 2016. (DOI)
Zierkiewicz W, Fanfrlík J, Hobza P, Michalska D, Zeegers-Huyskens T: Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S···O chalcogen bonds. Theor. Chem. Acc., 135, 217-227, 2016. (DOI)
2015
Andreani NA, Carraro L, Martino ME, Fondi M, Fasolato L, Miotto G, Magro M, Vianello F, Cardazzo B: A genomic and transcriptomic approach to investigate the blue pigment phenotype in Pseudomonas fluorescens. Int. J. Food. Microbiol., 213, 88-98, 2015. (DOI)
Baikousi M, Georgiou Y, Daikopoulos C, Bourlinos AB, Filip J, Zbořil R, Deligiannakis Y, Karakassides MA: Synthesis and characterization of robust zero valent iron/mesoporous carbon composites and their applications in arsenic removal. Carbon, 93, 636-647, 2015. (DOI)
Bayach I, Manshoor N, Sancho-García JC, Choudhary MI, Trouillas P, Weber JF: Oligostilbenoids from the Heartwood of N. Heimii : Role of Non-Covalent Association in their Biogenesis. Chem. Asian J., 10(1), 198-211, 2015. (DOI)
Bonaiuto E, Grancara S, Martinis P, Stringaro A, Colone M, Agostinelli E, Macone A, Stevanato R, Vianello F, Toninello A, Di Paolo ML: A novel enzyme with spermine oxidase properties in bovine liver mitochondria: Identification and kinetic characterization. Free Radical. Bio. Med., 81, 88-99, 2015. (DOI)
Bourlinos AB, Trivizas G, Karakassides MA, Baikousi M, Kouloumpis A, Gournis D, Bakandritsos A, Holá K, Kozák O, Zbořil R, Papagiannouli I, Aloukos P, Couris S: Green and simple route toward boron doped carbon dots with significantly enhanced non-linear optical properties. Carbon, 83, 173-179, 2015. (DOI)
Burange AS, Gawande MB, Lam FLY, Jayaram RV, Luque R: Heterogeneously catalyzed strategies for the deconstruction of high density polyethylene: plastic waste valorisation to fuels. Green Chem., 17(1), 146-156, 2015. (DOI)
Cao L, Škalamera Đ, Zavalij PY, Hostaš J, Hobza P, Mlinarić-Majerski K, Glaser R, Isaacs L: Influence of hydrophobic residues on the binding of CB[7] toward diammonium ions of common ammonium⋯ammonium distance. Org. Biomol. Chem., 13(22), 6249-6254, 2015. (DOI)
Carazo Fernández A, Smutný T, Hyrsová L, Berka K, Pávek P: Chrysin, baicalein and galangin are indirect activators of the human constitutive androstane receptor (CAR). Toxicol. Lett,, 233(2), 68-77, 2015. (DOI)
Chládková B, Evgenidou E, Kvítek L, Panáček A, Zbořil R, Kovář P, Lambropoulou D: Adsorption and photocatalysis of nanocrystalline TiO2 particles for Reactive Red 195 removal: effect of humic acids, anions and scavengers. Environ. Sci. Pollut. R., 22(21), 16514-16524, 2015. (DOI)
Di Meo F, Bayach I, Trouillas P, Sancho-García J: Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols. J. Mol. Model., 21(11), 291, 2015. (DOI)
Dubecký M, Otyepková E, Lazar P, Karlický F, Petr M, Čépe K, Banáš P, Zbořil R, Otyepka M: Reactivity of Fluorographene: A Facile Way toward Graphene Derivatives. J. Phys. Chem. Letters, 6(8), 1430-1434, 2015. (DOI)
Dubecký M, Walter NG, Šponer J, Otyepka M, Banáš P: Chemical Feasibility of the General Acid / Base Mechanism of glmS Ribozyme Self-Cleavage. Biopolymers, 103(10), 550–562, 2015. (DOI)
D’Halluin M, Mabit T, Fairley N, Fernandez V, Gawande MB, Le Grognec E, Felpin F: Graphite-supported ultra-small copper nanoparticles – Preparation, characterization and catalysis applications. Carbon, 93, 974-983, 2015. (DOI)
Estarellas C, Otyepka M, Koča J, Banáš P, Krepl M, Šponer J: Molecular dynamic simulations of protein/RNA complexes: CRISPR/Csy4 endoribonuclease. Biochim. Biophys. Acta, Gen. Subj., 1850(5), 1072-1090, 2015. (DOI)
Fabre G, Bayach I, Berka K, Paloncýová M, Starok M, Rossi C, Duroux J, Otyepka M, Trouillas P: Synergism of antioxidant action of vitamins E, C and quercetin is related to formation of molecular associations in biomembranes. Chem. Commun., 51(36), 7713-7716, 2015. (DOI)
Fabre G, Hänchen A, Calliste C, Berka K, Banala S, Otyepka M, Süssmuth RD, Trouillas P: Lipocarbazole, an efficient lipid peroxidation inhibitor anchored in the membrane. Bioorgan. Med. Chem., 23(15), 4866-4870, 2015. (DOI)
Fanfrlík J, Ruiz FX, Kadlčíková A, Řezáč J, Cousido-Siah A, Mitschler A, Haldar S, Lepšík M, Kolář MH, Majer P, Podjarny AD, Hobza P: The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition. ACS Chem. Biol., 10(7), 1637-1642, 2015. (DOI)
Fargašová A, Prucek R, Ranc V, Panáček A, Kvítek L, Zbořil R: Influence of various chloride ion concentrations on silver nanoparticle transformations and effectiveness in surface enhanced Raman scattering for different excitation wavelengths. RSC Adv., 5(13), 9737-9744, 2015. (DOI)
Gawande MB, Goswami A, Asefa T, Guo H, Biradar AV, Peng D, Zbořil R, Varma RS: Core–shell nanoparticles: synthesis and applications in catalysis and electrocatalysis. Chem. Soc. Rev., 44(21), 7540-7590, 2015. (DOI)
Gawande MB, Monga Y, Zbořil R, Sharma R: Silica-decorated magnetic nanocomposites for catalytic applications. Coord. Chem. Rev., 288, 118-143, 2015. (DOI)
Gawande MB, Zbořil R, Malgras V, Yamauchi Y: Integrated nanocatalysts: a unique class of heterogeneous catalysts. J. Mater. Chem. A., 3(16), 8241-8245, 2015. (DOI)
Georgakilas V, Demeslis A, Ntararas E, Kouloumpis A, Dimos K, Gournis D, Kocman M, Otyepka M, Zbořil R: Hydrophilic Nanotube Supported Graphene-Water Dispersible Carbon Superstructure with Excellent Conductivity. Adv. Funct. Mater., 25(10), 1481-1487, 2015. (DOI)
Georgakilas V, Perman JA, Tuček J, Zbořil R: Broad Family of Carbon Nanoallotropes: Classification, Chemistry, and Applications of Fullerenes, Carbon Dots, Nanotubes, Graphene, Nanodiamonds, and Combined Superstructures. Chem. Rev., 115(11), 4744-4822, 2015. (DOI)
Hájová H, Komínková Z, Santidrian A, Kubáč L, Josefik F, Kalbáč M: Preparation and Charge-Transfer Study in a Single-Walled Carbon Nanotube Functionalized with Poly(3,4-ethylenedioxythiophene) J. Phys. Chem. C., 119(37), 21538-21546, 2015. (DOI)
Haldar S, Gnanasekaran R, Hobza P: A comparison of ab initio quantum-mechanical and experimental D 0 binding energies of eleven H-bonded and eleven dispersion-bound complexes. Phys. Chem. Chem. Phys., 17(40), 26645-26652, 2015. (DOI)
Haldar S, Kührová P, Banáš P, Spiwok V, Šponer J, Hobza P, Otyepka M: Insights into Stability and Folding of GNRA and UNCG Tetraloops Revealed by Microsecond Molecular Dynamics and Well-Tempered Metadynamics. J. Chem. Theory Comput., 11(8), 3866-3877, 2015. (DOI)
Havrila M, Zgarbová M, Jurečka P, Banáš P, Krepl M, Otyepka M, Šponer J: Microsecond-Scale MD Simulations of HIV-1 DIS Kissing-Loop Complexes Predict Bulged-In Conformation of the Bulged Bases and Reveal Interesting Differences Between Available Variants of the AMBER RNA Force Fields. J. Phys. Chem. B, 119, 15176−15190, 2015. (DOI)
Holá K, Marková Z, Zoppellaro G, Tuček J, Zbořil R: Tailored functionalization of iron oxide nanoparticles for MRI, drug delivery, magnetic separation and immobilization of biosubstances. Biotechnol. Adv., 33(6), 1162-1176, 2015. (DOI)
Hostaš J, Jakubec D, Laskowski RA, Gnanasekaran R, Řezáč J, Vondrášek J, Hobza P: Representative Amino Acid Side-Chain Interactions in Protein–DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems. J. Chem. Theory Comput., 11(9), 4086-4092, 2015. (DOI)
Hradilová Š, Havrdová M, Panáček A, Kvítek L, Zbořil R: Hsp70 as an indicator of stress in the cells after contact with nanoparticles. J. Phys. Conf. Ser., 617, 1-8, 2015. (DOI)
Humplík JF, Bergougnoux V, Jandová M, Šimura J, Pěnčík A, Tomanec O, Rolčík J, Novák O, Fellner M: Endogenous Abscisic Acid Promotes Hypocotyl Growth and Affects Endoreduplication during Dark-Induced Growth in Tomato (Solanum lycopersicum L.). PLOS ONE, 10(2), 1-23, 2015. (DOI)
Jarošová B, Filip J, Hilscherová K, Tuček J, Šimek Z, Giesy JP, Zbořil R, Bláha L: Can zero-valent iron nanoparticles remove waterborne estrogens?. J. Environ. Manage., 150, 387-392, 2015. (DOI)
Karlický F, Otyepková E, Banáš P, Lazar P, Kocman M, Otyepka M: Interplay between Ethanol Adsorption to High-Energy Sites and Clustering on Graphene and Graphite Alters the Measured Isosteric Adsorption Enthalpies. J. Phys. Chem. C., 119(35), 20535-20543, 2015. (DOI)
Kment Š, Hubička Z, Krysa J, Sekora D, Zlámal M, Olejníček J, Čada M, Kšírová P, Remes Z, Schmuki P, Schubert E, Zbořil R: On the improvement of PEC activity of hematite thin films deposited by high-power pulsed magnetron sputtering method. Appl. Catal. B-Environ., 165, 344-350, 2015. (DOI)
Kocman M, Jurečka P, Dubecký M, Otyepka M, Cho Y, Kim KS: Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals. Phys. Chem. Chem. Phys., 17(9), 6423-6432, 2015. (DOI)
Komínková Z, Valeš V, Kalbáč M: Selective and Scalable Chemical Removal of Thin Single-Walled Carbon Nanotubes from their Mixtures with Double-Walled Carbon Nanotubes. Chem-Eur. J., 21(45), 16147-16153, 2015. (DOI)
Krepl M, Havrila M, Stadlbauer P, Banáš P, Otyepka M, Pasulka J, Štefl R, Šponer J: Can We Execute Stable Microsecond-Scale Atomistic Simulations of Protein–RNA Complexes?. J. Chem Theory Comput., 11(3), 1220-1243, 2015. (DOI)
Lapčík L, Lapčíková B, Otyepková E, Otyepka M, Vlček J, Buňka F, Salek RN: Surface energy analysis (SEA) and rheology of powder milk dairy products. Food Chem., 174, 25-30, 2015. (DOI)
Lapčík L, Vašina M, Lapčíková B, Otyepková E, Waters KE: Investigation of advanced mica powder nanocomposite filler materials: Surface energy analysis, powder rheology and sound absorption performance Composites Part B: Engineering, 77, 304-310, 2015. (DOI)
Lazar P, Bučko T, Hafner J: Negative thermal expansion of ScF3: Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble. Phys. Rev. B, 92(22), 224302, 2015. (DOI)
Lazar P, Martincová J, Otyepka M: Structure, dynamical stability, and electronic properties of phases in TaS2 from a high-level quantum mechanical calculation. Phys. Rev. B, 92(22), 224104 , 2015. (DOI)
Lazar P, Otyepka M: Accurate surface energies from first principles. Phys. Rev. B., 91(11), 115402, 2015. (DOI)
Lazar P, Otyepková E, Karlický F, Čépe K, Otyepka M: The surface and structural properties of graphite fluoride. Carbon, 94, 804-809, 2015. (DOI)
Leplat N, Federič J, Šulková K, Sudolská M, Louis F, Černušák I, Rossi MJ: The Kinetics of the Reaction C2H5• + HI → C2H6 + I• over an Extended Temperature Range (213–623 K): Experiment and Modeling. Z. Phys. Chem., 229(10-12), 2015. (DOI)
Lo R, Fanfrlík J, Lepšík M, Hobza P: The properties of substituted 3D-aromatic neutral carboranes: the potential for o-hole bonding. Phys. Chem. Chem. Phys., 17(32), 20814-20821, 2015. (DOI)
Magro M, Baratella D, Jakubec P, Zoppellaro G, Tuček J, Aparicio C, Venerando R, Sartori G, Francescato F, Mion F, Gabellini N, Zbořil R, Vianello F: Triggering Mechanism for DNA Electrical Conductivity: Reversible Electron Transfer between DNA and Iron Oxide Nanoparticles. Adv. Funct. Mater., 25(12), 1822-1831, 2015. (DOI)
Magro M, Campos R, Baratella D, Ferreira MI, Bonaiuto E, Corraducci V, Uliana MR, Lima GPP, Santagata S, Sambo P, Vianello F: Magnetic Purification of Curcumin from Curcuma longa Rhizome by Novel Naked Maghemite Nanoparticles. J. Agr Food Chem., 63(3), 912-920, 2015. (DOI)
Mazzoni F, Becucci M, Řezáč J, Nachtigallová D, Michels F, Hobza P, Müller-Dethlefs K: Structure and energetics of the anisole–Ar n (n = 1, 2, 3) complexes: high-resolution resonant two-photon and threshold ionization experiments, and quantum chemical calculations. Phys. Chem. Chem. Phys., 17(19), 12530-12537, 2015. (DOI)
Mlýnský V, Kührová P, Zgarbová M, Jurečka P, Walter NG, Otyepka M, Šponer J, Banáš P: Reactive Conformation of the Active Site in the Hairpin Ribozyme Achieved by Molecular Dynamics Simulations with $epsilon$/$zeta$ Force Field Reparametrizations. J. Phys. Chem. B., 119(11), 4220-4229, 2015. (DOI)
Mlýnský V, Walter NG, Šponer J, Otyepka M, Banáš P: The role of an active site Mg 2+ in HDV ribozyme self-cleavage: insights from QM/MM calculations. Phys. Chem. Chem. Phys., 17(1), 670-679, 2015. (DOI)
Navrátilová V, Paloncyová M, Kajšová M, Berka K, Otyepka M: Effect of Cholesterol on the Structure of Membrane-Attached Cytochrome P450 3A4. J. Chem. Inf. Model., 55(3), 628–635, 2015. (DOI)
Pacaková B, Komínková Z, Vejpravová J, Mantlíková A, Kalbáč M: Analysis of metal catalyst content in magnetically filtered SWCNTs by SQUID magnetometry. J. Mater. Sci., 50(6), 2544-2553, 2015. (DOI)
Paloncýová M, Vávrová K, Sovová Ž, DeVane R, Otyepka M, Berka K: Structural Changes in Ceramide Bilayers Rationalize Increased Permeation through Stratum Corneum Models with Shorter Acyl Tails. J. Phys. Chem. B., 119(30), 9811-9819, 2015. (DOI)
Panáček A, Smékalová M, Kiliánová M, Prucek R, Bogdanová K, Večeřová R, Kolář M, Havrdová M, Płaza AG, Chojniak J, Zbořil R, Kvítek L: Strong and Nonspecific Synergistic Antibacterial Efficiency of Antibiotics Combined with Silver Nanoparticles at Very Low Concentrations Showing No Cytotoxic Effect. Molecules, 21(1), 2015. (DOI)
Pecina A, Lepšík M, Hnyk D, Hobza P, Fanfrlík J: Chalcogen and Pnicogen Bonds in Complexes of Neutral Icosahedral and Bicapped Square-Antiprismatic Heteroboranes. J. Phys. Chem. A., 119(8), 1388-1395, 2015. (DOI)
Pettine M, McDonald TJ, Sohn M, Anquandah GA, Zbořil R, Sharma VK: A critical review of selenium analysis in natural water samples. Trends Environ. Anal. Chem., 5, 1-7, 2015. (DOI)
Potamianos D, Papadakis I, Kakkava E, Bourlinos AB, Trivizas G, Zbořil R, Couris S: Nonlinear Optical Response of Gold-Decorated Nanodiamond Hybrids. J. Phys. Chem. C., 119(43), 24614-24620, 2015. (DOI)
Pramanik A, Sarkar S, Pal S, Sarkar P: Pentacene – fullerene bulk-heterojunction solar cell : A computational study Phys. Lett. A, 379(14-15), 1036-1042, 2015. (DOI)
Praus P, Turicová M, Suchomel P, Kvítek L: Capillary isotachophoresis for separation of silver nanoparticles according to size. RSC Adv., 5(73), 59131-59136, 2015. (DOI)
Preserová J, Ranc V, Milde D, Kubištová V, Stávek J: Study of phenolic profile and antioxidant activity in selected Moravian wines during winemaking process by FT-IR spectroscopy. J. Food. Sci. Tech., 52(10), 6405-6414, 2015. (DOI)
Prucek R, Tuček J, Kolařík J, Hušková I, Filip J, Varma RS, Sharma VK, Zbořil R: Ferrate(VI)-Prompted Removal of Metals in Aqueous Media: Mechanistic Delineation of Enhanced Efficiency via Metal Entrenchment in Magnetic Oxides. Environ. Sci. Technol., 49(4), 2319-2327, 2015. (DOI)
Płaza GA, Chojniak J, Mendrek B, Trzebicka B, Kvítek L, Panáček A, Prucek R, Zbořil R, Paraszkiewicz K, Bernat P: Synthesis of silver nanoparticles by Bacillus subtilis T-1 growing on agro-industrial wastes and producing biosurfactant. IET Nanobiotechnol., 2015. (DOI)
Řezáč J, Dubecký M, Jurečka P, Hobza P: Extensions and applications of the A24 data set of accurate interaction energies. Phys. Chem. Chem. Phys., 17(29), 19268-19277, 2015. (DOI)
Řezáč J, Huang Y, Hobza P, Beran GJO: Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods. J Chem. Theory Comput., 11(7), 3065-3079, 2015. (DOI)
Řezáč J, Nachtigallová D, Mazzoni F, Pasquini M, Pietraperzia G, Becucci M, Müller-Dethlefs K, Hobza P: Binding Energies of the pi-Stacked Anisole Dimer: New Molecular Beam-Laser Spectroscopy Experiments and CCSD(T) Calculations. Chem. Eur. J., 21(18), 6740-6746, 2015. (DOI)
Řezníčková E, Popa A, Gucký T, Zatloukal M, Havlíček L, Bazgier V, Berka K, Jorda R, Popa I, Nasereddin A, Jaffe CL, Kryštof V, Strnad M: 2,6,9-Trisubstituted purines as CRK3 kinase inhibitors with antileishmanial activity in vitro. Bioorg. Med. Chem. Lett., 25(11), 2298-2301, 2015. (DOI)
Řezníčková E, Weitensteiner S, Havlíček L, Jorda R, Gucký T, Berka K, Bazgier V, Zahler S, Kryštof V, Strnad M: Characterization of a Pyrazolo[4,3- d ]pyrimidine Inhibitor of Cyclin-Dependent Kinases 2 and 5 and Aurora A With Pro-Apoptotic and Anti-Angiogenic Activity In Vitro. Chem. Biol. Drug. Des., 86(6), 1528–1540, 2015. (DOI)
Sedlák R, Kolář MH, Hobza P: Polar Flattening and the Strength of Halogen Bonding. J. Chem. Theory Comput., 11(10), 4727-4732, 2015. (DOI)
Sharma RK, Sharma S, Dutta S, Zbořil R, Gawande MB: Silica-nanosphere-based organic–inorganic hybrid nanomaterials: synthesis, functionalization and applications in catalysis. Green Chem., 17(6), 3207-3230, 2015. (DOI)
Sharma RK, Gaur R, Yadav M, Rathi AK, Pechoušek J, Petr M, Zbořil R, Gawande MB: Maghemite-Copper Nanocomposites: Applications for Ligand-Free Cross-Coupling (C−O, C−S, and C−N) Reactions. ChemCatChem, 7(21), 3495-3502, 2015. (DOI)
Sharma VK, Zbořil R, Varma RS: Ferrates: Greener Oxidants with Multimodal Action in Water Treatment Technologies. Accounts Chem. Res., 48(2), 182-191, 2015. (DOI)
Sharma VK, Filip J, Zbořil R, Varma RS: Natural inorganic nanoparticles – formation, fate, and toxicity in the environment. Chem. Soc. Rev., 44, 8410-8423, 2015. (DOI)
Sharma VK, McDonald TJ, Sohn M, Anquandah GAK, Pettine M, Zbořil R: Biogeochemistry of selenium. A review. Environ. Chem. Lett., 13(1), 49-58, 2015. (DOI)
Soukupová J, Zbořil R, Medřík I, Filip J, Šafářová K, Ledl R, Mashlan M, Nosek J, Černík M: Highly concentrated, reactive and stable dispersion of zero-valent iron nanoparticles: Direct surface modification and site application. Chem. Eng. J., 262, 813-822, 2015. (DOI)
Sovová Ž, Berka K, Otyepka M, Jurečka P: Coarse-Grain Simulations of Skin Ceramide NS with Newly Derived Parameters Clarify Structure of Melted Phase. J. Phys. Chem. B., 119(10), 3988-3998, 2015. (DOI)
Sripathi KN, Banáš P, Réblová K, Šponer J, Otyepka M, Walter NG: Wobble pairs of the HDV ribozyme play specific roles in stabilization of active site dynamics. Phys. Chem. Chem. Phys., 17(8), 5887-5900, 2015. (DOI)
Stadlbauer P, Kührová P, Banáš P, Koča J, Bussi G, Trantírek L, Otyepka M, Šponer J: Hairpins participating in folding of human telomeric sequence quadruplexes studied by standard and T-REMD simulations. Nucleic. Acids Res., 43(20), 9626-9644, 2015. (DOI)
Suchomel P, Kvítek L, Panáček A, Prucek R, Hrbáč J, Večeřová R, Zbořil R: Comparative Study of Antimicrobial Activity of AgBr and Ag Nanoparticles (NPs). PLOS ONE, 10(3), 1-15, 2015. (DOI)
Sudolská M, Dubecký M, Sarkar S, Reckmeier CJ, Zbořil R, Rogach AL, Otyepka M: Nature of Absorption Bands in Oxygen-Functionalized Graphitic Carbon Dots. J. Phys. Chem. C., 119(23), 13369-13373, 2015. (DOI)
Sun C, Zhang Y, Kalytchuk S, Wang Y, Zhang X, Gao W, Zhao J, Čépe K, Zbořil R, Yu WW, Rogach AL: Down-conversion monochromatic light-emitting diodes with the color determined by the active layer thickness and concentration of carbon dots. J. Mater. Chem. C., 3(26), 6613-6615, 2015. (DOI)
Tománková K, Horáková J, Harvanová M, Malina L, Soukupová J, Hradilová S, Kejlová K, Malohlava J, Licman L, Dvořáková M, Jirová D, Kolařová H: Cytotoxicity, cell uptake and microscopic analysis of titanium dioxide and silver nanoparticles in vitro. Food. Chem. Toxicol., 82, 106-115, 2015. (DOI)
Trouillas P, Di Meo F, Gierschner J, Linares M, Sancho-García JC, Otyepka M: Optical properties of wine pigments: theoretical guidelines with new methodological perspectives. Tetrahedron, 71(20), 3079-3088, 2015. (DOI)
Urbanová V, Holá K, Bourlinos AB, Čépe K, Ambrosi A, Loo AH, Pumera M, Karlický F, Otyepka M, Zbořil R: Thiofluorographene-Hydrophilic Graphene Derivative with Semiconducting and Genosensing Properties. Adv. Mater., 27(14), 2305-2310, 2015. (DOI)
Wang Y, Kalytchuk S, Wang L, Zhovtiuk O, Čépe K, Zbořil R, Rogach AL: Carbon dot hybrids with oligomeric silsesquioxane: solid-state luminophores with high photoluminescence quantum yield and applicability in white light emitting devices. Chem. Commun., 51(14), 2950-2953, 2015. (DOI)
Zajíček P, Kolář M, Prucek R, Ranc V, Bednář P, Varma RS, Sharma VK, Zbořil R: Oxidative degradation of triazine- and sulfonylurea-based herbicides using Fe(VI): The case study of atrazine and iodosulfuron with kinetics and degradation products. Sep. Purif. Technol., 156(3), 1041–1046, 2015. (DOI)
Zgarbová M, Rosnik AM, Luque FJ, Curutchet C, Jurečka P: Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields. J. Comput. Chem., 36(25), 1874-1884, 2015. (DOI)
Zgarbová M, Šponer J, Otyepka M, Cheatham TE, Galindo-Murillo R, Jurečka P: Refinement of the Sugar-Phosphate Backbone Torsion Beta for the AMBER Force Fields Improves the Description of Z-DNA and B-DNA. J. Chem. Theory Comput., 11(12), 5723–5736, 2015. (DOI)
2014
Adegboyega NF, Sharma VK, Siskova KM, Vecerova R, Kolar M, Zbořil R, Gardea-Torresdey JL: Enhanced Formation of Silver Nanoparticles in Ag + -NOM-Iron(II, III) Systems and Antibacterial Activity Studies. Environ. Sci. Technol., 48(6), 3228-3235, 2014. (DOI)
Aloukos P, Papagiannouli I, Bourlinos AB, Zbořil R, Couris S: Third-order nonlinear optical response and optical limiting of colloidal carbon dots. Opt. Express, 22(10), 12013-12027, 2014. (DOI)
B Gawande M: Current Trends in Aqueous Mediated Organic Synthesis. Organic Chem. Curr. Res., 03(02), 2014. (DOI)
B. Gawande M: Sustainable Nanocatalysts for Organic Synthetic Transformations. Organic Chem. Curr. Res., 03(02), 1000e137, 2014. (DOI)
Balzerová A, Fargašová A, Marková Z, Ranc V, Zbořil R: Magnetically-Assisted Surface Enhanced Raman Spectroscopy (MA-SERS) for Label-Free Determination of Human Immunoglobulin G (IgG) in Blood Using Fe 3 O 4 @Ag Nanocomposite. Anal. Chem., 86(22), 11107-11114, 2014. (DOI)
Bartošová Z, Jirovský D, Riman D, Halouzka V, Švidrnoch M, Hrbáč J: HPLC–ED of low-molecular weight brominated phenols and tetrabromobisphenol A using pretreated carbon fiber microelectrode. Talanta, 122, 115-121, 2014. (DOI)
Burange AS, Kale SR, Zbořil R, Gawande MB, Jayaram RV: Magnetically retrievable MFe2O4 spinel (M = Mn, Co, Cu, Ni, Zn) catalysts for oxidation of benzylic alcohols to carbonyls. RSC Adv., 4(13), 6597-6601, 2014. (DOI)
Cacho C, Marková Z, Ševčík J, Zbořil R, Petr J: Study of behavior of carboxylic magnetite core shell nanoparticles on a pH boundary. J. Chromatogr. A, 1364, 59-63, 2014. (DOI)
Chia X, Ambrosi A, Otyepka M, Zbořil R, Pumera M: Fluorographites (CF x ) n Exhibit Improved Heterogeneous Electron-Transfer Rates with Increasing Level of Fluorination: Towards the Sensing of Biomolecules. Chem. Eur. J., 20(22), 6665-6671, 2014. (DOI)
Daikopoulos C, Georgiou Y, Bourlinos A, Baikousi M, Karakassides M, Zbořil R, Steriotis T, Deligiannakis Y: Arsenite remediation by an amine-rich graphitic carbon nitride synthesized by a novel low-temperature method. Chem. Eng. J., 256, 347-355, 2014. (DOI)
Daikopoulos C, Bourlinos AB, Georgiou Y, Deligiannakis Y, Zbořil R, Karakassides MA: A functionalized phosphonate-rich organosilica layered hybrid material (PSLM) fabricated through a mild process for heavy metal uptake. J. Hazard. Mater., 270, 118-126, 2014. (DOI)
Datta KKR, Kozák O, Ranc V, Havrdová M, Bourlinos AB, Šafářová K, Holá K, Tománková K, Zoppellaro G, Otyepka M, Zbořil R: Quaternized carbon dot-modified graphene oxide for selective cell labelling – controlled nucleus and cytoplasm imaging. Chem. Commun., 50(74), 10782-10785, 2014. (DOI)
Datta KKR, Petala E, Datta KJ, Perman JA, Tuček J, Bartak P, Otyepka M, Zoppellaro G, Zbořil R: NZVI modified magnetic filter paper with high redox and catalytic activities for advanced water treatment technologies. Chem. Commun., 50(99), 15673-15676, 2014. (DOI)
Deepa P, Vijaya Pandiyan B, Kolandaivel P, Hobza P: Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study. Phys. Chem. Chem. Phys., 16(5), 2038-2047, 2014. (DOI)
Deepa P, Sedlák R, Hobza P: On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid⋯I2 and DABCO⋯I2 complexes. Phys. Chem. Chem. Phys., 16(14), 6679-6686, 2014. (DOI)
Demovičová L, Hobza P, Řezáč J: Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes. Phys. Chem. Chem. Phys., 16(36), 19115-19121, 2014. (DOI)
Dršata T, Špačková N, Jurečka P, Zgarbová M, Šponer J, Lankaš F: Mechanical properties of symmetric and asymmetric DNA A-tracts: implications for looping and nucleosome positioning. Nucleic Acids Res., 42(11), 7383-7394, 2014. (DOI)
Dršata T, Zgarbová M, Špačková N, Jurečka P, Šponer J, Lankaš F: Mechanical Model of DNA Allostery. J. Phys. Chem. Lett., 5(21), 3831-3835, 2014. (DOI)
Dubecký M, Derian R, Jurečka P, Mitas L, Hobza P, Otyepka M: Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy. Phys. Chem. Chem. Phys., 16(38), 20915-20923, 2014. (DOI)
Dubecký M, Dubecký F: The work functions of Au/Mg decorated Au(100), Mg(001), and AuMg alloy surfaces: A theoretical study. J. Chem. Phys., 141(9), 094705, 2014. (DOI)
Fanfrlík J, Přáda A, Padělková Z, Pecina A, Macháček J, Lepšík M, Holub J, Růžička A, Hnyk D, Hobza P: The Dominant Role of Chalcogen Bonding in the Crystal Packing of 2D/3D Aromatics. Angew. Chem. Int. Ed. , 126(38), 10303-10306, 2014. (DOI)
Filip J, Karlický F, Marušák Z, Lazar P, Černík M, Otyepka M, Zbořil R: Anaerobic Reaction of Nanoscale Zerovalent Iron with Water: Mechanism and Kinetics. J. Phys. Chem. C, 118(25), 13817-13825, 2014. (DOI)
Gawande MB, Bonifácio VDB, Luque R, Branco PS, Varma RS: Solvent-Free and Catalysts-Free Chemistry: A Benign Pathway to Sustainability. ChemSusChem, 7(1), 24-44, 2014. (DOI)
Gawande MB, Luque R, Zbořil R: The Rise of Magnetically Recyclable Nanocatalysts. ChemCatChem, 6(12), 3312–3313, 2014. (DOI)
Gawande MB, Rathi AK, Tuček J, Šafářová K, Bundaleski N, Teodoro OMND, Kvítek L, Varma RS, Zbořil R: Magnetic gold nanocatalyst (nanocat-Fe–Au): catalytic applications for the oxidative esterification and hydrogen transfer reactions. Green Chem., 16(9), 4137-4143, 2014. (DOI)
Gawande MB, Shelke SN, Zbořil R, Varma RS: Microwave-Assisted Chemistry: Synthetic Applications for Rapid Assembly of Nanomaterials and Organics. Acc. Chem. Res., 47(4), 1338-1348, 2014. (DOI)
Havrdova M, Poláková K, Skopalik J, Vůjtek M, Mokdad A, Homolkova M, Tuček J, Nebesarova J, Zbořil R: Field emission scanning electron microscopy (FE-SEM) as an approach for nanoparticle detection inside cells. Micron, 67, 149-154, 2014. (DOI)
Holá K, Bourlinos AB, Kozák O, Berka K, Siskova KM, Havrdova M, Tuček J, Šafářová K, Otyepka M, Giannelis EP, Zbořil R: Photoluminescence effects of graphitic core size and surface functional groups in carbon dots: COO− induced red-shift emission. Carbon, 70, 279-286, 2014. (DOI)
Holá K, Zhang Y, Wang Y, Giannelis EP, Zbořil R, Rogach AL: Carbon dots—Emerging light emitters for bioimaging, cancer therapy and optoelectronics. Nano Today, 9(5), 590-603, 2014. (DOI)
Hrbáč J, Halouzka V, Trnková L, Vacek J: eL-Chem Viewer: A Freeware Package for the Analysis of Electroanalytical Data and Their Post-Acquisition Processing. Sensors, 14(8), 13943-13954, 2014. (DOI)
Hrbáč J, Jakubec P, Halouzka V, Matějka P, Pour M, Kopecký J, Vacek J: The permselective layer prepared onto carbon and gold surfaces by electropolymerization of phenolic cyclopentenedione-nostotrebin 6. Electrochem. Commun., 38, 53-56, 2014. (DOI)
Hrbáč J, Storch J, Halouzka V, Cirkva V, Matějka P, Vacek J: Immobilization of helicene onto carbon substrates through electropolymerization of [7]helicenyl-thiophene. RSC Adv., 4(86), 46102-46105, 2014. (DOI)
Jiang Z, Li J, Aslan H, Li Q, Li Y, Chen M, Huang Y, Froning JP, Otyepka M, Zbořil R, Besenbacher F, Dong M: A high efficiency H2S gas sensor material: paper like Fe2O3/graphene nanosheets and structural alignment dependency of device efficiency. J. Mater. Chem. A, 2(19), 6714-6717, 2014. (DOI)
Kahandal SS, Kale SR, Gawande MB, Jayaram RV: A mild route for one pot synthesis of 5,6-unsubstituted 1,4-dihydropyridines catalyzed by sulphated mixed metal oxides. Catal. Sci. Technol., 4(3), 672-680, 2014. (DOI)
Kahandal SS, Kale SR, Gawande MB, Zbořil R, Varma RS, Jayaram RV: Greener iodination of arenes using sulphated ceria–zirconia catalysts in polyethylene glycol. RSC Adv., 4(12), 6267-6274, 2014. (DOI)
Karlický F, Lepetit B, Lemoine D: Quantum modelling of hydrogen chemisorption on graphene and graphite. J. Chem. Phys., 140(12), 124702, 2014. (DOI)
Karlický F, Otyepka M: Band gaps and optical spectra from single- and double-layer fluorographene to graphite fluoride: many-body effects and excitonic states. Ann. Phys., 526(9-10), 408-414, 2014. (DOI)
Karlický F, Otyepka M: Challenges in the theoretical description of nanoparticle reactivity: Nano zero-valent iron. Int. J. Quantum Chem., 114(15), 987-992, 2014. (DOI)
Kočí K, Matějová L, Kozák O, Čapek L, Valeš V, Reli M, Praus P, Šafářová K, Kotarba A, Obalová L: ZnS/MMT nanocomposites: The effect of ZnS loading in MMT on the photocatalytic reduction of carbon dioxide. Appl. Catal., B, 158-159, 410-417, 2014. (DOI)
Kocman M, Pykal M, Jurečka P: Electric quadrupole moment of graphene and its effect on intermolecular interactions. Phys. Chem. Chem. Phys., 16(7), 3144-3152, 2014. (DOI)
Kohout T, Čuda J, Filip J, Britt D, Bradley T, Tuček J, Skála R, Kletetschka G, Kašlík J, Malina O, Šišková K, Zbořil R: Space weathering simulations through controlled growth of iron nanoparticles on olivine. Icarus, 237, 75-83, 2014. (DOI)
Kolář M, Hostaš J, Hobza P: The strength and directionality of a halogen bond are co-determined by the magnitude and size of the sigma-hole. Phys. Chem. Chem. Phys., 16(21), 9987-9996, 2014. (DOI)
Kolář MH, Carloni P, Hobza P: Statistical analysis of $sigma$-holes: a novel complementary view on halogen bonding. Phys. Chem. Chem. Phys., 16(36), 19111-19114, 2014. (DOI)
Komínková Z, Valeš V, Hersam MC, Kalbáč M: Towards quantification of the ratio of the single and double wall carbon nanotubes in their mixtures: An in situ Raman spectroelectrochemical study. Carbon, 78, 366-373, 2014. (DOI)
Krásný I, Lapčík L, Lapčíková B, Greenwood RW, Šafářová K, Rowson NA: The effect of low temperature air plasma treatment on physico-chemical properties of kaolinite/polyethylene composites. Composites Part B, 59, 293-299, 2014. (DOI)
Kührová P, Otyepka M, Šponer J, Banáš P: Are Waters around RNA More than Just a Solvent? – An Insight from Molecular Dynamics Simulations. J. Chem. Theory Comput., 10(1), 401-411, 2014. (DOI)
Kupská I, Lapčík L, Lapčíková B, Žáková K, Juříková J: The viscometric behaviour of sodium hyaluronate in aqueous and KCl solutions. Colloids Surf., A, 454, 32-37, 2014. (DOI)
Kuzmann E, Zoppellaro G, Pechoušek J, Cuda J, Klencsár Z, Homonnay Z, Tuček J, Szalay R, Pápai M, Machala L, Zbořil R: Ferromagnetic Coupling in an Fe[C(SiMe 3 ) 3 ] 2 /Ferrihydrite Hetero-Mixture Molecular Magnet. Eur. J. Inorg. Chem., 2014(20), 3178-3183, 2014. (DOI)
Kvasnica M, Oklešťková J, Bazgier V, Rárová L, Berka K, Strnad M: Biological activities of new monohydroxylated brassinosteroid analogues with a carboxylic group in the side chain. Steroids, 85, 58-64, 2014. (DOI)
Lamprou M, Sarigiannis Y, Bakandritsos A, Avgoustakis K, Winnefeld F, Pispas S, Meristoudi A, Zbořil R, Papadimitriou E: 5th International meeting on angiogenesis. Angiogenesis, 17(3), 711-777, 2014. (DOI)
Lapčík LJ, Lapčík L, Kubíček P, Lapčíková B, Zbořil R, Nevěčná T: Study of Penetration Kinetics of Sodium Hydroxide Aqueous Solution into Wood Samples. BioResources, 9(1), 881-893, 2014. (DOI)
Lazar P, Granatier J, Klimeš J, Hobza P, Otyepka M: The nature of bonding and electronic properties of graphene and benzene with iridium adatoms. Phys. Chem. Chem. Phys., 16(38), 20818-20827, 2014. (DOI)
Lazar P, Otyepková E, Banáš P, Fargašová A, Šafářová K, Lapčík L, Pechoušek J, Zbořil R, Otyepka M: The nature of high surface energy sites in graphene and graphite. Carbon, 73, 448-453, 2014. (DOI)
Lazar P, Zbořil R, Pumera M, Otyepka M: Chemical nature of boron and nitrogen dopant atoms in graphene strongly influences its electronic properties. Phys. Chem. Chem. Phys., 16(27), 14231-14235, 2014. (DOI)
Liu W, Bao X, Mao L, Tuček J, Zbořil R, Liu J, Guo F, Ni Z, Tong M: A chiral spin crossover metal–organic framework. Chem. Commun., 50(31), 4059-4061, 2014. (DOI)
Mader P, Pecina A, Cígler P, Lepšík M, Šícha V, Hobza P, Grüner B, Fanfrlík J, Brynda J, Řezáčová P: Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAII/CAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations. Biomed Res. Int., 2014, 1-9, 2014. (DOI)
Magro M, Baratella D, Salviulo G, Polakova K, Zoppellaro G, Tuček J, Kaslík J, Zbořil R, Vianello F: Core–shell hybrid nanomaterial based on prussian blue and surface active maghemite nanoparticles as stable electrocatalyst. Biosens. Bioelectron., 52, 159-165, 2014. (DOI)
Magro M, Campos R, Baratella D, Lima G, Holá K, Divoky C, Stollberger R, Malina O, Aparicio C, Zoppellaro G, Zbořil R, Vianello F: A Magnetically Drivable Nanovehicle for Curcumin with Antioxidant Capacity and MRI Relaxation Properties. Chem. Eur. J., 20(37), 11913-11920, 2014. (DOI)
Marková Z, Novák P, Kaslík J, Plachtová P, Brazdová M, Jancula D, Šišková KM, Machala L, Maršálek B, Zbořil R, Varma R: Iron(II,III)–Polyphenol Complex Nanoparticles Derived from Green Tea with Remarkable Ecotoxicological Impact. ACS Sustainable Chem. Eng., 2(7), 1674-1680, 2014. (DOI)
Mládek A, Banáš P, Jurečka P, Otyepka M, Zgarbová M, Šponer J: Energies and 2′-Hydroxyl Group Orientations of RNA Backbone Conformations. Benchmark CCSD(T)/CBS Database, Electronic Analysis, and Assessment of DFT Methods and MD Simulations. J. Chem. Theory Comput., 10(1), 463-480, 2014. (DOI)
Mlýnský V, Banáš P, Šponer J, van der Kamp MW, Mulholland AJ, Otyepka M: Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme. J. Chem. Theory Comput., 10(4), 1608-1622, 2014. (DOI)
Mojzych M, Šubertová V, Bielawska A, Bielawski K, Bazgier V, Berka K, Gucký T, Fornal E, Kryštof V: Synthesis and kinase inhibitory activity of new sulfonamide derivatives of pyrazolo[4,3-e][1,2,4]triazines. Eur. J. Med. Chem., 78, 217-224, 2014. (DOI)
Narayanamoorthy B, Datta KKR, Eswaramoorthy M, Balaji S: Self-stabilized Pt–Rh bimetallic nanoclusters as durable electrocatalysts for dioxygen reduction in PEM fuel cells. RSC Adv., 4(98), 55571-55579, 2014. (DOI)
Narayanamoorthy B, Datta KKR, Eswaramoorthy M, Balaji S: Highly Active and Stable Pt 3 Rh Nanoclusters as Supportless Electrocatalyst for Methanol Oxidation in Direct Methanol Fuel Cells. ACS Catal., 4(10), 3621-3629, 2014. (DOI)
Novotná M, Gažák R, Biedermann D, Di Meo F, Marhol P, Kuzma M, Bednárová L, Fuksová K, Trouillas P, Křen V: cis – trans Isomerization of silybins A and B. Beilstein J. Org. Chem., 10, 1047-1063, 2014. (DOI)
Paloncýová M, DeVane R, Murch B, Berka K, Otyepka M: Amphiphilic Drug-Like Molecules Accumulate in a Membrane below the Head Group Region. J. Phys. Chem. B, 118(4), 1030-1039, 2014. (DOI)
Paloncýová M, DeVane RH, Murch BP, Berka K, Otyepka M: Rationalization of Reduced Penetration of Drugs through Ceramide Gel Phase Membrane. Langmuir, 30(46), 13942-13948, 2014. (DOI)
Paloncýová M, Fabre G, DeVane RH, Trouillas P, Berka K, Otyepka M: Benchmarking of Force Fields for Molecule–Membrane Interactions. J. Chem. Theory Comput., 10(9), 4143-4151, 2014. (DOI)
Panáček A, Kiliánová M, Prucek R, Husičková V, Večeřová R, Kolář M, Kvítek L, Zbořil R: Preparation and in vitro Bactericidal and Fungicidal Efficiency of NanoSilver / Methylcellulose Hydrogel. Int. J. Chem. Mol. Nuc. Mat. Metal. Eng., 8(6), 499-504, 2014. (DOI)
Panáček A, Prucek R, Hrbáč J, Nevečná T, Šteffková J, Zbořil R, Kvítek L: Polyacrylate-Assisted Size Control of Silver Nanoparticles and Their Catalytic Activity. Chem. Mater., 26(3), 1332-1339, 2014. (DOI)
Ponomarenko J, Trouillas P, Martin N, Dizhbite T, Krasilnikova J, Telysheva G: Elucidation of antioxidant properties of wood bark derived saturated diarylheptanoids: A comprehensive (DFT-supported) understanding. Phytochemistry, 103, 178-187, 2014. (DOI)
Prucek R, Panáček A, Filip J, Kvítek L, Zbořil R: Polyacrylate Modified Copper Nanoparticles with Controlled Size. Int. J. Chem. Mol. Nuc. Mat. Metal. Eng., 8(6), 509-515, 2014. (DOI)
Prucek R, Ranc V, Balzerová O, Panáček A, Zbořil R, Kvítek L: Preparation of silver particles and its application for surface enhanced Raman scattering with near-infrared excitation. Mater. Res. Bull., 50, 63-67, 2014. (DOI)
Ranc V, Marková Z, Hajduch M, Prucek R, Kvítek L, Kaslik J, Šafářová K, Zbořil R: Magnetically Assisted Surface-Enhanced Raman Scattering Selective Determination of Dopamine in an Artificial Cerebrospinal Fluid and a Mouse Striatum Using Fe 3 O 4 /Ag Nanocomposite. Anal. Chem., 86(6), 2939-2946, 2014. (DOI)
Řezáč J, Hobza P: Ab Initio Quantum Mechanical Description of Noncovalent Interactions at Its Limits: Approaching the Experimental Dissociation Energy of the HF Dimer. J. Chem. Theory Comput., 10(8), 3066-3073, 2014. (DOI)
Schubert V, Di Meo F, Saaidi P, Bartoschek S, Fiedler H, Trouillas P, Süssmuth RD: Stereochemistry and Conformation of Skyllamycin, a Non-Ribosomally Synthesized Peptide from Streptomyces sp. Acta 2897. Chem. Eur. J., 20(17), 4948-4955, 2014. (DOI)
Sedlák R, Deepa P, Hobza P: Why Is the L-Shaped Structure of X 2 ···X 2 (X = F, Cl, Br, I) Complexes More Stable Than Other Structures?. J. Phys. Chem. A, 118(21), 3846-3855, 2014. (DOI)
Sharma VK, Šišková KM, Zbořil R, Gardea-Torresdey JL: Organic-coated silver nanoparticles in biological and environmental conditions: Fate, stability and toxicity. Adv. Colloid Interface Sci., 204, 15-34, 2014. (DOI)
Sharma VK, Zbořil R, McDonald TJ: Formation and toxicity of brominated disinfection byproducts during chlorination and chloramination of water: A review. J. Environ. Sci. Health., Part B, 49(3), 212-228, 2014. (DOI)
Shelke SN, Bankar SR, Mhaske GR, Kadam SS, Murade DK, Bhorkade SB, Rathi AK, Bundaleski N, Teodoro OMND, Zbořil R, Varma RS, Gawande MB: Iron Oxide-Supported Copper Oxide Nanoparticles (Nanocat-Fe-CuO): Magnetically Recyclable Catalysts for the Synthesis of Pyrazole Derivatives, 4-Methoxyaniline, and Ullmann-type Condensation Reactions. ACS Sustainable Chem. Eng., 2(7), 1699-1706, 2014. (DOI)
Sivera M, Kvítek L, Soukupová J, Panáček A, Prucek R, Večeřová R, Zbořil R: Silver Nanoparticles Modified by Gelatin with Extraordinary pH Stability and Long-Term Antibacterial Activity. PLoS ONE, 9(8), e103675, 2014. (DOI)
Skopalík J, Poláková K, Havrdová M, Justan I, Magro M, Milde D, Knopfova L, Šmarda J, Poláková H, Gabrielova E, Vianello F, Michálek J, Zbořil R: Mesenchymal stromal cell labeling by new uncoated superparamagnetic maghemite nanoparticles in comparison with commercial Resovist – an initial in vitro study. Int. J. Nanomed., 9(1), 5355-5372, 2014. (DOI)
Šponer J, Banáš P, Jurečka P, Zgarbová M, Kührová P, Havrila M, Krepl M, Stadlbauer P, Otyepka M: Molecular Dynamics Simulations of Nucleic Acids. From Tetranucleotides to the Ribosome. J. Phys. Chem. Lett., 5(10), 1771-1782, 2014. (DOI)
Sripathi KN, Tay WW, Banáš P, Otyepka M, Šponer J, Walter NG: Disparate HDV ribozyme crystal structures represent intermediates on a rugged free-energy landscape. RNA, 20(7), 1112-1128, 2014. (DOI)
Tuček J, Kemp KC, Kim KS, Zbořil R: Iron-Oxide-Supported Nanocarbon in Lithium-Ion Batteries, Medical, Catalytic, and Environmental Applications. ACS Nano, 8(8), 7571-7612, 2014. (DOI)
Urbanová V, Magro M, Gedanken A, Baratella D, Vianello F, Zbořil R: Nanocrystalline Iron Oxides, Composites, and Related Materials as a Platform for Electrochemical, Magnetic, and Chemical Biosensors. Chem. Mater., 26(23), 6653-6673, 2014. (DOI)
Vasylets G, Starodub V, Feher A, Kajnakova M, Zbořil R, Tuček J, Metz H, Potocnak I: Magnetic properties of anion-radical salt [Fe2(dipy)3](TCNQ)4·(CH3)2CO. Synth. Met., 194, 7-10, 2014. (DOI)
Veverková L, Hradilová Š, Milde D, Panáček A, Skopalová J, Kvítek L, Petrželová K, Zbořil R: Accurate determination of silver nanoparticles in animal tissues by inductively coupled plasma mass spectrometry. Spectrochim. Acta B., 102, 7-11, 2014. (DOI)
Vianello F, Miotto G, Cambria MT, Lima GP, Vanzani P, Di Paolo ML: Kinetic role of a histidine residue in the T1 copper site of the laccase from Rigidoporus lignosus. J. Mol. Catal. B: Enzym., 99, 34-42, 2014. (DOI)
Vlček J, Lapčík L, Čech J, Lapčíková B: Impinging jet study of the deposition of colloidal particles on synthetic polymer (Zeonor). Int. J. Heat Mass Transfer, 78, 416-422, 2014. (DOI)
Wang H, Wang M, Li B, Yang X, Šafářová K, Zbořil R, Rogach AL, Leung MKH: Hydrothermal synthesis and electrochemical properties of tin titanate nanowires coupled with SnO2 nanoparticles for Li-ion batteries. CrystEngComm, 16(32), 7529-7535, 2014. (DOI)
Wang H, Xi L, Tuček J, Ma C, Yang G, Leung MKH, Zbořil R, Niu C, Rogach AL: Synthesis and Characterization of Tin Titanate Nanotubes: Precursors for Nanoparticulate Sn-Doped TiO 2 Anodes with Synergistically Improved Electrochemical Performance. ChemElectroChem, 1(9), 1563-1569, 2014. (DOI)
Yates BJ, Darlington R, Zbořil R, Sharma VK: High-valent iron-based oxidants to treat perfluorooctanesulfonate and perfluorooctanoic acid in water. Environ. Chem. Lett., 12(3), 413-417, 2014. (DOI)
Yates BJ, Zbořil R, Sharma VK: Engineering aspects of ferrate in water and wastewater treatment – a review. J. Environ. Sci. Health., Part A, 49(14), 1603-1614, 2014. (DOI)
Zgarbová M, Otyepka M, Šponer J, Lankaš F, Jurečka P: Base Pair Fraying in Molecular Dynamics Simulations of DNA and RNA. J. Chem. Theory Comput., 10(8), 3177-3189, 2014. (DOI)
Zoppellaro G, Kolokithas-Ntoukas A, Poláková K, Tuček J, Zbořil R, Loudos G, Fragogeorgi E, Diwoky C, Tománková K, Avgoustakis K, Kouzoudis D, Bakandritsos A: Theranostics of Epitaxially Condensed Colloidal Nanocrystal Clusters, through a Soft Biomineralization Route. Chem. Mater., 26(6), 2062-2074, 2014. (DOI)
2013
Achari A, Datta KKR, De M, Dravid VP, Eswaramoorthy M: Amphiphilic aminoclay–RGO hybrids: a simple strategy to disperse a high concentration of RGO in water. Nanoscale, 5(12), 5316-5320, 2013. (DOI)
Adegboyega NF, Sharma VK, Siskova K, Zbořil R, Sohn M, Schultz BJ, Banerjee S: Interactions of Aqueous Ag + with Fulvic Acids: Mechanisms of Silver Nanoparticle Formation and Investigation of Stability. Environ. Sci. Technol., 47(2), 757-764, 2013. (DOI)
Anouar EH, Raweh S, Bayach I, Taha M, Baharudin MS, Di Meo F, Hasan MH, Adam A, Ismail NH, Weber JF, Trouillas P: Antioxidant properties of phenolic Schiff bases: structure–activity relationship and mechanism of action. J. Comput.-Aided Mol. Des., 27(11), 951-964, 2013. (DOI)
Baikousi M, Daikopoulos C, Georgiou Y, Bourlinos A, Zbořil R, Deligiannakis Y, Karakassides MA: Novel Ordered Mesoporous Carbon with Innate Functionalities and Superior Heavy Metal Uptake. J. Phys. Chem. C., 117(33), 16961-16971, 2013. (DOI)
Baratella D, Magro M, Sinigaglia G, Zbořil R, Salviulo G, Vianello F: A glucose biosensor based on surface active maghemite nanoparticles. Biosens. Bioelectron., 45, 13-18, 2013. (DOI)
Bayach I, Sancho-García J, Di Meo F, Weber J, Trouillas P: pi-Stacked polyphenolic dimers: A case study using dispersion-corrected methods. Chem. Phys. Lett., 578, 120-125, 2013. (DOI)
Berka K, Paloncýová M, Anzenbacher P, Otyepka M: Behavior of Human Cytochromes P450 on Lipid Membranes. J. Phys. Chem. B, 117(39), 11556-11564, 2013. (DOI)
Bikas R, Hosseini-Monfared H, Zoppellaro G, Herchel R, Tuček J, Owczarzak AM, Kubicki M, Zbořil R: Synthesis, structure, magnetic properties and theoretical calculations of methoxy bridged dinuclear iron(III) complex with hydrazone based O,N,N-donor ligand. Dalton Trans., 42(8), 2803-2812, 2013. (DOI)
Bourlinos AB, Karakassides MA, Kouloumpis A, Gournis D, Bakandritsos A, Papagiannouli I, Aloukos P, Couris S, Holá K, Zbořil R, Krysmann M, Giannelis EP: Synthesis, characterization and non-linear optical response of organophilic carbon dots. Carbon, 61, 640-643, 2013. (DOI)
Bucko MS, Mattila O, Chrobak A, Ziolkowski G, Johanson B, Čuda J, Filip J, Zbořil R, Pesonen LJ, Lepparanta M: Distribution of magnetic particulates in a roadside snowpack based on magnetic, microstructural and mineralogical analyses. Geophys. J. Int., 195(1), 159-175, 2013. (DOI)
Čuda J, Kohout T, Filip J, Tuček J, Kosterov A, Haloda J, Skála R, Santala E, Medřík I, Zbořil R: Low-temperature magnetism of alabandite: Crucial role of surface oxidation. Am. Mineral., 98(8-9), 1550-1556, 2013. (DOI)
Denisiuk A, Schubert V, Wolter FE, Irran E, Trouillas P, Süssmuth RD: Conformational investigation of antibiotic proximicin by X-ray structure analysis and quantum studies suggest a stretched conformation of this type of gamma-peptide. Bioorgan. Med. Chem., 21(12), 3582-3589, 2013. (DOI)
Di Meo F, Anouar EH, Podloucká P, Fabre G, Trouillas P: Understanding antioxidant properties of natural compounds at the atomic scale. J. Serb. Soc. Com. Mech., 7(1), 58-70, 2013. (DOI)
Di Meo F, Lemaur V, Cornil J, Lazzaroni R, Duroux J, Olivier Y, Trouillas P: Free Radical Scavenging by Natural Polyphenols: Atom versus Electron Transfer. J. Phys. Chem. A, 117(10), 2082-2092, 2013. (DOI)
Di Meo F, Steel M, Nicolas P, Marquet P, Duroux J, Trouillas P: Acylglucuronide in alkaline conditions: migration vs. hydrolysis. J. Mol. Model., 19(6), 2423-2432, 2013. (DOI)
Di Meo F, Trouillas P, Adamo C, Sancho-García JC: Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds. J. Chem. Phys., 139(16), 164104, 2013. (DOI)
Dubecký F, Dubecký M, Hubík P, Kindl D, Gombia E, Baldini M, Nečas V: Unexpected current lowering by a low work-function metal contact: Mg/SI–GaAs. Solid-State Electron., 82, 72-76, 2013. (DOI)
Dubecký M, Jurečka P, Derian R, Hobza P, Otyepka M, Mitas L: Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy. J. Chem. Theory Comput., 9(10), 4287-4292, 2013. (DOI)
Fanfrlík J, Brahmkshatriya PS, Řezáč J, Jílková A, Horn M, Mareš M, Hobza P, Lepšík M: Quantum Mechanics-Based Scoring Rationalizes the Irreversible Inactivation of Parasitic Schistosoma mansoni Cysteine Peptidase by Vinyl Sulfone Inhibitors. J. Phys. Chem. B, 117(48), 14973-14982, 2013. (DOI)
Fanfrlík J, Kolář M, Kamlar M, Hurný D, Ruiz FX, Cousido-Siah A, Mitschler A, Řezáč J, Munusamy E, Lepšík M, Matějíček P, Veselý J, Podjarny A, Hobza P: Modulation of Aldose Reductase Inhibition by Halogen Bond Tuning. ACS Chem. Biol., 8(11), 2484-2492, 2013. (DOI)
Georgakilas V, Kouloumpis A, Gournis D, Bourlinos A, Trapalis C, Zbořil R: Tuning the Dispersibility of Carbon Nanostructures from Organophilic to Hydrophilic: Towards the Preparation of New Multipurpose Carbon-Based Hybrids. Chem. Eur. J., 19(38), 12884-12891, 2013. (DOI)
Granatier J, Dubecký M, Lazar P, Otyepka M, Hobza P: Spin-Crossing in an Organometallic Pt–Benzene Complex. J. Chem. Theory Comput., 9(3), 1461-1468, 2013. (DOI)
Gucký T, Jorda R, Zatloukal M, Bazgier V, Berka K, Řezníčková E, Béres T, Strnad M, Kryštof V: A Novel Series of Highly Potent 2,6,9-Trisubstituted Purine Cyclin-Dependent Kinase Inhibitors. J. Med. Chem., 56(15), 6234-6247, 2013. (DOI)
Gupta G, Garci A, Murray BS, Dyson PJ, Fabre G, Trouillas P, Giannini F, Furrer J, Süss-Fink G, Therrien B: Synthesis, molecular structure, computational study and in vitro anticancer activity of dinuclear thiolato-bridged pentamethylcyclopentadienyl Rh(iii) and Ir(iii) complexes. Dalton Trans., 42(43), 15457-15463, 2013. (DOI)
Haldar S, Spiwok V, Hobza P: On the Association of the Base Pairs on the Silica Surface Based on Free Energy Biased Molecular Dynamics Simulation and Quantum Mechanical Calculations. J. Phys. Chem. C, 117(21), 11066-11075, 2013. (DOI)
Halouzka V, Hrbáč J, Jirovsky D, Riman D, Jakubec P, Bartosova Z, Mašek V, Mojzes P, Vacek J: Electrochemical Pretreatment of Carbon Fiber Microelectrodes Based on Sinusoidal-wave Potential Cycling and its Application to Amperometric Sensing of Bioactive Compounds. Curr. Anal. Chem., 9(2), 305-311, 2013. (DOI)
Halouzka V, Jakubec P, Kvítek L, Likodimos V, Kontos AG, Papadopoulos K, Falaras P, Hrbáč J: Deposition of Nanostructured Ag Films on Silicon Wafers by Electrochemical/Electrophoretic Deposition for Electrochemical and SERS Sensing. J. Electrochem. Soc., 160(4), B54-B59, 2013. (DOI)
Havlíková M, Huličiak M, Bazgier V, Berka K, Kubala M: Fluorone dyes have binding sites on both cytoplasmic and extracellular domains of Na,K-ATPase. Biochim. Biophys. Acta, Biomembr., 1828(2), 568-576, 2013. (DOI)
Hosseini-Monfared H, Bikas R, Sanchiz J, Lis T, Siczek M, Tuček J, Zbořil R, Mayer P: Syntheses, structures and magnetic properties of azido- and phenoxo-bridged complexes of manganese containing tridentate aroylhydrazone based ligands. Polyhedron, 61, 45-55, 2013. (DOI)
Hostaš J, Řezáč J, Hobza P: On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions. Chem. Phys. Lett., 568-569, 161-166, 2013. (DOI)
Hunyadi A, Martins A, Danko B, Chuang D, Trouillas P, Chang F, Wu Y, Falkay G: Discovery of the first non-planar flavonoid that can strongly inhibit xanthine oxidase: protoapigenone 1′-O-propargyl ether. Tetrahedron Lett., 54(48), 6529-6532, 2013. (DOI)
Kalus R, Karlický F, Lepetit B, Paidarová I, Gadea FX: Photoabsorption spectrum of helium trimer cation—Theoretical modeling. J. Chem. Phys., 139(20), 204310, 2013. (DOI)
Karlický F, Kumara Ramanatha Datta K, Otyepka M, Zbořil R: Halogenated Graphenes: Rapidly Growing Family of Graphene Derivatives. ACS Nano, 7(8), 6434-6464, 2013. (DOI)
Karlický F, Lazar P, Dubecký M, Otyepka M: Random Phase Approximation in Surface Chemistry: Water Splitting on Iron. J. Chem. Theory Comput., 9(8), 3670-3676, 2013. (DOI)
Karlický F, Otyepka M: Band Gaps and Optical Spectra of Chlorographene, Fluorographene and Graphane from G 0 W 0 , GW 0 and GW Calculations on Top of PBE and HSE06 Orbitals. J. Chem. Theory Comput., 9(9), 4155-4164, 2013. (DOI)
Karlíková M, Kvítek L, Prucek R, Panáček A, Filip J, Pechoušek J, Adegboyega NF: The Catalytic Behaviour of NanoAg@montmorillonite Composite Materials. Physics Procedia, 44, 231-237, 2013. (DOI)
Kilianová M, Prucek R, Filip J, Kolařík J, Kvítek L, Panáček A, Tuček J, Zbořil R: Remarkable efficiency of ultrafine superparamagnetic iron(III) oxide nanoparticles toward arsenate removal from aqueous environment. Chemosphere, 93(11), 2690-2697, 2013. (DOI)
Kolář M, Fanfrlík J, Lepšík M, Forti F, Luque FJ, Hobza P: Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches. J. Phys. Chem. B, 117(19), 5950-5962, 2013. (DOI)
Kolář M, Hobza P, Bronowska AK: Plugging the explicit sigma-holes in molecular docking. Chem. Commun., 49(10), 981-983, 2013. (DOI)
Komínková Z, Kalbáč M: Raman spectroscopy of strongly doped CVD-graphene. Phys. Status Solidi B, 250(12), 2659-2661, 2013. (DOI)
Kozák O, Datta KKR, Greplová M, Ranc V, Kašlík J, Zbořil R: Surfactant-Derived Amphiphilic Carbon Dots with Tunable Photoluminescence. J. Phys. Chem. C, 117(47), 24991-24996, 2013. (DOI)
Krajewski S, Prucek R, Panáček A, Avci-Adali M, Nolte A, Straub A, Zbořil R, Wendel HP, Kvítek L: Hemocompatibility evaluation of different silver nanoparticle concentrations employing a modified Chandler-loop in vitro assay on human blood. Acta Biomater., 9(7), 7460-7468, 2013. (DOI)
Krepl M, Otyepka M, Banáš P, Šponer J: Effect of Guanine to Inosine Substitution on Stability of Canonical DNA and RNA Duplexes: Molecular Dynamics Thermodynamics Integration Study. J. Phys. Chem. B, 117(6), 1872-1879, 2013. (DOI)
Krishna KS, Maity S, Datta KKR: Carbon Spheres Assisted Synthesis of Porous Oxides with Foam-Like Architecture. J. Nanosci. Nanotechnol., 13(4), 3121-3126, 2013. (DOI)
Kučera T, Otyepka M, Matušková A, Samad A, Kutejová E, Janata J: A Computational Study of the Glycine-Rich Loop of Mitochondrial Processing Peptidase. PLoS ONE, 8(9), e74518, 2013. (DOI)
Kührová P, Banáš P, Best RB, Šponer J, Otyepka M: Computer Folding of RNA Tetraloops? Are We There Yet?. J. Chem. Theory Comput., 9(4), 2115-2125, 2013. (DOI)
Kumar AS, Datta KKR, Rao TS, Raghavan KV, Eswaramoorthy M, Reddy BVS: Aminoclay-Supported Copper Nanoparticles for 1,3-Dipolar Cycloaddition of Azides with Alkynes via Click Chemistry. J. Nanosci. Nanotechnol., 13(4), 3136-3141, 2013. (DOI)
Lapčík L, Otyepková E, Lapčíková B, Otyepka M: Surface energy analysis (SEA) study of hyaluronan powders. Colloids Surf., A, 436, 1170-1174, 2013. (DOI)
Lazar P, Karlický F, Jurečka P, Kocman M, Otyepková E, Šafářová K, Otyepka M: Adsorption of Small Organic Molecules on Graphene. J. Am. Chem. Soc., 135(16), 6372-6377, 2013. (DOI)
Lazar P, Zhang S, Šafářová K, Li Q, Froning JP, Granatier J, Hobza P, Zbořil R, Besenbacher F, Dong M, Otyepka M: Quantification of the Interaction Forces between Metals and Graphene by Quantum Chemical Calculations and Dynamic Force Measurements under Ambient Conditions. ACS Nano, 7(2), 1646-1651, 2013. (DOI)
Lepšík M, Řezáč J, Kolář M, Pecina A, Hobza P, Fanfrlík J: The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design. ChemPlusChem, 78(9), 921-931, 2013. (DOI)
Liaros N, Aloukos P, Kolokithas-Ntoukas A, Bakandritsos A, Szabo T, Zbořil R, Couris S: Nonlinear Optical Properties and Broadband Optical Power Limiting Action of Graphene Oxide Colloids. J. Phys. Chem. C, 117(13), 6842-6850, 2013. (DOI)
Machala L, Zoppellaro G, Tuček J, Šafářová K, Marušák Z, Filip J, Pechoušek J, Zbořil R: Thermal decomposition of Prussian Blue microcrystals and nanocrystals – iron(iii) oxide polymorphism control through reactant particle size. RSC Adv., 3(42), 19591-19599, 2013. (DOI)
Magro M, Baratella D, Pianca N, Toninello A, Grancara S, Zbořil R, Vianello F: Electrochemical determination of hydrogen peroxide production by isolated mitochondria: A novel nanocomposite carbon–maghemite nanoparticle electrode. Sens. Actuators, B, 176, 315-322, 2013. (DOI)
Marková Z, Šišková KM, Filip J, Čuda J, Kolář M, Šafářová K, Medřík I, Zbořil R: Air Stable Magnetic Bimetallic Fe–Ag Nanoparticles for Advanced Antimicrobial Treatment and Phosphorus Removal. Environ. Sci. Technol., 47(10), 5285-5293, 2013. (DOI)
Melicherčík M, Pitoňák M, Kellö V, Hobza P, Neogrády P: Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems. J. Chem. Theory Comput., 9(12), 5296-5304, 2013. (DOI)
Mládek A, Krepl M, Svozil D, Čech P, Otyepka M, Banáš P, Zgarbová M, Jurečka P, Šponer J: Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar–phosphate backbone and their comparison with modern density functional theory. Phys. Chem. Chem. Phys., 15(19), 7295-7310, 2013. (DOI)
Nováková Z, Prucek R: LEGISLATIVNÍ ÚPRAVA MANIPULACE S CHEMICKÝMI LÁTKAMI VE ŠKOLNÍCH LABORATOŘÍCH Chem. Listy, 107, 471-475, 2013. (DOI)
Paloncýová M, Berka K, Otyepka M: Molecular Insight into Affinities of Drugs and Their Metabolites to Lipid Bilayers. J. Phys. Chem. B, 117(8), 2403-2410, 2013. (DOI)
Panáček A, Balzerová A, Prucek R, Ranc V, Večeřová R, Husičková V, Pechoušek J, Filip J, Zbořil R, Kvítek L: Preparation, characterization and antimicrobial efficiency of Ag/PDDA-diatomite nanocomposite. Colloids Surf., B, 110, 191-198, 2013. (DOI)
Pecina A, Lepšík M, Řezáč J, Brynda J, Mader P, Řezáčová P, Hobza P, Fanfrlík J: QM/MM Calculations Reveal the Different Nature of the Interaction of Two Carborane-Based Sulfamide Inhibitors of Human Carbonic Anhydrase II. J. Phys. Chem. B, 117(50), 16096-16104, 2013. (DOI)
Pečová M, Šebela M, Marková Z, Poláková K, Čuda J, Šafářová K, Zbořil R: Thermostable trypsin conjugates immobilized to biogenic magnetite show a high operational stability and remarkable reusability for protein digestion. Nanotechnology, 24(12), 125102, 2013. (DOI)
Petala E, Dimos K, Douvalis A, Bakas T, Tuček J, Zbořil R, Karakassides MA: Nanoscale zero-valent iron supported on mesoporous silica: Characterization and reactivity for Cr(VI) removal from aqueous solution. J. Hazard. Mater., 261, 295-306, 2013. (DOI)
Petrovský E, Zbořil R, Grygar TM, Kotlík B, Novák J, Kapička A, Grison H: Magnetic particles in atmospheric particulate matter collected at sites with different level of air pollution. Stud. Geophys. Geod., 57(4), 755-770, 2013. (DOI)
Philippidis A, Spyros A, Anglos D, Bourlinos AB, Zbořil R, Giannelis EP: Carbon-dot organic surface modifier analysis by solution-state NMR spectroscopy. J. Nanopart. Res., 15(7), 1777, 2013. (DOI)
Podloucká P, Berka K, Fabre G, Paloncýová M, Duroux J, Otyepka M, Trouillas P: Lipid Bilayer Membrane Affinity Rationalizes Inhibition of Lipid Peroxidation by a Natural Lignan Antioxidant. J. Phys. Chem. B, 117(17), 5043-5049, 2013. (DOI)
Pozharitskaya O, Shikov A, Makarova M, Ivanova S, Kosman V, Makarov V, Bazgier V, Berka K, Otyepka M, Ulrichová J: Antiallergic Effects of Pigments Isolated from Green Sea Urchin (Strongylocentrotus droebachiensis) Shells. Planta Med., 79(18), 1698-1704, 2013. (DOI)
Praus P, Turicová M, Karlíková M, Kvítek L, Dvorský R: Nanocomposite of montmorillonite and silver nanoparticles: Characterization and application in catalytic reduction of 4-nitrophenol. Mater. Chem. Phys., 140(2-3), 493-498, 2013. (DOI)
Prucek R, Tuček J, Kolařík J, Filip J, Marušák Z, Sharma VK, Zbořil R: Ferrate(VI)-Induced Arsenite and Arsenate Removal by In Situ Structural Incorporation into Magnetic Iron(III) Oxide Nanoparticles. Environ. Sci. Technol., 47(7), 3283–3292, 2013. (DOI)
Pykal M, Šafářová K, Machalová Šišková K, Jurečka P, Bourlinos AB, Zbořil R, Otyepka M: Lipid Enhanced Exfoliation for Production of Graphene Nanosheets. J. Phys. Chem. C, 117(22), 11800-11803, 2013. (DOI)
Ranc V, Srovnal J, Kvítek L, Hajduch M: Discrimination of circulating tumor cells of breast cancer and colorectal cancer from normal human mononuclear cells using Raman spectroscopy. Analyst, 138(20), 5983-5988, 2013. (DOI)
Řezáč J, Hobza P: Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?. J. Chem. Theory Comput., 9(5), 2151-2155, 2013. (DOI)
Řezáč J, Šimová L, Hobza P: CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods. J. Chem. Theory Comput., 9(1), 364-369, 2013. (DOI)
Riley KE, Hobza P: On the Importance and Origin of Aromatic Interactions in Chemistry and Biodisciplines. Acc. Chem. Res., 46(4), 927-936, 2013. (DOI)
Riley KE, Řezáč J, Hobza P: Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers. J. Mol. Model., 19(7), 2879-2883, 2013. (DOI)
Rustioni L, Di Meo F, Guillaume M, Failla O, Trouillas P: Tuning color variation in grape anthocyanins at the molecular scale. Food Chem., 141(4), 4349-4357, 2013. (DOI)
S. Brahmkshatriya P, Dobeš P, Fanfrlík J, Řezáč J, Paruch K, Bronowska A, Lepšík M, Hobza P: Quantum Mechanical Scoring: Structural and Energetic Insights into Cyclin-Dependent Kinase 2 Inhibition by Pyrazolo[1,5-a]pyrimidines. Curr. Comp. Aid. Drug Des., 9(1), 118-129, 2013. (DOI)
Sedlak R, Janowski T, Pitoňák M, Řezáč J, Pulay P, Hobza P: Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes. J. Chem. Theory Comput., 9(8), 3364-3374, 2013. (DOI)
Sedlak R, Riley KE, Řezáč J, Pitoňák M, Hobza P: MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration. ChemPhysChem, 14(4), 698-707, 2013. (DOI)
Sehnal D, Svobodová Vařeková R, Berka K, Pravda L, Navrátilová V, Banáš P, Ionescu C, Otyepka M, Koča J: MOLE 2.0: advanced approach for analysis of biomacromolecular channels. J. Cheminf., 5(1), 1-39, 2013. (DOI)
Šimová L, Řezáč J, Hobza P: Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction. J. Chem. Theory Comput., 9(8), 3420-3428, 2013. (DOI)
Šišková K, Bečička O, Šafářová K, Zbořil R: HCl Effect on Two Types of Ag Nanoparticles Utilizable in Detection of Low Concentrations of Organic Species. 1124, 151-163, 2013. (DOI)
Šišková K, Machala L, Tuček J, Kašlík J, Mojzeš P, Zbořil R: Mixtures of l-Amino Acids as Reaction Medium for Formation of Iron Nanoparticles: The Order of Addition into a Ferrous Salt Solution Matters. Int. J. Mol. Sci., 14(10), 19452-19473, 2013. (DOI)
Šponer J, Šponer JE, Mládek A, Banáš P, Jurečka P, Otyepka M: How to understand quantum chemical computations on DNA and RNA systems? A practical guide for non-specialists. Methods, 64(1), 3-11, 2013. (DOI)
Šponer J, Šponer JE, Mládek A, Jurečka P, Banáš P, Otyepka M: Nature and magnitude of aromatic base stacking in DNA and RNA: Quantum chemistry, molecular mechanics and experiment. Biopolymers, 99(12), 978–988, 2013. (DOI)
Sreelakshmi C, Goel N, Datta KKR, Addlagatta A, Ummanni R, Reddy BVS: Green Synthesis of Curcumin Capped Gold Nanoparticles and Evaluation of Their Cytotoxicity. Nanosci. Nanotech. Let., 5(12), 1258-1265, 2013. (DOI)
Trnka J, Sedlak R, Kolář M, Hobza P: Differences in the Sublimation Energy of Benzene and Hexahalogenbenzenes Are Caused by Dispersion Energy. J. Phys. Chem. A, 117(20), 4331-4337, 2013. (DOI)
Trouillas P, Marchetti C, Bonnefont-Rousselot D, Lazzaroni R, Jore D, Gardès-Albert M, Collin F: Mechanism of one-electron oxidation of metformin in aqueous solution. Phys. Chem. Chem. Phys., 15(24), 9871-9878, 2013. (DOI)
Vacek J, Zatloukalová M, Desmier T, Nezhodová V, Hrbáč J, Kubala M, Křen V, Ulrichová J, Trouillas P: Antioxidant, metal-binding and DNA-damaging properties of flavonolignans: A joint experimental and computational highlight based on 7-O-galloylsilybin. Chem. Biol. Interact., 205(3), 173-180, 2013. (DOI)
Velu SS, Di Meo F, Trouillas P, Sancho-Garcia J, Weber JF: Regio- and Stereocontrolled Synthesis of Oligostilbenoids: Theoretical Highlights at the Supramolecular Level. J. Nat. Prod., 76(4), 538-546, 2013. (DOI)
Venerando R, Miotto G, Magro M, Dallan M, Baratella D, Bonaiuto E, Zbořil R, Vianello F: Magnetic Nanoparticles with Covalently Bound Self-Assembled Protein Corona for Advanced Biomedical Applications. J. Phys. Chem. C, 117(39), 20320-20331, 2013. (DOI)
Wang H, Xi L, Tuček J, Zhan Y, Hung TF, Kershaw SV, Zbořil R, Chung CY, Rogach AL: Hierarchical assembly of Ti(iv)/Sn(ii) co-doped SnO2 nanosheets along sacrificial titanate nanowires: synthesis, characterization and electrochemical properties. Nanoscale, 5(19), 9101-9109, 2013. (DOI)
Zgarbová M, Luque FJ, Šponer J, Cheatham TE, Otyepka M, Jurečka P: Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters. J. Chem. Theory Comput., 9(5), 2339-2354, 2013. (DOI)
Zoppellaro G, Tuček J, Herchel R, Šafářová K, Zbořil R: Fe 3 O 4 Nanocrystals Tune the Magnetic Regime of the Fe/Ni Molecular Magnet: A New Class of Magnetic Superstructures. Inorg. Chem., 52(14), 8144-8150, 2013. (DOI)
2012
Aparicio C, Filip J, Skogby H, Marušák Z, Mašláň M, Zbořil R: Thermal behavior of almandine at temperatures up to 1,200°C in hydrogen. Phys. Chem. Miner., 39(4), 311-318, 2012. (DOI)
Aparicio C, Machala L, Marušák Z: Thermal decomposition of Prussian blue under inert atmosphere. J. Therm. Anal. Calorim., 110(2), 661-669, 2012. (DOI)
Baikousi M, Dimos K, Bourlinos A, Zbořil R, Papadas I, Deligiannakis Y, Karakassides M: Surface decoration of carbon nanosheets with amino-functionalized organosilica nanoparticles. Appl. Surf. Sci., 258(8), 3703-3709, 2012. (DOI)
Baikousi M, Bourlinos AB, Douvalis A, Bakas T, Anagnostopoulos DF, Tuček J, Šafářová K, Zbořil R, Karakassides MA: Synthesis and Characterization of $gamma$-Fe 2 O 3 /Carbon Hybrids and Their Application in Removal of Hexavalent Chromium Ions from Aqueous Solutions. Langmuir, 28(8), 3918-3930, 2012. (DOI)
Bakandritsos A, Papagiannopoulos A, Anagnostou EN, Avgoustakis K, Zbořil R, Pispas S, Tuček J, Ryukhtin V, Bouropoulos N, Kolokithas-Ntoukas A, Steriotis TA, Keiderling U, Winnefeld F: Merging High Doxorubicin Loading with Pronounced Magnetic Response and Bio-repellent Properties in Hybrid Drug Nanocarriers. Small, 8(15), 2381-2393, 2012. (DOI)
Banáš P, Mládek A, Otyepka M, Zgarbová M, Jurečka P, Svozil D, Lankaš F, Šponer J: Can We Accurately Describe the Structure of Adenine Tracts in B-DNA? Reference Quantum-Chemical Computations Reveal Overstabilization of Stacking by Molecular Mechanics. J. Chem. Theory Comput., 8(7), 2448-2460, 2012. (DOI)
Banáš P, Sklenovský P, Wedekind JE, Šponer J, Otyepka M: Molecular Mechanism of preQ 1 Riboswitch Action: A Molecular Dynamics Study. J. Phys. Chem. B, 116(42), 12721-12734, 2012. (DOI)
Bancířová M: Black and green tea - Luminol false-negative bloodstains detection. Sci. Justice, 52(2), 102-105, 2012. (DOI)
Berka K, Anzenbacherová E, Hendrychová T, Lange R, Mašek V, Anzenbacher P, Otyepka M: Binding of quinidine radically increases the stability and decreases the flexibility of the cytochrome P450 2D6 active site. J. Inorg. Biochem., 110, 46-50, 2012. (DOI)
Beššeová I, Banáš P, Kührová P, Košinová P, Otyepka M, Šponer J: Simulations of A-RNA Duplexes. The Effect of Sequence, Solute Force Field, Water Model, and Salt Concentration. J. Phys. Chem. B, 116(33), 9899-9916, 2012. (DOI)
Bourlinos AB, Bakandritsos A, Kouloumpis A, Gournis D, Krysmann M, Giannelis EP, Poláková K, Šafářová K, Holá K, Zbořil R: Gd(iii)-doped carbon dots as a dual fluorescent-MRI probe. J. Mater. Chem., 22(44), 23327-23330, 2012. (DOI)
Bourlinos AB, Bakandritsos A, Liaros N, Couris S, Šafářová K, Otyepka M, Zbořil R: Water dispersible functionalized graphene fluoride with significant nonlinear optical response. Chem. Phys. Lett., 543, 101-105, 2012. (DOI)
Bourlinos AB, Šafářová K, Šišková K, Zbořil R: The production of chemically converted graphenes from graphite fluoride. Carbon, 50(3), 1425-1428, 2012. (DOI)
Bourlinos AB, Zbořil R, Petr J, Bakandritsos A, Krysmann M, Giannelis EP: Luminescent Surface Quaternized Carbon Dots. Chem. Mater., 24(1), 6-8, 2012. (DOI)
Dimos K, Jankovič L, Koutselas IB, Karakassides MA, Zbořil R, Komadel P: Low-Temperature Synthesis and Characterization of Gallium Nitride Quantum Dots in Ordered Mesoporous Silica. J. Phys. Chem. C, 116(1), 1185-1194, 2012. (DOI)
Douvalis AP, Zbořil R, Bourlinos AB, Tuček J, Spyridi S, Bakas T: A facile synthetic route toward air-stable magnetic nanoalloys with Fe–Ni/Fe–Co core and iron oxide shell. J. Nanopart. Res., 14(9), 1130, 2012. (DOI)
Frydrych J, Machala L, Tuček J, Šišková K, Filip J, Pechoušek J, Šafářová K, Vondráček M, Seo JH, Schneeweiss O, Grätzel M, Sivula K, Zbořil R: Facile fabrication of tin-doped hematite photoelectrodes – effect of doping on magnetic properties and performance for light-induced water splitting. J. Mater. Chem., 22(43), 23232-23239, 2012. (DOI)
Georgakilas V, Otyepka M, Bourlinos AB, Chandra V, Kim N, Kemp KC, Hobza P, Zbořil R, Kim KS: Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications. Chem. Rev., 112(11), 6156-6214, 2012. (DOI)
Granatier J, Lazar P, Prucek R, Šafářová K, Zbořil R, Otyepka M, Hobza P: Interaction of Graphene and Arenes with Noble Metals. J. Phys. Chem. C, 116(26), 14151-14162, 2012. (DOI)
Granatier J, Pitoňák M, Hobza P: Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers. J. Chem. Theory Comput., 8(7), 2282-2292, 2012. (DOI)
Haldar S, Kolář M, Sedlák R, Hobza P: Adsorption of Organic Electron Acceptors on Graphene-like Molecules: Quantum Chemical and Molecular Mechanical Study. J. Phys. Chem. C, 116(48), 25328-25336, 2012. (DOI)
Hendrychová T, Berka K, Navrátilová V, Anzenbacher P, Otyepka M: Dynamics and Hydration of the Active Sites of Mammalian Cytochromes P450 Probed by Molecular Dynamics Simulations. Curr. Drug Metab., 13(2), 177-189, 2012. (DOI)
Hobza P: Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies. Acc. Chem. Res., 45(4), 663-672, 2012. (DOI)
Jakubec P, Bancířová M, Halouzka V, Lojek A, Ciz M, Denev P, Cibicek N, Vacek J, Vostálová J, Ulrichová J, Hrbáč J: Electrochemical Sensing of Total Antioxidant Capacity and Polyphenol Content in Wine Samples Using Amperometry Online-Coupled with Microdialysis. J. Agric. Food. Chem., 60(32), 7836-7843, 2012. (DOI)
Kalbáč M, Kong J, Kavan L, Dresselhaus MS: Raman spectroscopy of isotopically labeled two-layer graphene. Phys. Status Solidi B, 249(12), 2500-2502, 2012. (DOI)
Kalbáčová M, Brož A, Kalbáč M: Influence of the fetal bovine serum proteins on the growth of human osteoblast cells on graphene. J. Biomed. Mater. Res. Part A, 100A(11), 3001-3007, 2012. (DOI)
Karlický F, Otyepka M, Schröder D: Ligand effects on single-electron transfer of isolated iron atoms in the gaseous complexes [(OC)mFe(OH2)n]+ (m, n = 0–2, m + n = 1, 2) Int. J. Mass Spectrom., 330-332, 95-99, 2012. (DOI)
Karlický F, Zbořil R, Otyepka M: Band gaps and structural properties of graphene halides and their derivates: A hybrid functional study with localized orbital basis sets. J. Chem. Phys., 137(3), 034709, 2012. (DOI)
Kolář M, Hobza P: On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds. J. Chem. Theory Comput., 8(4), 1325-1333, 2012. (DOI)
Košinová P, Berka K, Wykes M, Otyepka M, Trouillas P: Positioning of Antioxidant Quercetin and Its Metabolites in Lipid Bilayer Membranes: Implication for Their Lipid-Peroxidation Inhibition. J. Phys. Chem. B, 116(4), 1309-1318, 2012. (DOI)
Kraus M, Pitoňák M, Hobza P, Urban M, Neogrády P: Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations. Int. J. Quantum Chem., 112(4), 948-959, 2012. (DOI)
Krepl M, Zgarbová M, Stadlbauer P, Otyepka M, Banáš P, Koča J, Cheatham TE, Jurečka P, Šponer J: Reference Simulations of Noncanonical Nucleic Acids with Different chi Variants of the AMBER Force Field: Quadruplex DNA, Quadruplex RNA, and Z-DNA. J. Chem. Theory Comput., 8(7), 2506-2520, 2012. (DOI)
Kührová P, De Simone A, Otyepka M, Best RB: Force-Field Dependence of Chignolin Folding and Misfolding: Comparison with Experiment and Redesign. Biophys. J., 102(8), 1897-1906, 2012. (DOI)
Lazar P, Otyepka M: Dissociation of Water at Iron Surfaces: Generalized Gradient Functional and Range-Separated Hybrid Functional Study. J. Phys. Chem. C, 116(48), 25470-25477, 2012. (DOI)
Macíková P, Halouzka V, Hrbáč J, Barták P, Skopalová J: Electrochemical Behavior and Determination of Rutin on Modified Carbon Paste Electrodes. Sci. World J., 2012, 1-9, 2012. (DOI)
Magro M, Faralli A, Baratella D, Bertipaglia I, Giannetti S, Salviulo G, Zbořil R, Vianello F: Avidin Functionalized Maghemite Nanoparticles and Their Application for Recombinant Human Biotinyl-SERCA Purification. Langmuir, 28(43), 15392-15401, 2012. (DOI)
Magro M, Sinigaglia G, Nodari L, Tuček J, Poláková K, Marušák Z, Cardillo S, Salviulo G, Russo U, Stevanato R, Zbořil R, Vianello F: Charge binding of rhodamine derivative to OH− stabilized nanomaghemite: Universal nanocarrier for construction of magnetofluorescent biosensors. Acta Biomater., 8(6), 2068-2076, 2012. (DOI)
Marková I, Poláková K, Tuček P, Mašláň M, Novák P, Zbořil R, Herman M: Mr enterography with a new negative oral contrast solution containing maghemite nanoparticles. Biomed. Pap., 156(3), 229-235, 2012. (DOI)
Marková Z, Bourlinos AB, Šafářová K, Poláková K, Tuček J, Medřík I, Siskova K, Petr J, Krysmann M, Giannelis EP, Zbořil R: Synthesis and properties of core–shell fluorescent hybrids with distinct morphologies based on carbon dots. J. Mater. Chem., 22(32), 16219-16223, 2012. (DOI)
Marková Z, Šišková K, Filip J, Šafářová K, Prucek R, Panáček A, Kolář M, Zbořil R: Chitosan-based synthesis of magnetically-driven nanocomposites with biogenic magnetite core, controlled silver size, and high antimicrobial activity. Green Chem., 14(9), 2550-2558, 2012. (DOI)
Maršálek B, Jancula D, Maršálková E, Mašláň M, Šafářová K, Tuček J, Zbořil R: Multimodal Action and Selective Toxicity of Zerovalent Iron Nanoparticles against Cyanobacteria. Environ. Sci. Technol., 46(4), 2316-2323, 2012. (DOI)
Miglierini M, Kohout J, Lančok A, Šafářová K: Magnetic Hyperfine Fields of Nanoperm Alloys. Acta Phys. Pol. A, 121, 1263-1265, 2012. (DOI)
Niu H, Wang J, Chen X, Li D, Li Y, Lazar P, Podloucky R, Kolmogorov AN: Structure, bonding, and possible superhardness of CrB4. Phys. Rev. B, 85(14), 144116, 2012. (DOI)
Otyepka M, Berka K, Anzenbacher P: Is There a Relationship Between the Substrate Preferences and Structural Flexibility of Cytochromes P450? Curr. Drug Metab., 13(2), 130-142, 2012. (DOI)
Paloncýová M, Berka K, Otyepka M: Convergence of Free Energy Profile of Coumarin in Lipid Bilayer. J. Chem. Theory Comput., 8(4), 1200-1211, 2012. (DOI)
Prucek R, Ranc V, Kvítek L, Panáček A, Zbořil R, Kolář M: Reproducible discrimination between Gram-positive and Gram-negative bacteria using surface enhanced Raman spectroscopy with infrared excitation. Analyst, 137(12), 2866-2870, 2012. (DOI)
Ranc V, Hruzikova J, Maitner K, Prucek R, Milde D, Kvítek L: Quantification of purine basis in their mixtures at femto-molar concentration levels using FT-SERS. J. Raman Spectrosc., 43(8), 971-976, 2012. (DOI)
Řezáč J, Hobza P: Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods. J. Chem. Theory Comput., 8(1), 141-151, 2012. (DOI)
Řezáč J, Riley KE, Hobza P: Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes. J. Comput. Chem., 33(6), 691-694, 2012. (DOI)
Řezáč J, Riley KE, Hobza P: Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules. J. Chem. Theory Comput., 8(11), 4285-4292, 2012. (DOI)
Riley KE, Platts JA, Řezáč J, Hobza P, Hill JG: Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions. J. Phys. Chem. A, 116(16), 4159-4169, 2012. (DOI)
Riley KE, Řezáč J, Hobza P: The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes. Phys. Chem. Chem. Phys., 14(38), 13187-13193, 2012. (DOI)
Sinigaglia G, Magro M, Miotto G, Cardillo S, Agostinelli E, Zbořil R, Bidollari E, Vianello F: Catalytically active bovine serum amine oxidase bound to fluorescent and magnetically drivable nanoparticles. Int. J. Nanomed., 7, 2249, 2012. (DOI)
Šišková K, Bečička O, Mašek V, Šafářová K, Zbořil R: Spacer-free SERRS spectra of unperturbed porphyrin detected at 100 fM concentration in Ag hydrosols prepared by modified Tollens method. J. Raman Spectrosc., 43(6), 689-691, 2012. (DOI)
Šišková K, Tuček J, Machala L, Otyepková E, Filip J, Šafářová K, Pechoušek J, Zbořil R: Air-stable nZVI formation mediated by glutamic acid: solid-state storable material exhibiting 2D chain morphology and high reactivity in aqueous environment. J. Nanopart. Res., 14(4), 805, 2012. (DOI)
Šponer J, Mládek A, Šponer JE, Svozil D, Zgarbová M, Banáš P, Jurečka P, Otyepka M: The DNA and RNA sugar–phosphate backbone emerges as the key player. An overview of quantum-chemical, structural biology and simulation studies. Phys. Chem. Chem. Phys., 14(44), 15257-15277, 2012. (DOI)
Šponer J, Otyepka M, Banáš P, Réblová K, Walter NG: Chapter 6. Molecular Dynamics Simulations of RNA Molecules. 129-155, 2012. (DOI)
Tselepidou A, Drosos M, Stathi P, Bourlinos AB, Zbořil R, Deligiannakis Y: A water-dispersible, carboxylate-rich carbonaceous solid: synthesis, heavy metal uptake and EPR study. J. Mater. Sci., 47(7), 3140-3149, 2012. (DOI)
Zatloukalová M, Orolinová E, Kubala M, Hrbáč J, Vacek J: Electrochemical Determination of Transmembrane Protein Na+/K+-ATPase and Its Cytoplasmic Loop C45. Electroanalysis, 24(8), 1758–1765, 2012. (DOI)
Zbořil R, Andrle M, Oplustil F, Machala L, Tuček J, Filip J, Marušák Z, Sharma VK: Treatment of chemical warfare agents by zero-valent iron nanoparticles and ferrate(VI)/(III) composite. J. Hazard. Mater., 211-212, 126-130, 2012. (DOI)
Zelený T, Ruckenbauer M, Aquino AJ, Müller T, Lankaš F, Dršata T, Hase WL, Nachtigallova D, Lischka H: Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine. J. Am. Chem. Soc., 134(33), 13662-13669, 2012. (DOI)
Zgarbová M, Luque FJ, Šponer J, Otyepka M, Jurečka P: A Novel Approach for Deriving Force Field Torsion Angle Parameters Accounting for Conformation-Dependent Solvation Effects. J. Chem. Theory Comput., 8(9), 3232-3242, 2012. (DOI)
2011
Bancířová M: Sodium azide as a specific quencher of singlet oxygen during chemiluminescent detection by luminol and Cypridina luciferin analogues. Luminescence, 26(6), 685-688, 2011. (DOI)
Bancířová M, Lasovský J: The photodynamic effect: the comparison of chemiexcitation by luminol and phthalhydrazide. Luminescence, 26(6), 410-415, 2011. (DOI)
Berka K, Hendrychová T, Anzenbacher P, Otyepka M: Membrane Position of Ibuprofen Agrees with Suggested Access Path Entrance to Cytochrome P450 2C9 Active Site. J. Phys. Chem. A, 115(41), 11248-11255, 2011. (DOI)
Berka K, Otyepka M: Insenstivity to Close Contacts and Inability to Predict Protein Foldability. J. Biomol. Struct. Dyn., 28(4), 633-634, 2011. (DOI)
Bourlinos AB, Karakassides MA, Stathi P, Deligiannakis Y, Zbořil R, Dallas P, Steriotis TA, Stubos AK, Trapalis C: Pyrolytic formation of a carbonaceous solid for heavy metal adsorption. J. Mater. Sci., 46(4), 975-982, 2011. (DOI)
Bourlinos AB, Zbořil R, Kubala M, Stathi P, Deligiannakis Y, Karakassides MA, Steriotis TA, Stubos AK: Fabrication of fluorescent nanodiamond@C core–shell hybrids via mild carbonization of sodium cholate–nanodiamond complexes. J. Mater. Sci., 46(24), 7912-7916, 2011. (DOI)
Černý J, Pitoňák M, Riley KE, Hobza P: Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes. J. Chem. Theory Comput., 7(12), 3924-3934, 2011. (DOI)
Cuda J, Kohout T, Tuček J, Haloda J, Filip J, Prucek R, Zbořil R: Low-temperature magnetic transition in troilite: A simple marker for highly stoichiometric FeS systems. J. Geophys. Res., 116(B11), B11205, 2011. (DOI)
Dobeš P, Fanfrlík J, Řezáč J, Otyepka M, Hobza P: Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors. J. Comput.-Aided Mol. Des., 25(3), 223-235, 2011. (DOI)
Dobeš P, Řezáč J, Fanfrlík J, Otyepka M, Hobza P: Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails. J. Phys. Chem. B, 115(26), 8581-8589, 2011. (DOI)
Filip J, Yngard RA, Šišková K, Marušák Z, Ettler V, Sajdl P, Sharma VK, Zbořil R: Mechanisms and Efficiency of the Simultaneous Removal of Metals and Cyanides by Using Ferrate(VI): Crucial Roles of Nanocrystalline Iron(III) Oxyhydroxides and Metal Carbonates. Chem. Eur. J., 17(36), 10097-10105, 2011. (DOI)
Golovko DA, Sharma VK, Pavlova OV, Belyanovskaya EA, Golovko ID, Suprunovich VI, Zbořil R: Determination of submillimolar concentration of ferrate(VI) in alkaline solutions by amperometric titration. Cent. Eur. J. Chem., 9(5), 808-812, 2011. (DOI)
Golovko DA, Sharma VK, Suprunovich VI, Pavlova OV, Golovko ID, Bouzek K, Zbořil R: A Simple Potentiometric Titration Method to Determine Concentration of Ferrate(VI) in Strong Alkaline Solutions. Anal. Lett., 44(7), 1333-1340, 2011. (DOI)
Granatier J, Lazar P, Otyepka M, Hobza P: The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations. J. Chem. Theory Comput., 7(11), 3743-3755, 2011. (DOI)
Hajdu D, Soukupová J, Zaboj Z, Marečková J, Urbánek M: Potential drug interactions in older inpatients. Int. J. Clin. Pharm., 33(2), 285-467, 2011. (DOI)
Hendrychová T, Anzenbacherová E, Hudeček J, Skopalík J, Lange R, Hildebrandt P, Otyepka M, Anzenbacher P: Flexibility of human cytochrome P450 enzymes: Molecular dynamics and spectroscopy reveal important function-related variations. Biochim. Biophys. Acta, Proteins Proteomics, 1814(1), 58-68, 2011. (DOI)
Herchel R, Trávníček Z, Zbořil R: Tuning of the Critical Temperature in Iron(II) Spin-Crossover Materials Based on Bridging Polycyanidometallates: Pentacyanidonitrosylferrate(II) and Hexacyanidoplatinate(IV). Inorg. Chem., 50(24), 12390-12392, 2011. (DOI)
Herchel R, Trávníček Z, Zbořil R: Spin crossover behavior of a one-dimensional polymeric-chain compound [Fe(abpt)2(mu-Ni(CN)4)]·xH2On (x=0.5→0): Synthesis, spectral, thermal and magnetic properties. Inorg. Chim. Acta, 365(1), 458-461, 2011. (DOI)
Herchel R, Tuček J, Trávníček Z, Petridis D, Zbořil R: Crystal Water Molecules as Magnetic Tuners in Molecular Metamagnets Exhibiting Antiferro–Ferro–Paramagnetic Transitions. Inorg. Chem., 50(18), 9153-9163, 2011. (DOI)
Kalbáčová M, Brož A, Kromka A, Babchenko O, Kalbáč M: Controlled oxygen plasma treatment of single-walled carbon nanotube films improves osteoblastic cells attachment and enhances their proliferation. Carbon, 49(9), 2926-2934, 2011. (DOI)
Karlický F, Lepetit B, Kalus R, Gadéa FX: Vibrational spectrum of Ar3+ and relative importance of linear and perpendicular isomers in its photodissociation. J. Chem. Phys., 134(8), 084305, 2011. (DOI)
Karlický F, Otyepka M: First Step in the Reaction of Zerovalent Iron with Water. J. Chem. Theory Comput., 7(9), 2876-2885, 2011. (DOI)
Klimková Š, Černik M, Lacinová L, Filip J, Jančík D, Zbořil R: Zero-valent iron nanoparticles in treatment of acid mine water from in situ uranium leaching. Chemosphere, 82(8), 1178-1184, 2011. (DOI)
Kolář M, Fanfrlík J, Hobza P: Ligand Conformational and Solvation/Desolvation Free Energy in Protein−Ligand Complex Formation. J. Phys. Chem. B, 115(16), 4718-4724, 2011. (DOI)
Kolář M, Kubař T, Hobza P: On the Role of London Dispersion Forces in Biomolecular Structure Determination. J. Phys. Chem. B, 115(24), 8038-8046, 2011. (DOI)
Kvítek L, Hrbáč J: Comment on “From Nanoparticles to Nanoplates: Preferential Oriented Connection of Ag Colloids during Electrophoretic Deposition”. J. Phys. Chem. C, 115(11), 4980-4981, 2011. (DOI)
Kvítek L, Panáček A, Prucek R, Soukupová J, Vaníčkova M, Kolář M, Zbořil R: Antibacterial activity and toxicity of silver – nanosilver versus ionic silver. J. Phys. Conf. Ser., 304, 012029, 2011. (DOI)
Machala L, Tuček J, Zbořil R: Polymorphous Transformations of Nanometric Iron(III) Oxide: A Review. Chem. Mater., 23(14), 3255-3272, 2011. (DOI)
Mlýnský V, Banáš P, Walter NG, Šponer J, Otyepka M: QM/MM Studies of Hairpin Ribozyme Self-Cleavage Suggest the Feasibility of Multiple Competing Reaction Mechanisms. J. Phys. Chem. B, 115(47), 13911-13924, 2011. (DOI)
Munusamy E, Sedlák R, Hobza P: On the Nature of the Stabilization of Benzene⋅⋅⋅Dihalogen and Benzene⋅⋅⋅Dinitrogen Complexes: CCSD(T)/CBS and DFT-SAPT Calculations. ChemPhysChem, 12(17), 3253-3261, 2011. (DOI)
Ončák M, Berka K, Slavíček P: Novel Covalent Bond in Proteins: Calculations on Model Systems Question the Bond Stability. ChemPhysChem, 12(17), 3449-3457, 2011. (DOI)
Panáček A, Prucek R, Šafářová D, Dittrich M, Richtrova J, Benicková K, Zbořil R, Kvítek L: Acute and Chronic Toxicity Effects of Silver Nanoparticles (NPs) on Drosophila melanogaster. Environ. Sci. Technol., 45(11), 4974-4979, 2011. (DOI)
Pitoňák M, Aquilante F, Hobza P, Neogrády P, Noga J, Urban M: Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals. Collect. Czech. Chem. Commun., 76(6), 713-742, 2011. (DOI)
Praus P, Kozák O, Kočí K, Panáček A, Dvorský R: CdS nanoparticles deposited on montmorillonite: Preparation, characterization and application for photoreduction of carbon dioxide. J. Colloid Interface Sci., 360(2), 574-579, 2011. (DOI)
Přenosil O, Pitoňák M, Sedlák R, Kabeláč M, Hobza P: H-Bonding Cooperativity Effects in Amyloids: Quantum Mechanical and Molecular Mechanics Study. Z. Phys. Chem., 225(5), 553-574, 2011. (DOI)
Procházka V, Štěpánková H, Chlan V, Tuček J, Čuda J, Kouřil K, Filip J, Zbořil R: Electric field gradient in FeTiO 3 by nuclear magnetic resonance and ab initio calculations. J. Phys.: Condens. Matter, 23(20), 205503, 2011. (DOI)
Prucek R, Panáček A, Fargašová A, Ranc V, Mašek V, Kvítek L, Zbořil R: Re-crystallization of silver nanoparticles in a highly concentrated NaCl environment—a new substrate for surface enhanced IR-visible Raman spectroscopy. CrystEngComm, 13(7), 2242-2248, 2011. (DOI)
Prucek R, Panáček A, Soukupová J, Novotný R, Kvítek L: Reproducible synthesis of silver colloidal particles tailored for application in near-infrared surface-enhanced Raman spectroscopy. J. Mater. Chem., 21(17), 6416-6420, 2011. (DOI)
Prucek R, Tuček J, Kilianová M, Panáček A, Kvítek L, Filip J, Kolář M, Tománková K, Zbořil R: The targeted antibacterial and antifungal properties of magnetic nanocomposite of iron oxide and silver nanoparticles. Biomaterials, 32(21), 4704-4713, 2011. (DOI)
Řezáč J, Hobza P: A halogen-bonding correction for the semiempirical PM6 method. Chem. Phys. Lett., 506(4-6), 286-289, 2011. (DOI)
Řezáč J, Riley KE, Hobza P: Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries. J. Chem. Theory Comput., 7(11), 3466-3470, 2011. (DOI)
Riley KE, Hobza P: Strength and Character of Halogen Bonds in Protein–Ligand Complexes. Cryst. Growth Des., 11(10), 4272-4278, 2011. (DOI)
Riley KE, Řezáč J, Hobza P: MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets. Phys. Chem. Chem. Phys., 13(47), 21121-21125, 2011. (DOI)
Řezáč J, Hobza P: Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit. J. Chem. Theory Comput., 7(3), 685-689, 2011. (DOI)
Řezáč J, Riley KE, Hobza P: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures. J. Chem. Theory Comput., 7(8), 2427-2438, 2011. (DOI)
Schneeweiss O, Filip J, David B, Zbořil R, Mašláň M: Iron nanoparticles prepared from natural ferrihydrite precursors: kinetics and properties. J. Nanopart. Res., 13(11), 5677-5684, 2011. (DOI)
Šišková K, Kubala M, Dallas P, Jančík D, Thorel A, Ilík P, Zbořil R: The effect of surface modification on the fluorescence and morphology of CdSe nanoparticles embedded in a 3D phosphazene-based matrix: nanowire-like quantum dots. J. Mater. Chem., 21(4), 1086-1093, 2011. (DOI)
Šišková K, Šafářová K, Seo JH, Zbořil R, Mašláň M: Non-chemical approach toward 2D self-assemblies of Ag nanoparticles via cold plasma treatment of substrates. Nanotechnology, 22(27), 275601, 2011. (DOI)
Sklenovský P, Florová P, Banáš P, Réblová K, Lankaš F, Otyepka M, Šponer J: Understanding RNA Flexibility Using Explicit Solvent Simulations: The Ribosomal and Group I Intron Reverse Kink-Turn Motifs. J. Chem. Theory Comput., 7(9), 2963-2980, 2011. (DOI)
Spiwok V, Hobza P, Řezáč J: Free-Energy Simulations of Hydrogen Bonding versus Stacking of Nucleobases on a Graphene Surface. J. Phys. Chem. C, 115(40), 19455-19462, 2011. (DOI)
Svrčková P, Vítek A, Karlický F, Paidarová I, Kalus R: Theoretical modeling of ionization energies of argon clusters: Nuclear delocalization effects. J. Chem. Phys., 134(22), 224310, 2011. (DOI)
Tuček J, Ohkoshi S, Zbořil R: Room-temperature ground magnetic state of ɛ-Fe2O3: In-field Mössbauer spectroscopy evidence for collinear ferrimagnet. Appl. Phys. Lett., 99(25), 253108, 2011. (DOI)
Vacek J, Hrbáč J, Kopecký J, Vostálová J: Cytotoxicity and Pro-Apoptotic Activity of 2,2´-Bis[4,5-bis(4-hydroxybenzyl)-2-(4-hydroxyphenyl)cyclopent-4-en-1,3-dione], a Phenolic Cyclopentenedione Isolated from the Cyanobacterium Strain Nostoc sp. str. Lukešová 27/97. Molecules, 16(12), 4254-4263, 2011. (DOI)
Vacek J, Vrublová E, Kubala M, Janovská M, Fojta M, Šimková E, Stýskala J, Skopalová J, Hrbáč J, Ulrichová J: Oxidation of Sanguinarine and Its Dihydro-Derivative at a Pyrolytic Graphite Electrode Using Ex Situ Voltammetry. Study of the Interactions of the Alkaloids with DNA. Electroanalysis, 23(7), 1671-1680, 2011. (DOI)
Zelený T, Hobza P, Nachtigallová D, Ruckenbauer M, Lischka H: Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA. Collect. Czech. Chem. Commun., 76(6), 631-643, 2011. (DOI)
Zgarbová M, Jurečka P, Banáš P, Otyepka M, Šponer JE, Leontis NB, Zirbel CL, Šponer J: Noncanonical Hydrogen Bonding in Nucleic Acids. Benchmark Evaluation of Key Base–Phosphate Interactions in Folded RNA Molecules Using Quantum-Chemical Calculations and Molecular Dynamics Simulations. J. Phys. Chem. A, 115(41), 11277-11292, 2011. (DOI)
Zgarbová M, Otyepka M, Šponer J, Mládek A, Banáš P, Cheatham TE, Jurečka P: Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles. J. Chem. Theory Comput., 7(9), 2886-2902, 2011. (DOI)
Bakandritsos A, Mattheolabakis G, Zbořil R, Bouropoulos N, Tuček J, Fatouros DG, Avgoustakis K: Preparation, stability and cytocompatibility of magnetic/PLA-PEG hybrids. Nanoscale, 2(4), 564-572, 2010. (DOI)
Bakandritsos A, Zbořil R, Bouropoulos N, Kallinteri P, Favretto ME, Parker TL, Mullertz A, Fatouros DG: The preparation of magnetically guided lipid based nanoemulsions using self-emulsifying technology. Nanotechnology, 21(5), 055104, 2010. (DOI)
Banáš P, Hollas D, Zgarbová M, Jurečka P, Orozco M, Cheatham TE, Šponer J, Otyepka M: Performance of Molecular Mechanics Force Fields for RNA Simulations: Stability of UUCG and GNRA Hairpins. J. Chem. Theory Comput., 6(12), 3836-3849, 2010. (DOI)
Banáš P, Walter NG, Šponer J, Otyepka M: Protonation States of the Key Active Site Residues and Structural Dynamics of the glmS Riboswitch As Revealed by Molecular Dynamics. J. Phys. Chem. B, 114(26), 8701-8712, 2010. (DOI)
Bancířová M: Comparison of the antioxidant capacity and the antimicrobial activity of black and green tea. Food Res. Int., 43(5), 1379-1382, 2010. (DOI)
Berka K, Laskowski RA, Hobza P, Vondrášek J: Energy Matrix of Structurally Important Side-Chain/Side-Chain Interactions in Proteins. J. Chem. Theory Comput., 6(7), 2191-2203, 2010. (DOI)
Černý J, Hobza P: Energy barriers between H-bonded and stacked structures of 9-methyladenine⋯1-methylthymine and 9-methylguanine⋯1-methylcytosine complexes. Chem. Commun., 46(3), 383-385, 2010. (DOI)
Child ES, Hendrychová T, McCague K, Futreal A, Otyepka M, Mann DJ: A cancer-derived mutation in the PSTAIRE helix of cyclin-dependent kinase 2 alters the stability of cyclin binding. Biochim. Biophys. Acta, Mol. Cell. Res., 1803(7), 858-864, 2010. (DOI)
Crews BO, Abo-Riziq A, Pluháčková K, Thompson P, Hill G, Hobza P, de Vries MS: Guanine–aspartic acid interactions probed with IR–UV resonance spectroscopy. Phys. Chem. Chem. Phys., 12(14), 3597-3605, 2010. (DOI)
Dallas P, Tuček J, Jančík D, Kolář M, Panáček A, Zbořil R: Magnetically Controllable Silver Nanocomposite with Multifunctional Phosphotriazine Matrix and High Antimicrobial Activity. Adv. Funct. Mater., 20(14), 2347-2354, 2010. (DOI)
Dallas P, Zbořil R, Bourlinos AB, Jančík D, Niarchos D, Panáček A, Petridis D: Cornet-Like Phosphotriazine/Diamine Polymers as Reductant and Matrix for the Synthesis of Silver Nanocomposites with Antimicrobial Activity. Macromol. Mater. Eng., 295(2), 108–114, 2010. (DOI)
Ditzler MA, Otyepka M, Šponer J, Walter NG: Molecular Dynamics and Quantum Mechanics of RNA: Conformational and Chemical Change We Can Believe In. Acc. Chem. Res., 43(1), 40-47, 2010. (DOI)
Dvořáková-Holá K, Matušková A, Kubala M, Otyepka M, Kučera T, Večeř J, Heřman P, Parkhomenko N, Kutejova E, Janata J: Glycine-Rich Loop of Mitochondrial Processing Peptidase alpha-Subunit Is Responsible for Substrate Recognition by a Mechanism Analogous to Mitochondrial Receptor Tom20. J. Mol. Biol., 396(5), 1197-1210, 2010. (DOI)
Fanfrlík J, Bronowska AK, Řezáč J, Přenosil O, Konvalinka J, Hobza P: A Reliable Docking/Scoring Scheme Based on the Semiempirical Quantum Mechanical PM6-DH2 Method Accurately Covering Dispersion and H-Bonding: HIV-1 Protease with 22 Ligands. J. Phys. Chem. B, 114(39), 12666-12678, 2010. (DOI)
Florová P, Sklenovský P, Banáš P, Otyepka M: Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact. J. Chem. Theory Comput., 6(11), 3569-3579, 2010. (DOI)
Gráfová L, Pitoňák M, Řezáč J, Hobza P: Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set. J. Chem. Theory Comput., 6(8), 2365-2376, 2010. (DOI)
Gregor Č, Hermanek M, Jančík D, Pechoušek J, Filip J, Hrbáč J, Zbořil R: The Effect of Surface Area and Crystal Structure on the Catalytic Efficiency of Iron(III) Oxide Nanoparticles in Hydrogen Peroxide Decomposition. Eur. J. Inorg. Chem., 2010(16), 2343-2351, 2010. (DOI)
Hermankova P, Hermanek M, Zbořil R: Thermal Decomposition of Ferric Oxalate Tetrahydrate in Oxidative and Inert Atmospheres: The Role of Ferrous Oxalate as an Intermediate. Eur. J. Inorg. Chem., 2010(7), 1110-1118, 2010. (DOI)
Jakubec P, Halouzka V, Skopalová J, Hrbáč J: Electrode Modified with Cobalt Cyclohexylbutyrate for the Determination of Low Molecular Weight Thiol Group Bearing Compounds Using Catalytic Stripping Voltammetry. Electroanalysis, 22(3), 345-350, 2010. (DOI)
Kalbáčová M, Brož A, Kong J, Kalbáč M: Graphene substrates promote adherence of human osteoblasts and mesenchymal stromal cells. Carbon, 48(15), 4323-4329, 2010. (DOI)
Kohout T, Kosterov A, Haloda J, Týcová P, Zbořil R: Low-temperature magnetic properties of iron-bearing sulfides and their contribution to magnetism of cometary bodies. Icarus, 208(2), 955-962, 2010. (DOI)
Kolář M, Berka K, Jurečka P, Hobza P: On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes. ChemPhysChem, 11(11), 2399-2408, 2010. (DOI)
Korth M, Pitoňák M, Řezáč J, Hobza P: A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods. J. Chem. Theory Comput., 6(1), 344-352, 2010. (DOI)
Marková I, Kluchová K, Zbořil R, Mašláň M, Herman M: Small bowel imaging - still a radiologic approach? Biomed. Pap., 154(2), 123-132, 2010. (DOI)
Mládek A, Šponer JE, Jurečka P, Banáš P, Otyepka M, Svozil D, Šponer J: Conformational Energies of DNA Sugar−Phosphate Backbone: Reference QM Calculations and a Comparison with Density Functional Theory and Molecular Mechanics. J. Chem. Theory Comput., 6(12), 3817-3835, 2010. (DOI)
Mlýnský V, Banáš P, Hollas D, Réblová K, Walter NG, Šponer J, Otyepka M: Extensive Molecular Dynamics Simulations Showing That Canonical G8 and Protonated A38H + Forms Are Most Consistent with Crystal Structures of Hairpin Ribozyme. J. Phys. Chem. B, 114(19), 6642-6652, 2010. (DOI)
Morgado CA, Jurečka P, Svozil D, Hobza P, Šponer J: Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions. Phys. Chem. Chem. Phys., 12(14), 3522-3534, 2010. (DOI)
Nachtigallová D, Zelený T, Ruckenbauer M, Müller T, Barbatti M, Hobza P, Lischka H: Does Stacking Restrain the Photodynamics of Individual Nucleobases? J. Am. Chem. Soc., 132(24), 8261-8263, 2010. (DOI)
Oleksy K, Karlický F, Kalus R: Structures and energetics of helium cluster cations: Equilibrium geometries revisited through the genetic algorithm approach. J. Chem. Phys., 133(16), 164314, 2010. (DOI)
Paliková I, Vostálová J, Zdařilová A, Svobodová A, Kosina P, Vecera R, Stejskal D, Prosková J, Hrbáč J, Bednář P, Maier V, Černochová D, Šimánek V, Ulrichová J: Long-Term Effects of Three Commercial Cranberry Products on the Antioxidative Status in Rats: A Pilot Study. J. Agric. Food. Chem., 58(3), 1672-1678, 2010. (DOI)
Pinkas J, Reichlová V, Serafimidisová A, Moravec Z, Zbořil R, Jančík D, Bezdička P: Sonochemical Synthesis of Amorphous Yttrium Iron Oxides Embedded in Acetate Matrix and their Controlled Thermal Crystallization toward Garnet (Y 3 Fe 5 O 12 ) and Perovskite (YFeO 3 ) Nanostructures. J. Phys. Chem. C, 114(32), 13557-13564, 2010. (DOI)
Pitoňák M, Neogrády P, Hobza P: Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study. Phys. Chem. Chem. Phys., 12(6), 1369-1378, 2010. (DOI)
Pitoňák M, Řezáč J, Hobza P: Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions. Phys. Chem. Chem. Phys., 12(33), 9611-9614, 2010. (DOI)
Riley KE, Pitoňák M, Černý J, Hobza P: On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···pi): WFT and DFT Calculations. J. Chem. Theory Comput., 6(1), 66-80, 2010. (DOI)
Riley KE, Pitoňák M, Jurečka P, Hobza P: Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories. Chem. Rev., 110(9), 5023-5063, 2010. (DOI)
Sivula K, Zbořil R, Le Formal F, Robert R, Weidenkaff A, Tuček J, Frydrych J, Grätzel M: Photoelectrochemical Water Splitting with Mesoporous Hematite Prepared by a Solution-Based Colloidal Approach. J. Am. Chem. Soc., 132(21), 7436-7444, 2010. (DOI)
Sklenovský P, Otyepka M: In Silico Structural and Functional Analysis of Fragments of the Ankyrin Repeat Protein p18 INK4c. J. Biomol. Struct. Dyn., 27(4), 521-539, 2010. (DOI)
Smoláková L, Grygar T, Čapek L, Schneeweiss O, Zbořil R: Speciation of Fe in Fe-modified zeolite catalysts. J. Electroanal. Chem., 647(1), 8-19, 2010. (DOI)
Soukupová J, Kvítek L, Kratochvilová M, Panáček A, Prucek R, Zbořil R: Silver Voyage from Macro - to Nanoworld. J. Chem. Educ., 87(10), 1094-1097, 2010. (DOI)
Šponer JE, Vázquez-Mayagoitia Á, Sumpter BG, Leszczynski J, Šponer J, Otyepka M, Banáš P, Fuentes-Cabrera M: Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base-Pair Analogues. Chem. Eur. J., 16(10), 3057-3065, 2010. (DOI)
Svozil D, Hobza P, Šponer J: Comparison of Intrinsic Stacking Energies of Ten Unique Dinucleotide Steps in A-RNA and B-DNA Duplexes. Can We Determine Correct Order of Stability by Quantum-Chemical Calculations? J. Phys. Chem. B, 114(2), 1191-1203, 2010. (DOI)
Trávníček Z, Herchel R, Mikulík J, Zbořil R: Copper(II) cyanido-bridged bimetallic nitroprusside-based complexes: Syntheses, X-ray structures, magnetic properties, 57Fe Mössbauer spectroscopy and thermal studies. J. Solid State Chem., 183(5), 1046-1054, 2010. (DOI)
Trávníček Z, Popa I, Čajan M, Zbořil R, Kryštof V, Mikulík J: The first iron(III) complexes with cyclin-dependent kinase inhibitors: Magnetic, spectroscopic (IR, ES+ MS, NMR, 57Fe Mössbauer), theoretical, and biological activity studies. J. Inorg. Biochem., 104(4), 405-417, 2010. (DOI)
Tuček J, Zbořil R, Namai A, Ohkoshi S: epsilon-Fe 2 O 3 : An Advanced Nanomaterial Exhibiting Giant Coercive Field, Millimeter-Wave Ferromagnetic Resonance, and Magnetoelectric Coupling. Chem. Mater., 22(24), 6483-6505, 2010. (DOI)
Tzitzios V, Basina G, Bakandritsos A, Hadjipanayis CG, Mao H, Niarchos D, Hadjipanayis GC, Tuček J, Zbořil R: Immobilization of magnetic iron oxide nanoparticles on laponite discs – an easy way to biocompatible ferrofluids and ferrogels. J. Mater. Chem., 20(26), 5418-5428, 2010. (DOI)
Zbořil R, Karlický F, Bourlinos AB, Steriotis TA, Stubos AK, Georgakilas V, Šafářová K, Jančík D, Trapalis C, Otyepka M: Graphene Fluoride: A Stable Stoichiometric Graphene Derivative and its Chemical Conversion to Graphene. Small, 6(24), 2885-2891, 2010. (DOI)
Zgarbová M, Otyepka M, Šponer J, Hobza P, Jurečka P: Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations. Phys. Chem. Chem. Phys., 12(35), 10476-10493, 2010. (DOI)
Zierkiewicz W, Michalska D, Hobza P: Adenine ribbon stabilized by Watson–Crick and Hoogsteen hydrogen Bonds: WFT and DFT study. Phys. Chem. Chem. Phys., 12(12), 2888-2894, 2010. (DOI)
2009
Banáš P, Jurečka P, Walter NG, Šponer J, Otyepka M: Theoretical studies of RNA catalysis: Hybrid QM/MM methods and their comparison with MD and QM. Methods, 49(2), 202-216, 2009. (DOI)
Belessi V, Lambropoulou D, Konstantinou I, Zbořil R, Tuček J, Jančík D, Albanis T, Petridis D: Structure and photocatalytic performance of magnetically separable titania photocatalysts for the degradation of propachlor. Appl. Catal., B, 87(3-4), 181-189, 2009. (DOI)
Belessi V, Lambropoulou D, Konstantinou I, Zbořil R, Tuček J, Jančík D, Albanis T, Petridis D: Structure and photocatalytic performance of magnetically separable titania photocatalysts for the degradation of propachlor. Appl. Catal., B, 87(3-4), 181-189, 2009. (DOI)
Berka K, Hobza P, Vondrášek J: Analysis of Energy Stabilization inside the Hydrophobic Core of Rubredoxin. ChemPhysChem, 10(3), 543-548, 2009. (DOI)
Beššeová I, Otyepka M, Réblová K, Šponer J: Dependence of A-RNA simulations on the choice of the force field and salt strength. Phys. Chem. Chem. Phys., 11(45), 10701-10711, 2009. (DOI)
Bourlinos A, Georgakilas V, Zbořil R, Bakandritsos A, Stassinopoulos A, Anglos D, Giannelis E: Pyrolytic formation and photoluminescence properties of a new layered carbonaceous material with graphite oxide-mimicking characteristics. Carbon, 47(2), 519-526, 2009. (DOI)
Bourlinos AB, Georgakilas V, Zbořil R, Steriotis TA, Stubos AK: Liquid-Phase Exfoliation of Graphite Towards Solubilized Graphenes. Small, 5(16), 1841-1845, 2009. (DOI)
Bourlinos AB, Georgakilas V, Zbořil R, Steriotis TA, Stubos AK, Trapalis C: Aqueous-phase exfoliation of graphite in the presence of polyvinylpyrrolidone for the production of water-soluble graphenes. Solid State Commun., 149(47-48), 2172-2176, 2009. (DOI)
Bourlinos AB, Steriotis TA, Zbořil R, Georgakilas V, Stubos A: Direct synthesis of carbon nanosheets by the solid-state pyrolysis of betaine. J. Mater. Sci., 44(5), 1407-1411, 2009. (DOI)
Černý J, Vondrášek J, Hobza P: Loss of Dispersion Energy Changes the Stability and Folding/Unfolding Equilibrium of the Trp-Cage Protein. J. Phys. Chem. B, 113(16), 5657-5660, 2009. (DOI)
Cesar I, Sivula K, Kay A, Zbořil R, Grätzel M: Influence of Feature Size, Film Thickness, and Silicon Doping on the Performance of Nanostructured Hematite Photoanodes for Solar Water Splitting. J. Phys. Chem. C, 113(2), 772-782, 2009. (DOI)
Grycová L, Sklenovský P, Lanský Z, Janovská M, Otyepka M, Amler E, Teisinger J, Kubala M: ATP and magnesium drive conformational changes of the Na+/K+-ATPase cytoplasmic headpiece. Biochim. Biophys. Acta, Biomembr., 1788(5), 1081-1091, 2009. (DOI)
Hrbáč J, Tur'yan YI: Parallel Electrooxidation of Carbon Material in Membrane-Electrode Assembly of Fuel Cells and Hydrogen Generator with out Liquid Electrolyte. Pol. J. Chem., 83(11), 2035-2039, 2009. (DOI)
Kabeláč M, Hobza P, Špirko V: The structure and vibrational dynamics of the pyrrole dimer. Phys. Chem. Chem. Phys., 11(20), 3885-3891, 2009. (DOI)
Kabeláč M, Hobza P, Špirko V: The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies. Phys. Chem. Chem. Phys., 11(20), 3921-3926, 2009. (DOI)
Kluchová K, Zbořil R, Tuček J, Pecová M, Zajoncová L, Safarik I, Masláň M, Markova I, Jančík D, Šebela M: Superparamagnetic maghemite nanoparticles from solid-state synthesis – Their functionalization towards peroral MRI contrast agent and magnetic carrier for trypsin immobilization. Biomaterials, 30(15), 2855-2863, 2009. (DOI)
Kubala M, Grycová L, Lansky Z, Sklenovský P, Janovská M, Otyepka M, Teisinger J: Changes in Electrostatic Surface Potential of Na+/K+-ATPase Cytoplasmic Headpiece Induced by Cytoplasmic Ligand(s) Binding. Biophys. J., 97(6), 1756-1764, 2009. (DOI)
Kvítek L, Soukupová J: Comment on ‘Preparation and antibacterial activity of Fe 3 O 4 @Ag nanoparticles’. Nanotechnology, 20(2), 028001, 2009. (DOI)
Kvítek L, Vaničková M, Panáček A, Soukupová J, Dittrich M, Valentova E, Prucek R, Bancířová M, Milde D, Zbořil R: Initial Study on the Toxicity of Silver Nanoparticles (NPs) against Paramecium caudatum. J. Phys. Chem. C, 113(11), 4296-4300, 2009. (DOI)
Machala L, Zbořil R, Sharma VK, Filip J, Jančík D, Homonnay Z: Transformation of Solid Potassium Ferrate(VI) (K 2 FeO 4 ): Mechanism and Kinetic Effect of Air Humidity. Eur. J. Inorg. Chem., 2009(8), 1060-1067, 2009. (DOI)
Maity S, Sedlák R, Hobza P, Patwari GN: Infrared–optical double resonance spectroscopic measurements and high level ab initio calculations on a binary complex between phenylacetylene and borane-trimethylamine. Understanding the role of C–H⋯pi interactions. Phys. Chem. Chem. Phys., 11(42), 9738-9743, 2009. (DOI)
Morgado CA, Jurečka P, Svozil D, Hobza P, Šponer J: Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description. J. Chem. Theory Comput., 5(6), 1524-1544, 2009. (DOI)
Otyepka M, Damborský J: Functionally relevant motions of haloalkane dehalogenases occur in the specificity-modulating cap domains. Protein Sci., 11(5), 1206-1217, 2009. (DOI)
Panáček A, Kolář M, Večeřová R, Prucek R, Soukupová J, Kryštof V, Hamal P, Zbořil R, Kvítek L: Antifungal activity of silver nanoparticles against Candida spp. Biomaterials, 30(31), 6333-6340, 2009. (DOI)
Pavlová M, Klvana M, Prokop Z, Chaloupková R, Banáš P, Otyepka M, Wade RC, Tsuda M, Nagata Y, Damborský J: Redesigning dehalogenase access tunnels as a strategy for degrading an anthropogenic substrate. Nat. Chem. Biol., 5(10), 727-733, 2009. (DOI)
Pekarová M, Králová J, Kubala L, Ciz M, Lojek A, Gregor Č, Hrbáč J: Continuous electrochemical monitoring of nitric oxide production in murine macrophage cell line RAW 264.7. Anal. Bioanal.Chem., 394(5), 1497-1504, 2009. (DOI)
Pitoňák M, Janowski T, Neogrády P, Pulay P, Hobza P: Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine−Methyl Thymine: Comparison with Lower-Cost Alternatives. J. Chem. Theory Comput., 5(7), 1761-1766, 2009. (DOI)
Prucek R, Hermanek M, Zbořil R: An effect of iron(III) oxides crystallinity on their catalytic efficiency and applicability in phenol degradation—A competition between homogeneous and heterogeneous catalysis. Appl. Catal., A, 366(2), 325-332, 2009. (DOI)
Prucek R, Kvítek L, Panáček A, Vančurová L, Soukupová J, Jančík D, Zbořil R: Polyacrylate-assisted synthesis of stable copper nanoparticles and copper(I) oxide nanocubes with high catalytic efficiency. J. Mater. Chem., 19(44), 8463-8469, 2009. (DOI)
Ran J, Hobza P: On the Nature of Bonding in Lone Pair···pi-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations. J. Chem. Theory Comput., 5(4), 1180-1185, 2009. (DOI)
Ran J, Hobza P: Nature of Bonding in Nine Planar Hydrogen-Bonded Adenine···Thymine Base Pairs. J. Phys. Chem. B, 113(9), 2933-2936, 2009. (DOI)
Řezáč J, Fanfrlík J, Salahub D, Hobza P: Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes. J. Chem. Theory Comput., 5(7), 1749-1760, 2009. (DOI)
Riley KE, Murray JS, Politzer P, Concha MC, Hobza P: Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone. J. Chem. Theory Comput., 5(1), 155-163, 2009. (DOI)
Schneeweiss O, Zbořil R, David B, Heřmánek M, Mašláň M: Solid-state synthesis of Alfa-Fe and iron carbide nanoparticles by thermal treatment of amorphous Fe2O3. Hyperfine. Interact., 189(1-3), 167-173, 2009. (DOI)
Sedlák R, Hobza P, Patwari GN: Hydrogen-Bonded Complexes of Phenylacetylene with Water, Methanol, Ammonia, and Methylamine. The Origin of Methyl Group-Induced Hydrogen Bond Switching. J. Phys. Chem. A, 113(24), 6620-6625, 2009. (DOI)
Šponer J, Zgarbová M, Jurečka P, Riley KE, Šponer JE, Hobza P: Reference Quantum Chemical Calculations on RNA Base Pairs Directly Involving the 2′-OH Group of Ribose. J. Chem. Theory Comput., 5(4), 1166-1179, 2009. (DOI)
Strnadová H, Kvítek L: Vliv pufru na tvorbu micel vybraných povrchově aktivních látek. Chem. Listy, 103, 315-319, 2009. (DOI)
Tomášková Z, Cacanyiová S, Benco A, Kristek F, Dugovicová L, Hrbáč J, Ondrias K: Lipids modulate H2S/HS− induced NO release from S-nitrosoglutathione. Biochem. Biophys. Res. Commun., 390(4), 1241-1244, 2009. (DOI)
Valdes H, Pluháčková K, Hobza P: Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic−Aromatic Side Chain Interactions in Proteins. J. Chem. Theory Comput., 5(9), 2248-2256, 2009. (DOI)
Zelený T, Hobza P, Kabeláč M: Microhydration of guanine⋯cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium. Phys. Chem. Chem. Phys., 11(18), 3430-3435, 2009. (DOI)
2008
Anzenbacher P, Anzenbacherová E, Lange R, Skopalík J, Otyepka M: Active Sites of Cytochromes P450: What are They Like?. Acta Chim. Slov., 55(1), 63-66, 2008. (DOI)
Bakandritsos A, Bouropoulos N, Zbořil R, Iliopoulos K, Boukos N, Chatzikyriakos G, Couris S: Optically Active Spherical Polyelectrolyte Brushes with a Nanocrystalline Magnetic Core. Adv. Funct. Mater., 18(11), 1694-1706, 2008. (DOI)
Banáš P, Rulíšek L, Hánošová V, Svozil D, Walter NG, Šponer J, Otyepka M: General Base Catalysis for Cleavage by the Active-Site Cytosine of the Hepatitis Delta Virus Ribozyme: QM/MM Calculations Establish Chemical Feasibility.. J. Phys. Chem. B, 112(35), 11177-11187, 2008. (DOI)
Bártová I, Koča J, Otyepka M: Regulatory phosphorylation of cyclin-dependent kinase 2: insights from molecular dynamics simulations. J. Mol. Model., 14(8), 761-768, 2008. (DOI)
Černý J, Kabeláč M, Hobza P: Double-Helical → Ladder Structural Transition in the B-DNA is Induced by a Loss of Dispersion Energy. J. Am. Chem. Soc., 130(47), 16055-16059, 2008. (DOI)
Hermanek M, Zbořil R: Polymorphous Exhibitions of Iron(III) Oxide during Isothermal Oxidative Decompositions of Iron Salts: A Key Role of the Powder Layer Thickness. Chem. Mater., 20(16), 5284-5295, 2008. (DOI)
Kvítek L, Panáček A, Soukupová J, Kolář M, Večeřová R, Prucek R, Holecová M, Zbořil R: Effect of Surfactants and Polymers on Stability and Antibacterial Activity of Silver Nanoparticles (NPs). J. Phys. Chem. C, 112(15), 5825-5834, 2008. (DOI)
Mockovčiaková A, Matik M, Orolínová Z, Hudec P, Kmecová E: Structural characteristics of modified natural zeolite. J. Porous Mater., 15(5), 559-564, 2008. (DOI)
Pavúk M, Miglierini M, Vůjtek M, Zbořil R, Mašláň M, Švec P: Surface morphology of Fe79Mo8Cu1B12 ribbons characterised by atomic force microscopy. Rev. Adv. Mater. Sci., 18(2), 164-168, 2008. (DOI)
Pitoňák M, Neogrády P, Řezáč J, Jurečka P, Urban M, Hobza P: Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations. J. Chem. Theory Comput., 4(11), 1829-1834, 2008. (DOI)
Pluháčková K, Grimme S, Hobza P: On the Importance of Electron Correlation Effects for the Intramolecular Stacking Geometry of a Bis-Thiophene Derivative. J. Phys. Chem. A, 112(48), 12469-12474, 2008. (DOI)
Řezáč J, Jurečka P, Riley KE, Černý J, Valdes H, Pluháčková K, Berka K, Řezáč T, Pitoňák M, Vondrášek J, Hobza P: Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples. Collect. Czech. Chem. Commun., 73(10), 1261-1270, 2008. (DOI)
Sklenovský P, Banáš P, Otyepka M: Two C-terminal ankyrin repeats form the minimal stable unit of the ankyrin repeat protein p18INK4c. J. Mol. Model., 14(8), 747-759, 2008. (DOI)
Skopalík J, Anzenbacher P, Otyepka M: Flexibility of Human Cytochromes P450: Molecular Dynamics Reveals Differences between CYPs 3A4, 2C9, and 2A6, which Correlate with Their Substrate Preferences. J. Phys. Chem. B, 112(27), 8165-8173, 2008. (DOI)
Soukupová J, Kvítek L, Panáček A, Nevěčná T, Zbořil R: Comprehensive study on surfactant role on silver nanoparticles (NPs) prepared via modified Tollens process. Mater. Chem. Phys., 111(1), 77-81, 2008. (DOI)
Trávníček Z, Mikulík J, Čajan M, Zbořil R, Popa I: Novel iron complexes bearing N6-substituted adenosine derivatives: Synthesis, magnetic, 57Fe Mössbauer, DFT, and in vitro cytotoxicity studies. Bioorgan. Med. Chem., 16(18), 8719-8728, 2008. (DOI)
Triantis T, Papadopoulos K, Yannakopoulou E, Dimotikali D, Hrbáč J, Zbořil R: Sensitized chemiluminescence of luminol catalyzed by colloidal dispersions of nanometer-sized ferric oxides. Chem. Eng. J., 144(3), 483-488, 2008. (DOI)
Trouillas P, Marsal P, Svobodová A, Vostálová J, Gažák R, Hrbáč J, Sedmera P, Křen V, Lazzaroni R, Duroux J, Walterová D: Mechanism of the Antioxidant Action of Silybin and 2,3-Dehydrosilybin Flavonolignans: A Joint Experimental and Theoretical Study. J. Phys. Chem. A, 112(5), 1054-1063, 2008. (DOI)
Zbořil R, Bakandritsos A, Mašláň M, Tzitzios V, Dallas P, Trapalis C, Petridis D: One-step solid state synthesis of capped gamma - Fe 2 O 3 nanocrystallites. Nanotechnology, 19(9), 095602, 2008. (DOI)
Zdařilová A, Vrublová E, Vostalová J, Klejdus B, Stejskal D, Prosková J, Kosina P, Svobodova A, Večeřa R, Hrbáč J, Černochová D, Vicar J, Ulrichová J, Šimáněk V: Natural feed additive of Macleaya cordata: Safety assessment in rats a 90-day feeding experiment. Food Chem. Toxicol., 46(12), 3721-3726, 2008. (DOI)
2007
Bartoňková H, Mašláň M, Medřík I, Jančík D, Zbořil R: Magnetically modified bentonite as a possible contrast agent in MRI of gastrointestinal tract. Chem. Pap. - Chem. Zvesti, 61(5), 413-416, 2007. (DOI)
Bártová I, Koča J, Otyepka M: Functional flexibility of human cyclin-dependent kinase-2 and its evolutionary conservation. Protein Sci., 17(1), 22-33, 2007. (DOI)
Bendová L, Jurečka P, Hobza P, Vondrášek J: Model of Peptide Bond−Aromatic Ring Interaction: Correlated Ab Initio Quantum Chemical Study. J. Phys. Chem. B, 111(33), 9975-9979, 2007. (DOI)
Bourlinos A, Bakandritsos A, Zbořil R, Karakassides M, Trapalis C: Preparation of a water-dispersible carbon–silica composite derived from a silylated molecular precursor. Carbon, 45(5), 1108-1111, 2007. (DOI)
Bourlinos A, Georgakilas V, Zbořil R, Dallas P: Preparation of a water-dispersible carbon nanotube–silica hybrid. Carbon, 45(10), 2136-2139, 2007. (DOI)
Černý J, Jurečka P, Hobza P, Valdés H: Resolution of Identity Density Functional Theory Augmented with an Empirical Dispersion Term (RI-DFT-D): A Promising Tool for Studying Isolated Small Peptides. J. Phys. Chem. A, 111(6), 1146-1154, 2007. (DOI)
Damborský J, Petřek M, Banáš P, Otyepka M: Identification of tunnels in proteins, nucleic acids, inorganic materials and molecular ensembles. Biotechnol. J., 2(1), 62-67, 2007. (DOI)
Filip J, Zbořil R, Schneeweiss O, Zeman J, Černik M, Kvapil P, Otyepka M: Environmental Applications of Chemically Pure Natural Ferrihydrite. Environ. Sci. Technol., 41(12), 4367-4374, 2007. (DOI)
Heřmánek M, Zbořil R, Medřík I, Pechoušek J, Gregor Č: Catalytic Efficiency of Iron(III) Oxides in Decomposition of Hydrogen Peroxide: Competition between the Surface Area and Crystallinity of Nanoparticles. J. Am. Chem. Soc., 129(35), 10929-10936, 2007. (DOI)
Hrbáč J, Gregor Č, Machová M, Králová J, Bystroň T, Číž M, Lojek A: Nitric oxide sensor based on carbon fiber covered with nickel porphyrin layer deposited using optimized electropolymerization procedure. Bioelectrochemistry, 71(1), 46-53, 2007. (DOI)
Hrbáč J, Halouzka V, Zbořil R, Papadopoulos K, Triantis T: Carbon Electrodes Modified by Nanoscopic Iron(III) Oxides to Assemble Chemical Sensors for the Hydrogen Peroxide Amperometric Detection. Electroanalysis, 19(17), 1850-1854, 2007. (DOI)
Hrbáč J, Zelený T, Tur’yan YI: Mechanism of the catalyzed by cysteine electroreduction of the insoluble in water cobalt(II) salt as a component of carbon paste electrode. J. Solid State Electrochem., 11(6), 841-846, 2007. (DOI)
Jirásková Y, Maryško M, Zbořil R: Magnetic and structural features of amorphous FeMo-based alloys. J. Magn. Magn. Mater., 316(2), e16-e19, 2007. (DOI)
Jurečka P, Černý J, Hobza P, Salahub DR: Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations. J. Comput. Chem., 28(2), 555-569, 2007. (DOI)
Kubař T, Jurečka P, Černý J, Řezáč J, Otyepka M, Valdés H, Hobza P: Density-Functional, Density-Functional Tight-Binding, and Wave Function Calculations on Biomolecular Systems. J. Phys. Chem. A, 111(26), 5642-5647, 2007. (DOI)
Lasovský J, Hrbáč J, Sichertová D, Bednář P: Oxidation and chemiluminescence of catechol by hydrogen peroxide in the presence of Co(II) ions and CTAB micelles. Luminescence, 22(5), 501-506, 2007. (DOI)
Lee EC, Kim D, Jurečka P, Tarakeshwar P, Hobza P, Kim KS: Understanding of Assembly Phenomena by Aromatic−Aromatic Interactions: Benzene Dimer and the Substituted Systems. J. Phys. Chem. A, 111(18), 3446-3457, 2007. (DOI)
Machala L, Zbořil R, Sharma VK, Filip J, Schneeweiss O, Homonnay Z: Mössbauer Characterization and in Situ Monitoring of Thermal Decomposition of Potassium Ferrate(VI), K 2 FeO 4 in Static Air Conditions. J. Phys. Chem. B, 111(16), 4280-4286, 2007. (DOI)
Meneni SR, Shell SM, Gao L, Jurečka P, Lee W, Šponer J, Zou Y, Chiarelli MP, Cho BP: Spectroscopic and Theoretical Insights into Sequence Effects of Aminofluorene-Induced Conformational Heterogeneity and Nucleotide Excision Repair. Biochemistry, 46(40), 11263-11278, 2007. (DOI)
Nomura K, Zbořil R, Tuček J, Kosaka W, Ohkoshi S, Felner I: Substitution effects of barium and calcium on magnetic properties of A[sub x]Sr[sub 1−x](Fe[sub 0.5]Ru[sub 0.5])O[sub 3] double perovskites (x=0.05). J. Appl. Phys., 102(1), 013907 , 2007. (DOI)
Otyepka M, Banáš P, Magistrato A, Carloni P, Damborský J: Second step of hydrolytic dehalogenation in haloalkane dehalogenase investigated by QM/MM methods. Proteins Struct. Funct. Bioinf., 70(3), 707-717, 2007. (DOI)
Otyepka M, Skopalík J, Anzenbacherová E, Anzenbacher P: What common structural features and variations of mammalian P450s are known to date?. Biochim. Biophys. Acta, Gen. Subj., 1770(3), 376-389, 2007. (DOI)
Pavuk M, Miglierini M, Vůjtek M, Mašláň M, Zbořil R, Jirásková Y: AFM and Mössbauer spectrometry investigation of the nanocrystallization process in Fe–Mo–Cu–B rapidly quenched alloy. J. Phys.: Condens. Matter, 19(21), 1-17, 2007. (DOI)
Petřek M, Košinová P, Koča J, Otyepka M: MOLE: A Voronoi Diagram-Based Explorer of Molecular Channels, Pores, and Tunnels. Structure, 15(11), 1357-1363, 2007. (DOI)
Pluháčková K, Jurečka P, Hobza P: Stabilisation energy of C 6 H 6 ⋯C 6 X 6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels. Phys. Chem. Chem. Phys., 9(6), 755-760, 2007. (DOI)
Schneeweiss O, David B, Žák T, Zbořil R, Mašláň M: Nanocrystalline Fe–Ni and Fe–Co samples prepared by powder processing. J. Magn. Magn. Mater., 310(2), e858-e860, 2007. (DOI)
Sedlák R, Jurečka P, Hobza P: Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry. J. Chem. Phys., 127(7), 075104, 2007. (DOI)
2006
Banáš P, Otyepka M, Jeřábek P, Petřek M, Damborský J: Mechanism of enhanced conversion of 1,2,3-trichloropropane by mutant haloalkane dehalogenase revealed by molecular modeling. J. Comput.-Aided Mol. Des., 20(6), 375-383, 2006. (DOI)
Barcová K, Mašláň M, Zbořil R, Filip J, Podjuklová J, Hrabovská K, Schaaf P: Phase composition of steel–enamel interfaces: Effects of chemical pre-treatment. Surf. Coat. Technol., 201(3-4), 1836-1844, 2006. (DOI)
Barcova K, Zbořil R, Mašláň M, Jirásková Y, Filip J, Lunacek J, Hrabovská K: Influence of enamel ageing on mechanical properties and phase composition of the steel–enamel system. Surf. Interface Anal., 38(4), 413-416, 2006. (DOI)
David B, Zbořil R, Mašláň M, Grygar T, Dumitrache F, Schneeweiss O: Single ferromagnetic behaviour of nanopowders with Fe3C. J. Magn. Magn. Mater., 304(2), e787-e789, 2006. (DOI)
Dobeš P, Otyepka M, Strnad M, Hobza P: Interaction Energies for the Purine Inhibitor Roscovitine with Cyclin-Dependent Kinase 2: Correlated Ab Initio Quantum-Chemical, DFT and Empirical Calculations. Chem. Eur. J., 12(16), 4297-4304, 2006. (DOI)
Filip J, Novák M, Beran A, Zbořil R: Crystal chemistry and OH defect concentrations in spodumene from different granitic pegmatites. Phys. Chem. Miner., 32(10), 733-746, 2006. (DOI)
Hermanek M, Zbořil R, Mašláň M, Machala L, Schneeweiss O: Thermal behaviour of iron(ii) oxalate dihydrate in the atmosphere of its conversion gases. J. Mater. Chem., 16(13), 1273-1280, 2006. (DOI)
Komrsková D, Lojek A, Hrbáč J, Cíž M: A comparison of chemical systems for luminometric determination of antioxidant capacity towards individual reactive oxygen species. Luminescence, 21(4), 239-244, 2006. (DOI)
Madarász J, Zbořil R, Homonnay Z, Sharma VK, Pokol G: Thermal decomposition of iron(VI) oxides, K2FeO4 and BaFeO4, in an inert atmosphere. J. Solid State Chem., 179(5), 1426-1433, 2006. (DOI)
Mal’arová M, Trávníček Z, Zbořil R, Černák J: [Co(en)3][Fe(CN)6]·H2O and [Co(en)3][Fe(CN)6]: A dehydration process investigated by single crystal X-ray analysis, thermal analysis and Mössbauer spectroscopy. Polyhedron, 25(15), 2935-2943, 2006. (DOI)
Mašláň M, Kholmetskii A, Yevdokimov V, Pechoušek J, Verich O, Zbořil R, Tsonchev R: Mössbauer spectrometer with resonant detector. Nucl. Instrum. Methods Phys. Res., Sect. B, 243(1), 241-246, 2006. (DOI)
Miglierini M, Kaňuch T, Švec P, Krenický T, Vůjtek M, Zbořil R: Magnetic microstructure of NANOPERM-type nanocrystalline alloys. Phys. Status Solidi B, 243(1), 57-64, 2006. (DOI)
Otyepka M, Bártová I, Kříž Z, Koča J: Different Mechanisms of CDK5 and CDK2 Activation as Revealed by CDK5/p25 and CDK2/Cyclin A Dynamics. J. Biol. Chem., 281(11), 7271-7281, 2006. (DOI)
Otyepka M, Sklenovský P, Horinek D, Kubař T, Hobza P: How the Stabilization of INK4 Tumor Suppressor 3D Structure Evaluated by Quantum Chemical and Molecular Mechanics Calculations Corresponds Well with Experimental Results: Interplay of Association Enthalpy, Entropy, and Solvation Effects. J. Phys. Chem. B, 110(9), 4423-4429, 2006. (DOI)
Panáček A, Kvítek L, Prucek R, Kolář M, Večeřová R, Pizúrová N, Sharma VK, Nevěčná T, Zbořil R: Silver Colloid Nanoparticles: Synthesis, Characterization, and Their Antibacterial Activity. J. Phys. Chem. B, 110(33), 16248-16253, 2006. (DOI)
Petřek M, Otyepka M, Banáš P, Košinová P, Koča J, Damborský J: CAVER: a new tool to explore routes from protein clefts, pockets and cavities. BMC Bioinf., 7(1), 316, 2006. (DOI)
Psotová J, Večeřa R, Zdařilová A, Anzenbacherová E, Kosina P, Svobodová A, Hrbáč J, Jirovský D, Stiborová M, Lichnovský V, Vičař J, Šimánek V, Ulrichová J: Safety assessment of sanguiritrin, alkaloid fraction of Macleaya cordata, in rats. Vet. Medicina, 51(4), 145-155, 2006. (DOI)
Schneeweiss O, Zbořil R, Pizurova N, Mašláň M, Petrovský E, Tuček J: Novel solid-state synthesis of alpha-Fe and Fe 3 O 4 nanoparticles embedded in a MgO matrix. Nanotechnology, 17(2), 607-616, 2006. (DOI)
Schneeweiss O, Zbořil R, Pizurova N, Mašláň M: Preparation and Properties of Iron and Iron Oxide Nanocrystals in MgO Matrix. Hyperfine Interact., 164(1-4), 35-40, 2006. (DOI)
Tuček J, Zbořil R, Petridis D: Maghemite Nanoparticles by View of Mössbauer Spectroscopy. J. Nanosci. Nanotechnol., 6(4), 926-947, 2006. (DOI)
2005
Bártová I, Otyepka M, Kříž Z, Koča J: The mechanism of inhibition of the cyclin-dependent kinase-2 as revealed by the molecular dynamics study on the complex CDK2 with the peptide substrate HHASPRK. Protein Sci., 14(2), 445-451, 2005. (DOI)
Hrbáč J, Broncová G, Matějka P, Bystroň T, Vrba J, Volf R, Vičar J: Electrochemistry of Benzophenanthridine Alkaloids. Formation and Characterization of Redox Active Films from Products of Sanguinarine and Chelerythrine Oxidation. Electroanalysis, 17(23), 2175-2181, 2005. (DOI)
Jančík D, Mašláň M, Zbořil R, Adetunji J, Nomura K: A new fast type of Mössbauer spectrometer for the rapid determination of iron-bearing minerals used in the paint industry. Czech. J. Phys., 55(7), 803-811, 2005. (DOI)
Kvítek L, Prucek R: The preparation and application of silver nanoparticles. J. Mater. Chem., 22, 2461-2473, 2005. (DOI)
Kvítek L, Prucek R, Panáček A, Novotný R, Hrbáč J, Zbořil R: The influence of complexing agent concentration on particle size in the process of SERS active silver colloid synthesis. J. Mater. Chem., 15(10), 1099-1105, 2005. (DOI)
Panáček A, Kvítek L: Colloid chemistry in laboratory practice. Chem. Listy, 99(8), 606-609, 2005. (DOI)
Smékal Z, Strnadová H, Šindelář Z, Pavlíček M, Walla J: Tetracyanonickelates(II) of Copper(II) with Bidentate, Tridentate, and Tetradentate N-Donor Ligands. Chem. Pap. - Chem. Zvesti, 59(2), 89-92, 2005. (DOI)
Svoboda J, Pelcová M, Nevěčná T, Pytela O: Kinetics and Mechanism of Acetoxymercuration and Acid-Catalysed Hydration of alpha-Alkylstyrenes. Int. J. Mol. Sci., 6(1), 30-44, 2005. (DOI)
Tuček J, Zbořil R: Zero-field and in-field Mössbauer spectroscopy as a tool for structural and magnetic characterization of maghemite (gamma-Fe2O3) nanoparticles. Czech. J. Phys., 55(7), 893-911, 2005. (DOI)
2004
Bártová I, Otyepka M, Kříž Z, Koča J: Activation and inhibition of cyclin-dependent kinase-2 by phosphorylation; a molecular dynamics study reveals the functional importance of the glycine-rich loop. Protein Sci., 13(6), 1449-1457, 2004. (DOI)
Frébortová J, Fraaije M, Galuszka P, Šebela M, Peč P, Hrbáč J, Novák O, Bilyeu K, English J, Frébort I: Catalytic reaction of cytokinin dehydrogenase: Preference for quinones as electron acceptors. Biochem. J, 380, 121-130, 2004. (DOI)
Girotti S, Ferri E, Fini F, Bolelli L, Sabatini A, Budini R, Sichertová D: Automated and manual luminescent assay of antioxidant capacity: analytical features by comparison. Talanta, 64(3), 665-670, 2004. (DOI)
Hrbáč J, Sichertová D, Bancı́řová M, Lasovský J, Papadopoulos K, Nikokavouras J: Sensitized chemiluminescence in micellar mixtures of phthalhydrazide and selected dyes. J. Photochem. Photobiol., A, 167(2-3), 169-175, 2004. (DOI)
Kopel P, Trávníček Z, Zbořil R, Marek J: Synthesis, X-ray and Mössbauer study of iron(II) complexes with trithiocyanuric acid (ttcH3). Polyhedron, 23(14), 2193-2202, 2004. (DOI)
Kříž Z, Otyepka M, Bártová I, Koča J: Analysis of CDK2 active-site hydration: A method to design new inhibitors. Proteins Struct. Funct. Bioinf., 55(2), 258-274, 2004. (DOI)
Mašláň M, Yevdokimov V, Pechoušek J, Zbořil R, Kholmetskii A: Mössbauer Spectrometer with Novel Moving System and Resonant Detection of Gamma Rays. 15-19, 2004. (DOI)
Mrkvová K, Kameníček J, Šindelář Z, Kvítek L, Mrozinski J, Nahorska M, Žák Z: Synthesis, properties and crystal structures of R[M III (bdt) 2 ] complexes (M = Ni, Co, Cu). Transition Met. Chem., 29(3), 238-244, 2004. (DOI)
Oakley AJ, Klvaňa M, Otyepka M, Nagata Y, Wilce MCJ, Damborský J: Crystal Structure of Haloalkane Dehalogenase LinB from Sphingomonas paucimobilis UT26 at 0.95 AA Resolution: Dynamics of Catalytic Residues. Biochemistry, 43(4), 870-878, 2004. (DOI)
Ördög V, Stirk WA, Lenobel R, Bancířová M, Strnad M, van Staden J, Szigeti J, Németh L: Screening microalgae for some potentially useful agricultural and pharmaceutical secondary metabolites. J. Appl. Phycol., 16(4), 309-314, 2004. (DOI)
Panáček A, Kvítek L, Klečková M: Colloid chemistry in practical problems. Chem. Listy, 98(1), 39-41, 2004. (DOI)
Psotová J, Chlopčíková Š, Miketová P, Hrbáč J, Šimánek V: Chemoprotective effect of plant phenolics against anthracycline-induced toxicity on rat cardiomyocytes. Part III. Apigenin, baicalelin, kaempherol, luteolin and quercetin. Phytother. Res., 18(7), 516-521, 2004. (DOI)
Vrba J, Hrbáč J, Ulrichová J, Modrianský M: Sanguinarine is a potent inhibitor of oxidative burst in DMSO-differentiated HL-60 cells by a non-redox mechanism. Chem. Biol. Interact., 147(1), 35-47, 2004. (DOI)
Zbořil R, Machala L, Mašláň M, Sharma V: Iron(III) Oxide Nanoparticles in the Thermally Induced Oxidative Decomposition of Prussian Blue, Fe4[Fe(CN)6]3. Cryst. Growth Des., 4(6), 1317-1325, 2004. (DOI)
Zbořil R, Mašláň M, Machala L, Walla J, Barcova K, Martinec P: Characterization and Thermal Behaviour of Garnets from Almandine—Pyrope Series at 1200°C. 403-410, 2004. (DOI)
2003
Barcová K, Mašláň M, Zbořil R, Martinec P: Mössbauer study of transformation mechanism of Fe cations in olivine after thermal treatments in air. J. Radioanal. Nucl. Chem., 255(3), 529-533, 2003. (DOI)
Bourlinos AB, Zbořil R, Petridis D: A simple route towards magnetically modified zeolites. Microporous Mesoporous Mater., 58(2), 155-162, 2003. (DOI)
Kopel P, Trávníček Z, Kvítek L, Černošek Z, Wrzeszcz G, Marek J: Synthesis and Characterization of Cu(II), Co(II) and Ni(II) Complexes of Trithiocyanuric Acid: The Structure of N , N′ -Bis(3-Aminopropyl)-1,3-Propanediamine-(Trithiocyanurato)Nickel(II). J. Coord. Chem., 56(1), 1-11, 2003. (DOI)
Moravec J, Kryštof V, Hanuš J, Havlı́ček L, Moravcová D, Fuksová K, Kuzma M, Lenobel R, Otyepka M, Strnad M: 2,6,8,9-Tetrasubstituted Purines as New CDK1 Inhibitors. Bioorg. Med. Chem. Lett., 13(18), 2993-2996, 2003. (DOI)
Otyepková E, Nevěčná T, Kulhánek J, Exner O: Ortho effect and steric inhibition of resonance: basicities of methyl-substituted acetophenonesy. J. Phys. Org. Chem., 16, 721-725, 2003. (DOI)
Pytela O, Otyepka M, Kulhánek J, Otyepková E, Nevěčná T: Correlation of Dissociation Constants of 2- and 2,6-Substituted Anilines in Water by Methods Based on the Similarity Principle and Quantum-Chemistry Calculations. J. Phys. Chem. A, 107(51), 11489-11496, 2003. (DOI)
Wiedermannová I, Otyepka M, Stýskala J, Slouka J: The synthesis of some polycyclic N-H acids with quinoxaline and [1,2,4]triazines. Arkivoc, 65-74, 2003. (DOI)
Zbořil R, Mašláň M, Barcová K, Walla J, Ferrow E, Martinec P: Thermal behaviour of pyrope at 1000 and 1100 C: mechanism of Fe2+ oxidation and decomposition model. Phys. Chem. Miner., 30(10), 620-627, 2003. (DOI)
Zbořil R, Mašláň M, Papaefthymiou V, Hadjipanayis G: Thermal decomposition of Fe-2(SO4)(3): Demonstration of Fe2O3 polymorphism. J. Radioanal. Nucl. Chem., 255(3), 413-417, 2003. (DOI)
2002
Ginsburg I, Sadovnic M, Yedgar S, Kohen R, Hrbáč J: Hemolysis of human erythrocytes by hypochlorous acid is modulated by amino acids, antioxidants, oxidants, membrane-perforating agents and by divalent metals. Free Radical Res., 36(6), 607-619, 2002. (DOI)
Otyepka M, Kříž Z, Koča J: Dynamics and Binding Modes of Free cdk2 and its Two Complexes with Inhibitors Studied by Computer Simulations. J. Biomol. Struct. Dyn., 20(2), 141-154, 2002. (DOI)
Zbořil R, Mašláň M, Barcová K, Vujtek M: Thermally Induced Solid-State Syntheses of $gamma$-Fe2O3 Nanoparticles and Their Transformation to alpha-Fe2O3 via epsilon-Fe2O3. Hyperfine Interact., 139/140(1/4), 597-606, 2002. (DOI)
Zbořil R, Mašláň M, Petridis D: Iron(III) Oxides from Thermal ProcessesSynthesis, Structural and Magnetic Properties, Mössbauer Spectroscopy Characterization, and Applications. Chem. Mater., 14(3), 969-982, 2002. (DOI)
Zbořil R, Mašláň M, Petridis D, Krausova D, Pikal P: The Role of Intermediates in the Process of Red Ferric Pigment Manufacture from FeSO4⋅7H2O. Hyperfine Interact., 139/140(1/4), 437-445, 2002. (DOI)
2001
Barcová K, Mašláň M, Zbořil R, Martinec P, Kula P: Thermal decomposition of almandine garnet: Mössbauer study. Czech. J. Phys., 51(7), 749-754, 2001. (DOI)
Kopel P, Trávníček Z, Kvítek L: Coordination compounds of nickel with trithiocyanuric acid. Part IV. Structure of [Ni(pmdien)(ttcH)] (pmdien = N,N,N ',N ',N ''-pentamethyldiethylenetriamine, ttcH(3) = trithiocyanuric acid). Transition Met. Chem., 26(3), 282-286, 2001. (DOI)
Maloň M, Trávnı́ček Z, Maryško M, Zbořil R, Mašláň M, Marek J, Doležal K, Rolčı́k J, Kryštof V, Strnad M: Metal complexes as anticancer agents 2. Iron(III) and copper(II) bio-active complexes with N6-benzylaminopurine derivatives. Inorg. Chim. Acta, 323(1-2), 119-129, 2001. (DOI)
Pytela O, Kulhánek J, Jirásková E, Nevěčná T: Construction of Interconnected Acidity Functions Based on ortho Substituted Anilines and N-Methylanilines as Indicators. Collect. Czech. Chem. Commun., 66(11), 1638-1658, 2001. (DOI)
Zbořil R, Mašláň M, Krausová D: Mechanism of solid-state oxidation of FeSO4 center dot h3O: model of simultaneous reactions. Czech. J. Phys., 51(7), 719-726, 2001. (DOI)
2000
Hrbáč J, Kohen R: Biological redox activity: Its importance, methods for its quantification and implication for health and disease. Drug Dev. Res., 50, 516-527, 2000. (DOI)
Kohen R, Vellaichamy E, Hrbáč J, Gati I, Tirosh O: Quantification of the overall REACTIVE OXYGEN SPECIES scavenging capacity of biological fluids and tissues. Free Radical Biol. Med., 28(6), 871-879, 2000. (DOI)
Machala V, Trávníček Z, Šindelář Z, Kvítek L, Marek J: Nitrogen-donor base adducts of bis(O,O′-di-isoamyldithiophosphato)nickel(II). Transition Met. Chem., 25(6), 715-719, 2000. (DOI)
Otyepka M, Kryštof V, Havlíček L, Siglerová V, Strnad M, Koča J: Docking-Based Development of Purine-like Inhibitors of Cyclin-Dependent Kinase-2. J. Med. Chem., 43(13), 2506-2513, 2000. (DOI)
