Zdenek Futera - Related publications

2019- University of South Bohemia 
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Qin X, Vegge T, Hansen HA. CO activation at Au(110)-water interfaces: An ab initio molecular dynamics study. The Journal of Chemical Physics. 155: 134703. PMID 34624986 DOI: 10.1063/5.0066196   
2021 Pooventhiran T, Marondedze EF, Govender PP, Bhattacharyya U, Rao DJ, Aazam ES, Kuthanapillil JM, E TJ, Thomas R. Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics. Journal of Molecular Modeling. 27: 276. PMID 34480634 DOI: 10.1007/s00894-021-04885-z   
2021 Khan IM, Islam M, Shakya S, Alam N, Imtiaz S, Islam MR. Synthesis, spectroscopic characterization, antimicrobial activity, molecular docking and DFT studies of proton transfer (H-bonded) complex of 8-aminoquinoline (donor) with chloranilic acid (acceptor). Journal of Biomolecular Structure & Dynamics. 1-15. PMID 34473009 DOI: 10.1080/07391102.2021.1969280   
2021 Sarala S, Geetha SK, Muthu S, Irfan A. Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives. Journal of Molecular Modeling. 27: 266. PMID 34453612 DOI: 10.1007/s00894-021-04877-z   
2021 Yousefi R, Lynch GC, Galbraith M, Pettitt BM. Contributions of higher-order proximal distribution functions to solvent structure around proteins. The Journal of Chemical Physics. 155: 104110. PMID 34525817 DOI: 10.1063/5.0062580   
2021 Barragán A, Robles R, Lorente N, Vitali L. Power discontinuity and shift of the energy onset of a molecular de-bromination reaction induced by hot-electron tunneling. Nanoscale. PMID 34494638 DOI: 10.1039/d1nr04229g   
2021 Carrillo-Bohórquez O, Valdés Á, Prosmiti R. Encapsulation of a Water Molecule inside C Fullerene: The Impact of Confinement on Quantum Features. Journal of Chemical Theory and Computation. PMID 34420292 DOI: 10.1021/acs.jctc.1c00662   
2021 Khan SN, Miliordos E. Electronic Structure of RhO, Its Ammoniated Complexes (NH)RhO, and Mechanistic Exploration of CH Activation by Them. Inorganic Chemistry. PMID 34637614 DOI: 10.1021/acs.inorgchem.1c01447   
2021 Chen Z, Yang J. Nucleus-electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization. The Journal of Chemical Physics. 155: 104111. PMID 34525813 DOI: 10.1063/5.0056773   
2021 Tsigoias S, Papanikolaou M, Kabanos T, Kalampounias AG. Structure and dynamics of aqueous Norspermidine solutions: An in-situ ultrasonic relaxation spectroscopic study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 34544061 DOI: 10.1088/1361-648X/ac2863   
2021 Fertig AA, Brennessel WW, McKone JR, Matson EM. Concerted Multiproton-Multielectron Transfer for the Reduction of O to HO with a Polyoxovanadate Cluster. Journal of the American Chemical Society. PMID 34528799 DOI: 10.1021/jacs.1c07076   
2021 Orabi EA, Öztürk TN, Bernhardt N, Faraldo-Gómez JD. Corrections in the CHARMM36 Parametrization of Chloride Interactions with Proteins, Lipids, and Alkali Cations, and Extension to Other Halide Anions. Journal of Chemical Theory and Computation. PMID 34516741 DOI: 10.1021/acs.jctc.1c00550   
2021 Zhou S, Zhang Y, Cheng LT, Li B. Prediction of multiple dry-wet transition pathways with a mesoscale variational approach. The Journal of Chemical Physics. 155: 124110. PMID 34598586 DOI: 10.1063/5.0061773   
2021 Box CL, Zhang Y, Yin R, Jiang B, Maurer RJ. Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal Surfaces. Jacs Au. 1: 164-173. PMID 34467282 DOI: 10.1021/jacsau.0c00066   
2021 König G, Ries B, Hünenberger PH, Riniker S. Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling. Journal of Chemical Theory and Computation. PMID 34476947 DOI: 10.1021/acs.jctc.1c00418   
2021 Narvaez WA, Schwartz BJ. Simulations of Poorly and Well Equilibrated (CHCN) Cluster Anions: Assigning Experimental Photoelectron Peaks to Surface-Bound Electrons and Solvated Monomer and Dimer Anions. The Journal of Physical Chemistry. A. PMID 34432443 DOI: 10.1021/acs.jpca.1c05855   
2021 Dong X, Ding C, Zhang Q, Chen M, Zhao L, Zhou M, Frenking G. Covalent Bonding Between Be and CO in BeOCO with a Surprisingly High Antisymmetric OCO Stretching Vibration. Journal of the American Chemical Society. PMID 34449204 DOI: 10.1021/jacs.1c06407   
2021 Lemke KH. Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car-parrinello molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 23: 18990-18998. PMID 34612437 DOI: 10.1039/d1cp02524d   
2021 Sorour MI, Kistler KA, Marcus AH, Matsika S. Accurate Modeling of Excitonic Coupling in Cyanine Dye Cy3. The Journal of Physical Chemistry. A. PMID 34494437 DOI: 10.1021/acs.jpca.1c05556   
2021 Zahid S, Rasool A, Shehzad RA, Bhatti IA, Iqbal J. Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications. Journal of Molecular Modeling. 27: 237. PMID 34363112 DOI: 10.1007/s00894-021-04867-1   
2021 Shen H, Zhang Y, Wang G, Ji W, Xue X, Zhang W. Janus PtXO (X = S, Se) monolayers: the visible light driven water splitting photocatalysts with high carrier mobilities. Physical Chemistry Chemical Physics : Pccp. PMID 34553718 DOI: 10.1039/d1cp02526k   
2021 Kennedy IR, Hodzic M. Partitioning Entropy with Action Mechanics: Predicting Chemical Reaction Rates and Gaseous Equilibria of Reactions of Hydrogen from Molecular Properties. Entropy (Basel, Switzerland). 23. PMID 34441196 DOI: 10.3390/e23081056   
2021 Yang XH, Cuesta A, Cheng J. The energetics of electron and proton transfer to CO in aqueous solution. Physical Chemistry Chemical Physics : Pccp. 23: 22035-22044. PMID 34570137 DOI: 10.1039/d1cp02824c   
2021 Cotter LF, Rimgard BP, Parada GA, Mayer JM, Hammarström L. Solvent and Temperature Effects on Photoinduced Proton-Coupled Electron Transfer in the Marcus Inverted Region. The Journal of Physical Chemistry. A. PMID 34432465 DOI: 10.1021/acs.jpca.1c05764   
2021 Pan J, Fang Q, Xia Q, Hu A, Sun F, Zhang W, Yu Y, Zhuang G, Jiang J, Wang J. Dual effect of the coordination field and sulphuric acid on the properties of a single-atom catalyst in the electrosynthesis of HO. Physical Chemistry Chemical Physics : Pccp. PMID 34545864 DOI: 10.1039/d1cp03189a   
2021 Sharma B, Tran VA, Pongratz T, Galazzo L, Zhurko I, Bordignon E, Kast SM, Neese F, Marx D. A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. Journal of Chemical Theory and Computation. PMID 34516119 DOI: 10.1021/acs.jctc.1c00582   
2021 Moreno-Fuquen R, Arango-Daraviña K, Kennedy AR. Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of N-(2-methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia. Acta Crystallographica. Section C, Structural Chemistry. 77: 621-632. PMID 34607985 DOI: 10.1107/S2053229621009487   
2021 Wang F, Sun X, Zan J, Li M, Liu Y, Chen J. Terahertz spectra and weak intermolecular interactions of nucleosides or nucleoside drugs. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 265: 120344. PMID 34481145 DOI: 10.1016/j.saa.2021.120344   
2021 Abyar F, Novak I. Electronic structure analysis of riboflavin: OVGF and EOM-CCSD study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 264: 120268. PMID 34450573 DOI: 10.1016/j.saa.2021.120268   
2021 Carter-Fenk K, Lao KU, Herbert JM. Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory. Accounts of Chemical Research. PMID 34550669 DOI: 10.1021/acs.accounts.1c00387   
2021 Jamdagni P, Pandey R, Tankeshwar K. First principles study of Janus WSeTe monolayer and its application in photocatalytic water splitting. Nanotechnology. PMID 34614482 DOI: 10.1088/1361-6528/ac2d46   
2021 Li C, Voth GA. Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface. Journal of Chemical Theory and Computation. PMID 34468142 DOI: 10.1021/acs.jctc.1c00609   
2021 Smith BA, Vogiatzis KD. σ-Donation and π-Backdonation Effects in Dative Bonds of Main-Group Elements. The Journal of Physical Chemistry. A. PMID 34477393 DOI: 10.1021/acs.jpca.1c05956   
2021 Alves E, Franco MP, Pilling S, Machado FBC, Spada RFK. The influence of the environment in chemical reactivity: the HCOOH formation from the HO + CO reaction. Journal of Molecular Modeling. 27: 264. PMID 34435261 DOI: 10.1007/s00894-021-04872-4   
2021 Cui M, Cui K, Liu X, Chen X, Chen Y, Guo Z. Roles of alkali metal dopants and surface defects on polymeric carbon nitride in photocatalytic peroxymonosulfate activation towards water decontamination. Journal of Hazardous Materials. 424: 127292. PMID 34583168 DOI: 10.1016/j.jhazmat.2021.127292   
2021 Young TA, Johnston-Wood T, Deringer VL, Duarte F. A transferable active-learning strategy for reactive molecular force fields. Chemical Science. 12: 10944-10955. PMID 34476072 DOI: 10.1039/d1sc01825f   
2021 Pandey N, Mehata MS, Pant S, Tewari N. Structural, Electronic and NLO Properties of 6-aminoquinoline: A DFT/TD-DFT Study. Journal of Fluorescence. PMID 34427839 DOI: 10.1007/s10895-021-02788-z   
2021 Zhang D, Duan R. Understanding the avidin-biotin binding based on polarized protein-specific charge. Physical Chemistry Chemical Physics : Pccp. 23: 21951-21958. PMID 34569577 DOI: 10.1039/d1cp02752b   
2021 Atsango AO, Tuckerman ME, Markland TE. Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using Molecular Dynamics. The Journal of Physical Chemistry Letters. 8749-8756. PMID 34478302 DOI: 10.1021/acs.jpclett.1c02266   
2021 Förster A, Visscher L. Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules. Frontiers in Chemistry. 9: 736591. PMID 34540804 DOI: 10.3389/fchem.2021.736591   
2021 Sun WJ, Ji HQ, Li LX, Zhang HY, Wang ZK, He JH, Lu JM. Built-in Electric Field Triggered Interfacial Accumulation Effect for Efficient Nitrate Removal at Ultra-Low Concentration and Electroreduction to Ammonia. Angewandte Chemie (International Ed. in English). PMID 34431192 DOI: 10.1002/anie.202109785   
2021 Hwang D, Schlenker CW. Photochemistry of carbon nitrides and heptazine derivatives. Chemical Communications (Cambridge, England). 57: 9330-9353. PMID 34528956 DOI: 10.1039/d1cc02745j   
2021 Lin K, TomHon P, Lehmkuhl S, Laasner R, Theis T, Blum V. Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34549869 DOI: 10.1002/cphc.202100204   
2021 Pan M, Lu Y, Lu S, Yu B, Wei J, Liu Y, Jin Z. The Dual Role of Bridging Phenylene in an Extended Bipyridine System for High-Voltage and Stable Two-Electron Storage in Redox Flow Batteries. Acs Applied Materials & Interfaces. PMID 34496562 DOI: 10.1021/acsami.1c09019   
2021 Wang H, Guan Q, Wang X. Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer. Journal of Molecular Modeling. 27: 289. PMID 34536143 DOI: 10.1007/s00894-021-04900-3   
2021 Lacombe L, Maitra NT. Minimizing the Time-Dependent Density Functional Error in Ehrenfest Dynamics. The Journal of Physical Chemistry Letters. 8554-8559. PMID 34464148 DOI: 10.1021/acs.jpclett.1c02020   
2021 González D, Macaya L, Vöhringer-Martinez E. Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems. Journal of Chemical Information and Modeling. PMID 34464129 DOI: 10.1021/acs.jcim.1c00655   
2021 Stein A, Rolf D, Lotze C, Feldmann S, Gerbert D, Günther B, Jeindl A, Cartus JJ, Hofmann OT, Gade LH, Franke KJ, Tegeder P. Electronic Properties of Tetraazaperopyrene Derivatives on Au(111): Energy-Level Alignment and Interfacial Band Formation. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 125: 19969-19979. PMID 34557263 DOI: 10.1021/acs.jpcc.1c04217   
2021 Akhtar P, Caspy I, Nowakowski PJ, Malavath T, Nelson N, Tan HS, Lambrev PH. Two-Dimensional Electronic Spectroscopy of a Minimal Photosystem I Complex Reveals the Rate of Primary Charge Separation. Journal of the American Chemical Society. PMID 34472838 DOI: 10.1021/jacs.1c05010   
2021 Zhou S, Wang Y, Gao J. Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations. Jacs Au. 1: 233-244. PMID 34467287 DOI: 10.1021/jacsau.0c00110