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Zdenek Futera - Publications

Affiliations: 
2019- University of South Bohemia 
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44 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Kontkanen OV, Biriukov D, Futera Z. Applicability of perturbed matrix method for charge transfer studies at bio/metallic interfaces: a case of azurin. Physical Chemistry Chemical Physics : Pccp. 25: 12479-12489. PMID 37097130 DOI: 10.1039/d3cp00197k  0.749
2023 Futera Z, Wu X, Blumberger J. Tunneling-to-Hopping Transition in Multiheme Cytochrome Bioelectronic Junctions. The Journal of Physical Chemistry Letters. 14: 445-452. PMID 36622944 DOI: 10.1021/acs.jpclett.2c03361  0.667
2022 Kontkanen OV, Biriukov D, Futera Z. Reorganization free energy of copper proteins in solution, in vacuum, and on metal surfaces. The Journal of Chemical Physics. 156: 175101. PMID 35525644 DOI: 10.1063/5.0085141  0.751
2022 Jiang X, Futera Z, Ali ME, Gajdos F, von Rudorff GF, Carof A, Breuer M, Blumberger J. Correction to "Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC". Journal of the American Chemical Society. 144: 7010-7012. PMID 35389222 DOI: 10.1021/jacs.2c02709  0.543
2022 Wu H, Ghaani MR, Futera Z, English NJ. Effects of Externally Applied Electric Fields on the Manipulation of Solvated-Chignolin Folding: Static- versus Alternating-Field Dichotomy at Play. The Journal of Physical Chemistry. B. 126: 376-386. PMID 35001614 DOI: 10.1021/acs.jpcb.1c06857  0.509
2021 Ziogos OG, Kubas A, Futera Z, Xie W, Elstner M, Blumberger J. HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations. The Journal of Chemical Physics. 155: 234115. PMID 34937363 DOI: 10.1063/5.0076010  0.743
2021 Futera Z, English NJ. Dielectric properties of ice VII under the influence of time-alternating external electric fields. Physical Chemistry Chemical Physics : Pccp. PMID 34698743 DOI: 10.1039/d1cp04165g  0.504
2021 Futera Z, English NJ. Water Breakup at FeO-Hematite/Water Interfaces: Influence of External Electric Fields from Nonequilibrium Molecular Dynamics. The Journal of Physical Chemistry Letters. 6818-6826. PMID 34270253 DOI: 10.1021/acs.jpclett.1c01479  0.531
2020 Futera Z, Ide I, Kayser B, Garg K, Jiang X, van Wonderen JH, Butt JN, Ishii H, Pecht I, Sheves M, Cahen D, Blumberger J. Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins. The Journal of Physical Chemistry Letters. 9766-9774. PMID 33142062 DOI: 10.1021/acs.jpclett.0c02686  0.588
2020 Futera Z, Tse JS, English NJ. Possibility of realizing superionic ice VII in external electric fields of planetary bodies. Science Advances. 6: eaaz2915. PMID 32494738 DOI: 10.1126/Sciadv.Aaz2915  0.518
2020 Futera Z, Jiang X, Blumberger J. Ergodicity Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited II. The Journal of Physical Chemistry. B. PMID 32223243 DOI: 10.1021/acs.jpcb.0c01414  0.59
2019 Jiang X, Futera Z, Blumberger J. Ergodicity-Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited. The Journal of Physical Chemistry. B. PMID 31405279 DOI: 10.1021/Acs.Jpcb.9B05253  0.65
2019 Jiang X, Burger B, Gajdos F, Bortolotti C, Futera Z, Breuer M, Blumberger J. Kinetics of trifurcated electron flow in the decaheme bacterial proteins MtrC and MtrF. Proceedings of the National Academy of Sciences of the United States of America. 116: 3425-3430. PMID 30755526 DOI: 10.1073/Pnas.1818003116  0.618
2019 Futera Z, Blumberger J. Adsorption of Amino Acids on Gold: Assessing the Accuracy of the GolP-CHARMM Force Field and Parametrization of Au-S Bonds. Journal of Chemical Theory and Computation. 15: 613-624. PMID 30540462 DOI: 10.1021/Acs.Jctc.8B00992  0.619
2018 Futera Z, English NJ. Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study. The Journal of Chemical Physics. 148: 204505. PMID 29865844 DOI: 10.1063/1.5022175  0.58
2018 Burnham CJ, Futera Z, English NJ. Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics. The Journal of Chemical Physics. 148: 102323. PMID 29544277 DOI: 10.1063/1.4999909  0.585
2017 Jiang X, Futera Z, Ali ME, Gajdos F, von Rudorff GF, Carof A, Breuer M, Blumberger J. Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC. Journal of the American Chemical Society. PMID 29119787 DOI: 10.1021/Jacs.7B08831  0.632
2017 Futera Z, English NJ. Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics. The Journal of Chemical Physics. 147: 031102. PMID 28734301 DOI: 10.1063/1.4994694  0.577
2017 Nandi PK, Burnham CJ, Futera Z, English NJ. Ice-Amorphization of Supercooled Water Nanodroplets in No Man’s Land Egyptian Computer Science Journal. 1: 187-196. DOI: 10.1021/Acsearthspacechem.7B00011  0.544
2017 Futera Z, Blumberger J. Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach Journal of Physical Chemistry C. 121: 19677-19689. DOI: 10.1021/Acs.Jpcc.7B06566  0.628
2017 Futera Z, English NJ. Exploring Rutile (110) and Anatase (101) TiO2 Water Interfaces by Reactive Force-Field Simulations Journal of Physical Chemistry C. 121: 6701-6711. DOI: 10.1021/Acs.Jpcc.6B12803  0.581
2017 Futera Z, Celli M, Rosso Ld, Burnham CJ, Ulivi L, English NJ. Vibrational Modes of Hydrogen Hydrates: A First-Principles Molecular Dynamics and Raman Spectra Study Journal of Physical Chemistry C. 121: 3690-3696. DOI: 10.1021/Acs.Jpcc.6B11029  0.546
2017 Futera Z, Yong X, Pan Y, Tse JS, English NJ. Corrigendum to ;Formation and properties of water from quartz and hydrogen at high pressure and temperature; [Earth Planet. Sci. Lett. 461 (2017) 54-60] Earth and Planetary Science Letters. 471: 199-199. DOI: 10.1016/J.Epsl.2017.05.004  0.52
2017 Futera Z, Yong X, Pan Y, Tse JS, English NJ. Formation and properties of water from quartz and hydrogen at high pressure and temperature Earth and Planetary Science Letters. 461: 54-60. DOI: 10.1016/J.Epsl.2016.12.031  0.555
2016 Callsen M, Sodeyama K, Futera Z, Tateyama Y, Hamada I. The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics. The Journal of Physical Chemistry. B. PMID 27997213 DOI: 10.1021/Acs.Jpcb.6B09203  0.586
2016 Burnham CJ, Futera Z, English NJ. Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects. Physical Chemistry Chemical Physics : Pccp. PMID 27921106 DOI: 10.1039/C6Cp06531G  0.571
2016 Futera Z, English NJ. Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces. The Journal of Chemical Physics. 145: 204706. PMID 27908112 DOI: 10.1063/1.4967520  0.566
2016 Nandi PK, Futera Z, English NJ. Perturbation of hydration layer in solvated proteins by external electric and electromagnetic fields: Insights from non-equilibrium molecular dynamics. The Journal of Chemical Physics. 145: 205101. PMID 27908109 DOI: 10.1063/1.4967774  0.577
2016 Nandi PK, English NJ, Futera Z, Benedetto A. Hydrogen-bond dynamics at the bio-water interface in hydrated proteins: a molecular-dynamics study. Physical Chemistry Chemical Physics : Pccp. PMID 27905589 DOI: 10.1039/C6Cp05601F  0.582
2016 Šebesta F, Sláma V, Melcr J, Futera Z, Burda JV. Estimation of Transition-Metal Empirical Parameters for Molecular Mechanical Force Fields. Journal of Chemical Theory and Computation. 12: 3681-8. PMID 27337427 DOI: 10.1021/Acs.Jctc.6B00416  0.746
2016 Scheers J, Lidberg D, Sodeyama K, Futera Z, Tateyama Y. Life of superoxide in aprotic Li-O2 battery electrolytes: simulated solvent and counter-ion effects. Physical Chemistry Chemical Physics : Pccp. PMID 26947132 DOI: 10.1039/C5Cp08056H  0.605
2016 Futera Z, English NJ. Electric-Field Effects on Adsorbed-Water Structural and Dynamical Properties at Rutile- and Anatase-TiO2 Surfaces Journal of Physical Chemistry C. 120: 19612. DOI: 10.1021/Acs.Jpcc.6B01907  0.574
2015 Ushirogata K, Sodeyama K, Futera Z, Tateyama Y, Okuno Y. Near-shore aggregation mechanism of electrolyte decomposition products to explain solid electrolyte interphase formation Journal of the Electrochemical Society. 162: A2670-A2678. DOI: 10.1149/2.0301514Jes  0.562
2014 Futera Z, Sodeyama K, Burda JV, Einaga Y, Tateyama Y. A double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solution. Physical Chemistry Chemical Physics : Pccp. 16: 19530-9. PMID 25103398 DOI: 10.1039/C4Cp02307B  0.724
2014 Futera Z, Burda JV. Reaction mechanism of Ru(II) piano-stool complexes: umbrella sampling QM/MM MD study. Journal of Computational Chemistry. 35: 1446-56. PMID 24865949 DOI: 10.1002/Jcc.23639  0.587
2014 Labuta J, Futera Z, Ishihara S, Kou?ilová H, Tateyama Y, Ariga K, Hill JP. Chiral guest binding as a probe of macrocycle dynamics and tautomerism in a conjugated tetrapyrrole. Journal of the American Chemical Society. 136: 2112-8. PMID 24422518 DOI: 10.1021/Ja4124175  0.602
2014 Futera Z, Watanabe T, Einaga Y, Tateyama Y. First Principles Calculation Study on Surfaces and Water Interfaces of Boron-Doped Diamond Journal of Physical Chemistry C. 118: 22040-22052. DOI: 10.1021/Jp506046M  0.615
2013 Burda JV, Futera Z, Chval Z. Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study. Journal of Molecular Modeling. 19: 5245-55. PMID 24126826 DOI: 10.1007/S00894-013-1994-6  0.609
2013 Labuta J, Ishihara S, Å ikorský T, Futera Z, Shundo A, Hanyková L, Burda JV, Ariga K, Hill JP. NMR spectroscopic detection of chirality and enantiopurity in referenced systems without formation of diastereomers. Nature Communications. 4: 2188. PMID 23864041 DOI: 10.1038/Ncomms3188  0.558
2012 Futera Z, Platts JA, Burda JV. Binding of piano-stool Ru(II) complexes to DNA; QM/MM study Journal of Computational Chemistry. 33: 2092-2101. PMID 22707416 DOI: 10.1002/Jcc.23045  0.621
2011 Li J, Futera Z, Li H, Tateyama Y, Higuchi M. Conjugation of organic-metallic hybrid polymers and calf-thymus DNA. Physical Chemistry Chemical Physics : Pccp. 13: 4839-41. PMID 21327286 DOI: 10.1039/C0Cp02037K  0.562
2011 Chval Z, Futera Z, Burda JV. Comparison of hydration reactions for "piano-stool" RAPTA-B and [Ru(η6-arene)(en)Cl]+ complexes: density functional theory computational study. The Journal of Chemical Physics. 134: 024520. PMID 21241133 DOI: 10.1063/1.3515534  0.617
2011 Futera Z, Koval T, Leszczynski J, Gu J, Mitoraj M, Srebro M, Burda JV. Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study. The Journal of Physical Chemistry. A. 115: 784-94. PMID 21229993 DOI: 10.1021/Jp104726S  0.623
2009 Futera Z, Klenko J, Sponer JE, Sponer J, Burda JV. Interactions of the "piano-stool" [ruthenium(II) (eta6-arene)(en)CL]+ complexes with water and nucleobases; ab initio and DFT study. Journal of Computational Chemistry. 30: 1758-70. PMID 19090568 DOI: 10.1002/Jcc.21179  0.605
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