[46] Futera, Z., English, N. J.: Water Breakup at Fe2O3 - Hematite/Water Interfaces: Influence of External Electric Fields from Nonequilibrium Ab Initio Molecular Dynamics. J. Phys. Chem. Lett. 12, 6818-6826, 2021.

[45] Kartha, K. K., Takai, A., Futera, Z., Labuta, J., Takeuchi, M. Dynamics of Meso-Chiral Interconversion in a Butterfly-Shape Overcrowded Alkene Rotor Tunable by Solvent Properties. Angew. Chem. Int. Ed. 60, 2-8, 2021.

[44] Mrkyvkova, N., Cernescu, A., Futera, Z., Nebojsa, A., Dubroka, A., Sojkova, M., Hulman, M., Majkova, E., Jergel, M., Siffalovic, P., Schreiber, F. Nanoimaging of Orientational Defects in Semiconducting Organic Films. J. Phys. Chem. C 125, 9229-9235, 2021.

[43] Futera, Z.: Amino-Acid Interactions with the Au(111) Surface: Adsorption, Band Alignment, and Interfacial Electronic Coupling. Phys. Chem. Chem. Phys. 23, 10257-10266, 2021.

[42] Biriukov, D., Futera, Z.: Adsorption of Amino Acids at the Gold/Aqueous Interface: Effect of an External Electric Field. J. Phys. Chem. C 125, 7856-7867, 2021. 


[41] Burnham, Ch. J., Futera, Z., Bacic, Z., English, N. J.: Hydrogen Intramolecular Stretch Redshift in the Electrostatic Environment of Type II Clathrate Hydrates from Schrodinger Equation Treatment. Appl. Sci. 10, 8504, 2020.

[40] Futera, Z., Ide, I., Kayser, B., Garg, K. Jiang, X., van Wonderen, J. H., Butt, J. N. ,Ishii, H., Pecht, I., Sheves, M., Cahen, D., Blumberger, J.: Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins. J. Phys. Chem. Lett. 11, 9766-9774, 2020.

[39] Futera, Z., Tse, J. S., English, N. J.: Possibility of Realizing Superionic Ice VII in External Electric Fields of Planetary Bodies. Sci. Adv. 6, eaaz2915, 2020.

[38] Futera, Z., Jiang, X., Blumberger, J.: Ergodicity-Breaking in Thermal Biological Electron Transfer? Cytochrome c Revisited II. J. Phys. Chem. B 124, 3336-3342, 2020.


[37] Jiang, X., Futera, Z., Blumberger, J.: Ergodicity-Breaking in Thermal Biological Electron Transfer? Cytochrome c Revisited. J. Phys. Chem. B 123, 7588-7598, 2019.

[36] Payne, D. T., Webre, W. A., Matsushita, Y., Zhu, N., Futera, Z., Labuta, J., Jevasuwan, W., Fukata, N., Fossey, J. S., D'Souza, F., Ariga, K., Schmitt, W., Hill, J. P.: Multimodal Switching of a Redox-Active Macrocycle. Nat. Commun. 10, 1007, 2019.

[35] Jiang, X., Burger, B., Gajdos, F., Bortolotti, C. A., Futera, Z., Breuer, M., Blumberger, J.: Kinetics of Trifurcated Electron Flow in the Deca-Heme Bacterial Proteins MtrC and MtrF. Proc. Natl. Acad. Sci. U.S.A. 116, 3435-3430, 2019.

[34] 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. J. Chem. Theory Comput. 15, 613-624, 2019.


[33] Garg, K., Ghosh, M., Eliash, T., van Wonderen, J. H., Butt, J. N., Shi, L., Jiang, X., Futera, Z., Blumberger, J., Pecht, I., Sheves, M., Cahen, D.: Direct Evidence for Heme-Assisted Solid-State Electronic Conduction in Multi-Heme c-Type Cytochromes. Chem. Sci. 9, 7304-7310, 2018.

[32] Stefani, D., Perrin, M., Gutierrez-Cerron, C., Aragones, A. C., Labra-Munoz, J., Carrasco, R. D. C., Matsushita, Y., Futera, Z., Labuta, J., Ngo, T. H., Ariga, K., Diez-Perez, I., van der Zant, H. S., Dulic, D., Hill, J. P.: Mechanical Tuning of Through Molecule Conductance in a Conjugated Calix[4]pyrrole. ChemistrySelect 3, 1-7, 2018.

[31] Futera, Z., English, N. J.: Pressure Dependence of Structural Properties of Ice VII: An Ab Initio Molecular Dynamics. J. Chem. Phys. 148, 204505, 2018.

[30] Ishihara, S, Labuta, J., Futera, Z., Mori, S., Sato, H., Ariga, K., Hill, J. P.: NMR Spectroscopic Determination of Enantiomeric Excess Using Small Prochiral Molecules. J. Phys. Chem. B 122, 5114-5120, 2018.

[29] Burnham, Ch. J., Futera, Z., English, N. J.: Study of Hydrogen-Molecule Guests in Type II Clathrate Hydrates Using a Force-Matched Potential Model Parametrised from Ab Initio Molecular Dynamics. J. Chem. Phys. 148, 102323, 2018.


[28] Jiang, X., Futera, Z., Ali, E., Gajdos, F., von Rudorff, G. F., Breuer, M., Blumberger, J.: Cysteine Linkages Accelerate Electron Flow Through Tetra-Heme Protein STC. J. Am. Chem. Soc. 139, 17237-17240, 2017.

[27] Futera, Z., Blumberger, J.: Electronic Couplings for Charge Transfer Across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projection Operator-Based Diabatization Approach. J. Phys. Chem. C 121, 19677-19689, 2017.

[26] Futera, Z., English, N. J.: Influence of External Static and Alternating Electric Fields on Water from Long-Time Non-Equilibrium Ab Initio Molecular Dynamics. J. Chem. Phys. 147, 031102, 2017. 

[25] Nandi, P., Burnham, Ch. J., Futera, Z., English, N. J.: Ice-Amorphisation of Supercooled Water Nano-Droplets in No Man's Land. ACS Earth Space Chem. 1, 187-196, 2017.

[24] Futera, Z., English, N. J.: Eploring Rutile (110) and Anatase (101) TiO2 Water Interfaces by Reactive Force Field Simulations. J. Phys. Chem. C 121, 6701-6711, 2017.

[23] Futera, Z., Celli, M., del Rosso, L., Burnham, Ch. J., Ulivi, L., English, N. J.: Vibrational Modes of Hydrogen Hydrates: An Ab-Initio Molecular-Dynamics and Raman-Spectra Study. J. Phys. Chem. C 121, 3690-3696, 2017.

[22] Calsen, 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. J. Phys. Chem. B 121, 180-188, 2017.

[21] Futera, Z., Yong, X., Pan, Y., Tse, J. S., English, N. J.: Formation and Properties of Water from Quartz and Hydrogen at High Pressure and Temperature. Earth Planet. Sci. Lett. 461, 54-60, 2017.

[20] Burnham, Ch. J., Futera, Z., English, N. J.: Quantum and Classical Inter-Cage Hopping of Hydrogen Molecules in Clathrate Hydrate: Temperature and Cage-Occupation Effects. Phys. Chem. Chem. Phys. 19, 717-728, 2017.

[19] Nandi, P., English, N. J., Futera, Z., Benedetto, A.: Hydrogen-Bond Dynamics at the Bio-Water Interface in Hydrated Proteins: A Molecular-Dynamics Study. Phys. Chem. Chem. Phys. 19, 318-329, 2017.


[18] Nandi, P., Futera, Z., English, N. J.: Perturbation of Hydration Layer in Solvated Proteins by External Electric and Electromagnetic Fields: Insights from Non-Equilibrium Molecular Dynamics. J. Chem. Phys. 145, 205101, 2016.

[17] Futera, Z., English, N. J.: Oscillating Electric-Field Effects on Adsorbed-Water at Rutile- and Anatase-TiO2 Surfaces. J. Chem. Phys. 145, 204706, 2016.

[16] Futera, Z., English, N. J.: Electric-Field Effects on Adsorbed-Water Structural and Dynamical Properties of Rutile- and Anatase-TiO2 Surfaces. J. Phys. Chem. C 120, 19603-19612, 2016.

[15] Šebesta, F., Sláma, V., Melcr, J., Futera, Z., Burda, J. V.: Estimation of Transition-Metal Empirical Parameters for Molecular Mechanical Force Fields. J. Chem. Theory Comput. 12, 3681-3688, 2016.

[14] Scheers, J., Lidberg, D., Sodeyama, K., Futera, Z., Tateyama, Y.: Life of Superoxide in Aprotic Li-O2 Battery Electrolyte: Simulated Solvent and Counter-Ion Effects. Phys. Chem. Chem. Phys. 18, 9961-9968, 2016.


[13] Chakraborty, C., Pandey, R. K., Hossain, D. Md., Futera, Z., Moriyama, S., Higuchi, M.: Platinum(II)-Based Metallo-Supramolecular Polymer with Controlled Unidirectional Dipoles for Tunable Rectification. Appl. Mater. Interface 7, 19034-19042, 2015.

[12] Ushirogata, K., Sodeyama, K., Futera, Z., Tateyama, Y., Okuno, Y.: Near-Shore Aggregation Mechanism of Electrolyte-Decomposition Products to Explain Solid Electrolyte Inter Phase Formation in Lithium-Ion Battery. J. Elchem. Soc. 162, A2670-A2678, 2015.


[11] Futera, Z., Watanabe, T., Einaga, Y., Tateyama, Y.: First Principles Calculation Study on Surface and Water Interfaces of Boron-Doped Diamond. J. Phys. Chem. C 118, 22040-22052, 2014.

[10] Futera, Z., Sodeyama, K., Burda, J. V., Einaga, Y. Tateyama, Y.: A Double-QM/MM Method for Investigating Donor-Acceptor Electron-Transfer Reactions in Solution. Phys. Chem. Chem. Phys. 16, 19530-19539, 2014.

[9] Futera, Z., Burda, J. V.: Reaction Mechanism of Ru(II) Piano-Stool Complexes: Umbrella Sampling QM/MM MD Study. J. Comput. Chem. 35, 1446-1456, 2014.

[8] Labuta, J., Futera, Z., Ishihara, S., Kouřilová, H., Tateyama, Y., Ariga, K., Hill, J. P.: Chiral Guest Binding as a Probe of Macrocycle Dynamics and Tautomerism in a Conjugated Tetrapyrrole. J. Am. Chem. Soc. 136, 2112-2118, 2014.


[7] Burda, J. V., 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. J. Mol. Model. 19, 5245-5255, 2013.

[6] Labuta, J., Ishihara, S., Šikorský, T., Futera, Z., Shundo, A., Hanyková, L., Burda, J. V., Ariga, K., Hill, J. P.: NMR Spectroscopic Detection of Chirality and Enantiopurity in Referenced Systems Without Formation of Diastereomers. Nat. Commun. 4, 2188, 2013. https://doi: 10.1038/ncomms3188


[5] Futera, Z., Platts, J. A., Burda, J. V.: Binding of Piano-Stool Ru(II) Complexes to DNA; QM/MM Study. J. Comput. Chem. 33, 2092-2101, 2012.


[4] Li, J., Futera, Z., Li, H., Tateyama, Y., Higuchi, M.: Conjugation of Organic-Metallic Hybrid Polymers and Calf-Thymus DNA. Phys. Chem. Chem. Phys. 13, 4839-4841, 2011.

[3] Futera, Z., Koval, T., Leszczynski, J., Gu, J., Mitoraj, M., Srebro, M., Burda, J. V.: Exploring a Reaction Mechanism for Acetato Ligand Replacement in Paddlewheel Tetrakisacetatodirhodium(II,II) Complex by Ammonia: Computational Density Functional Theory Study. J. Phys. Chem. A 115, 784-794, 2011.

[2] Chval, Z., Futera, Z., Burda, J. V.: Comparison of Hydration Reactions for "Piano-Stool" RAPTA-B and [Ru(II)(η6-arene)(en)Cl+] Complexes: Density Functional Theory Computational Study. J. Chem. Phys. 134, 024520, 2011.


[1] Futera, Z., Klenko, J., Šponer, J., Šponer, J. E., Burda, J. V.: Interaction of the "Piano-Stool" [Ruthenium(II)(η6-arene)(en)Cl+] Complexes With Water and Nucleobases; Ab Initio and DFT Study. J. Comput. Chem. 30, 1758-1770, 2009.