Varganov, Sergey A. - University of Nevada-Reno

个人简介

Postdoctoral Scholar (2009-2011), Stanford University (Todd J. Martinez) Postdoctoral Fellow (2006-2008), Australian National University (Peter M.W. Gill) Ph.D. (2005), Iowa State University (Mark S. Gordon) Candidate of Science (2003), Kirensky Institute of Physics (Pavel V. Avramov, Sergey G. Ovchinnikov) B.S. (1999), Siberian State Aerospace University

研究领域

Our research centers on application and development of electronic structure theory and molecular dynamics. The main areas of interest are catalytic properties of metal nanoclusters, coherent control of chemical reactions and electronic structure methods for strongly correlated electrons. Biological and bio-inspired hydrogen catalysis. Molecular hydrogen is considered to be an ideal “green” energy carrier and potential transportation fuel. However, for large scale use, a cost-effective and carbon-free method for hydrogen production and cleavage must be developed. One way to do this is to replace expensive platinum catalysts, traditionally used in fuel cells, with catalysts based on more common transition metals. In biological systems, hydrogen production and cleavage are catalyzed by the class of metalloenzymes called hydrogenases. The active sites of hydrogenases contain small iron or nickel-iron clusters. Therefore, a promising approach toward developing a low-cost transition metal catalyst would be to utilize some functional model (mimic) of hydrogenases. Theoretical methods are invaluable for giving insight into the mechanisms of these catalytic reactions. The goal of the project is to elucidate the fundamental mechanisms of catalytic hydrogen cleavage and production using high-level ab initio electronic structure and molecular dynamics methods.

近期论文

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D.S. Kaliakin, R.R. Zaari, S.A. Varganov, Effect of H2 Binding on the Nonadiabatic Transition Probability between Singlet and Triplet States of the [NiFe]-Hydrogenase Active Site, J. Phys. Chem. A 119, 1066–1073 (2015) R.R. Zaari and S.A. Varganov, Nonadiabatic Transition State Theory and Trajectory Surface Hopping Dynamics: Intersystem Crossing Between 3B1 and 1A1 States of SiH2, J. Phys. Chem. A 119, 1332-1338 (2015) P.O. Krasnov, A.A. Kuzubov, A.S. Kholtobina, S.A. Varganov, M.V. Kuzubova, Static Polarization of the Supramolecular Dyads of Fullerene C60 with Porphyrin Derivatives, J. Porphyrins Phthalocyanines (accepted) A. Gaenko, A. DeFusco, S.A. Varganov, T.J. Martinez, M.S. Gordon, Interfacing the Ab initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photo-decay of trans-Azomethane, J. Phys. Chem. A 118, 10902-10908 (2014) S. Ahmadvand, R.R. Zaari and S.A. Varganov, Spin-forbidden and Spin-allowed Cyclopropenone (c-H2C3O) Formation in Interstellar Medium, Astrophys. J. 795. 173 (2014) A.O. Lykhin, G.V. Novikova, A.A. Kuzubov, N.A. Staloverova, N.I. Sarmatova, S.A. Varganov, P.O. Krasnov, A complex of ceftriaxone with Pb(II): synthesis, characterization, and antibacterial activity study, J. Coord. Chem. 67, 2783-2794 (2014) D.A. Fedorov, A. Derevianko, S.A. Varganov, Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers, J. Chem. Phys. 140, 184315 (2014) R.L. Yson, J.L. Gilgor, B.A. Guberman, S.A. Varganov, Protein induced singlet-triplet quasidegeneracy in the active site of [NiFe]-Hydrogenase, Chem. Phys. Lett. 577, 138-141 (2013) B. Kumar, R.L. Viboh, M.C. Bonifacio, W.B. Thompson, J.C. Buttrick, B.C. Westlake, M.-S. Kim, R.W. Zoellner, S.A. Varganov, P. Mörschel, J. Teteruk, M.U. Schmidt, B.T. King, Septulene: The Heptagonal Homologue of Kekulene, Angew. Chem. Int. Ed. 51, 12795-12800 (2012) S.A. Varganov, T.J. Martinez, Variational geminal-augmented multireference self-consistent field theory: Two-electron systems, J. Chem. Phys. 132, 054103 (2010) S.A. Varganov, A.T.B. Gilbert, P.M.W. Gill, A generalized Poisson equation and short-range self-interaction energies, J. Chem. Phys. 128, 241101 (2008) S.A. Varganov, A.T.B. Gilbert, E. Deplazes, P.M.W. Gill, Resolutions of the Coulomb operator, J. Chem. Phys. 128, 201104 (2008) M.S. Gordon, K. Ruedenberg, M.W. Schmidt, L. Bytautas, T.J. Dudley, T. Nagata, R. Olson, S. Varganov, Scalable correlated electronic structure theory, Journal of Physics: Conference Series 46, 229-233 (2006) S.A. Varganov, T.J. Dudley, M.S. Gordon, Predicted IR spectra of Ti8C12 and Ti8C12+, Chem. Phys. Lett. 429, 49-51 (2006) S.A. Varganov, M.S. Gordon, Effects of strong electron correlations in Ti8C12 Met-Car, Chem. Phys. 326, 97-106 (2006) R. Olson, S. Varganov, M.S. Gordon, H. Metiu, The binding of the noble metal cations Au+ and Ag+ to propene, Chem. Phys. Lett. 412, 416-419 (2005) R.M Olson, S. Varganov, M. Gordon, H. Metiu, S. Chretien, P. Piecuch, K. Kowalski, S.A. Kucharski, M. Musial, Where does the planar-to-nonplanar turnover occur in small gold clusters? J. Am. Chem. Soc. 127, 1049-1052 (2005) J.M. Rintelman, I. Adamovic, S. Varganov, Mark S. Gordon, Multi-reference second-order perturbation theory: how size consistent is “almost size consistent”? J. Chem. Phys. 122, 044105 (2005) S.A. Varganov, R.M. Olson, M.S. Gordon, H. Metiu, A study of the reaction of molecular hydrogen with small gold clusters, J. Chem. Phys. 120, 5169-5175 (2004) S.A. Varganov, R.M. Olson, M.S. Gordon, H. Metiu, The interaction of oxygen with small gold clusters, J. Chem. Phys. 119, 2531-2537 (2003)