S. Mukherjee, D.A. Fedorov, S.A. Varganov, Modeling Spin-Crossover DynamicsAnnual Review of Physical Chemistry, 72, (2021)




A. Zavaleta, A.O. Lykhin, J.H.S.K. Monteiro, S. Uchida, T.W. Bell, A. de Bettencourt-Dias, S.A. Varganov, and J.Gallucci, Full Visible Spectrum and White Light Emission with a Single, Input- Tunable Organic Fluorophore, J. Am. Chem. Soc. 142, 20306-20312 (2020) 


A.J. Pohlman, D.S. Kaliakin, S.A. Varganov, S.M. Casey, Spin controlled surface chemistry: alkyl desorption from Si(100)-2×1 by nonadiabatic hydrogen elimination, Phys. Chem. Chem. Phys. 22, 16641-16647 (2020)


A.O. Lykhin, S.A. Varganov, Intersystem Crossing in Tunneling Regime: T1→S0 Relaxation in ThiophosgenePhys. Chem. Chem. Phys. 22, 5500-5508 (2020)


M.A. Gerasimova, F.N. Tomilin, E.Yu. Malyar, S.A.Varganov, D.G. Fedorov, S.G. Ovchinnikov, E.A. Slyusareva, Fluorescence and Photoinduced Proton Transfer in the Protolytic Forms of Fluorescein: Experimental and Computational StudyDyes and Pigments 173, 107851 (2020)




S. Upadhyay, U. Dargyte, V. D. Dergachev, R. P. Prater, S. A. Varganov, T. V. Tscherbul, D. Patterson, J. D.  Weinstein, Spin coherence and optical properties of alkali-metal atoms in solid parahydrogen, (Editor’s SuggestionPhys. Rev. A, 100, 063419 (2019)


A. Ullah, J. Cerdá, J.J. Baldoví, S.A. Varganov, J. Aragó, A. Gaita-Ariño, In Silico Molecular Engineering of Dysprosocenium-Based Complexes to Decouple Spin Energy Levels from Molecular Vibrations, J. Phys. Chem. Lett. 10, 7678-7683 (2019)


D.S. Kaliakin, D.G. Fedorov, Y. Alexeev, S.A. Varganov, Locating Minimum Energy Crossings of Different Spin States Using the Fragment Molecular Orbital Method, (Featured on the CoverJ. Chem. Theory Comput. 15, 6074-6084 (2019)


S. Upadhyay, U. Dargyte, R.P. Prater, V.D. Dergachev, S.A. Varganov, T.V. Tscherbul, D. Patterson, J. D. Weinstein, Enhanced spin coherence of rubidium atoms in solid parahydrogenPhys. Rev. B 100, 024106 (2019)


A.O. Lykhin, S. Ahmadvand, S. A. Varganov, Electronic Transitions Responsible for C60+ Diffuse Interstellar Bands, J. Phys. Chem. Lett. 10, 115-120 (2019)




D.A. Fedorov, A.O. Lykhin, S.A. Varganov, Predicting Intersystem Crossing Rates with AIMS-DFT Molecular Dynamics, J. Phys. Chem. A 122, 3480-3488 (2018)


J.A. Rankin, R.C. Mauban, M. Fellner, B. Desguin, J. McCracken, J. Hu, S.A. Varganov, R.P. Hausinger, Lactate Racemase Nickel-Pincer Cofactor Operates by a Proton-Coupled Hydride Transfer Mechanism, Biochemistry, 57, 3244–3251 (2018)




D.A. Fedorov, D.K. Barnes, S.A. Varganov, Ab initio calculations of spectroscopic constants and vibrational state lifetimes of diatomic alkali-alkaline-earth cations, J. Chem. Phys. 147, 124304 (2017)


W. Yang, G. Longhi, S. Abbate, A. Lucotti, M. Tommasini, C. Villani, V.J. Catalano, A.O. Lykhin, S.A. Varganov, W.A. Chalifoux, Chiral Peropyrene: Synthesis, Structure, and Properties, J. Am. Chem. Soc. 139, 13102-13109 (2017)          




G.E. dePolo, D.S. Kaliakin, S.A. Varganov, Spin-Forbidden Transitions Between Electronic States in the Active Site of Rubredoxin, J. Phys. Chem. A 120, 8691–8698 (2016)


D.A. Fedorov, S.R. Pruitt, K. Keipert, M.S. Gordon, S.A. Varganov, Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B1 and 1A1 States of GeH2, J. Phys. Chem. A 120, 2911-2919 (2016)


B.G. Levine, S.A. Varganov, Special Issue on Excited States in Complex Systems, Int. J. Quantum Chem. 116, 737-738 (2016)


A.O. Lykhin, D.S. Kaliakin, G.E. dePolo, A.A. Kuzubov, S.A. Varganov, Nonadiabatic Transition State Theory: Application to Intersystem Crossings in the Active Sites of Metal-Sulfur Proteins, (Featured on the Cover) Int. J. Quantum Chem. 116, 750-761 (2016)           




D.S. Kaliakin, R.R. Zaari, S.A. Varganov, 3D Printed Potential and Free Energy Surfaces for Teaching Fundamental Concepts in Physical Chemistry, J. Chem. Ed. 92, 2106-2112 (2015) 


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 1A1States 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 19, 838-844 (2015)                     




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)



Before Faculty Appointment


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)


S.A. Varganov, R.M. Olson, M.S. Gordon, G. Mills, H. Metiu, Reply to a comment: oxygen adsorption on Au clusters by W.T. Wallace, A.J. Leavitt, and R.J. Whetten, Chem. Phys. Lett. 368, 778-779 (2003)


S.A. Varganov, P.V. Avramov, S.G. Ovchinnikov, M.S. Gordon, A study of the isomers of C36 fullerine using single and multireference MP2 perturbation theory, Chem. Phys. Lett. 362, 380-386 (2002)


A. Kuzubov, P. V. Avramov, S. G. Ovchinnikov, S. A. Varganov, F. N. Tomilin, Theoretical Study of the Toroidal Forms of Carbon and Related Endohedral Complexes with Lithium, Physics of the Solid State 43, 1982-1988 (2001)


A.A. Kuzubov, P.V. Avramov, S.G. Ovchinnikov, S.A. Varganov, F.N. Tomilin, Electronic and Atomic Structures of the Isomers of Endohedral and Exohedral Fullerene Complexes with Two Lithium Atoms, Physics of the Solid State 43, 1794-1799 (2001)


A.A. Kuzubov, P.V. Avramov, A.A. Zakharov, S.G. Ovchinnikov, S.A. Varganov, F.N. Tomilin, Electronic structure of electron-doped fullerenes, Russian Journal of Inorganic Chemistry, 46, 403-408, (2001) in English; [Zhurnal Neorganicheskoi Khimii, 46, 467-473 (2001) in Russian]


F.N. Tomilin, P.V. Avramov, S.A. Varganov, A.A. Kuzubov, and S.G. Ovchinnikov, Possible Scheme of Synthesis-Assembling of Fullerenes, Physics of the Solid State 43, 973-981 (2001)


S.A. Varganov, P.V. Avramov, S.G. Ovchinnikov, Ab initio calculations of the endo- and exohedral complexes of fullerene C60 with Zn atoms, Journal of Structural Chemistry 41, 687-691 (2000)


P.V. Avramov, S.A. Varganov, S.G. Ovchinnicov, Atomic-Core Dynamics and the Electronic Structure of Some Endo- and Exohedral Complexes of Fullerenes with Light Elements, Physics of the Solid State, 42, 2168-2175 (2000)


S.A. Varganov, P.V. Avramov, S.G. Ovchinnikov, Ab initio Calculations of Endo- and Exohedral C60 Fullerene Complexes with Li+ Ion and the Edohedral C60Fullerene Complex with Li2 Dimer, Physics of the Solid State, 42, 378-382 (2000)


V.E. Taraban’ko, S.A. Varganov, D.V. Petukhov, P.V. Avramov, N.M. Ivanchenko, Study of the acidity of radical intermediates of lignin oxidation by quantum-chemical methods, Khimiya Rastitel’nogo Syr’ya , issue 3, 99-106 (1998) in Russian