Vyboishchikov S.F. "Predicting solvation free energies using electronegativity-equalization atomic charges and a dense neural network: a generalized-Born approach." Journal of Chemical Theory and Computation 19 (2023): 8340-8350. Vyboishchikov S.F. "Dense neural network for calculating solvation free energies from electronegativity-equalization atomic charges." Journal of Chemical Information and Modeling 63 (2023): 6283-6292. Baradzenka A.G., Vyboishchikov S.F., Pilkington M., Nikonov G. "Base-stabilized phosphinidene oxide, imide and sulfide." Chemistry-A European Journal 29 (2023): e202301842-. Baradzenka A.G.,, Vyboishchikov S.F., Pilkington M., Dmitrienko A., Nikonov G.I. "The insertion of EII and EIV chlorides (E=Si, Ge) into the Si−Si bond of disilylene." Chemistry-A European Journal 28 (2022): e202202799-e202202799. Vyboishchikov S.F. "A quick solvation energy estimator based on electronegativity equalization." Journal of Computational Chemistry 44 (2022): 307-318. Vyboishchikov S.F., Voityuk A.A "Solvation free energies for aqueous and non-aqueous solutions computed using PM7 atomic charges." Journal of Chemical Information and Modeling 61 (2021): 4544-4553. Sergei F. Vyboishchikov, Alexander A. Voityuk "Fast non-iterative calculation of solvation energies for water and non-aqueous solvents." Journal of Computational Chemistry 42 (2021): 1184-1194. Alexander A. Voityuk; Sergei F. Vyboishchikov "Fast and accurate calculation of hydration energies of molecules and ions." Physical Chemistry Chemical Physics 22 (2020): 14591-14598. Aishabibi Kassymbek; Sergei F. Vyboishchikov; Bulat M. Gabidullin; Denis Spasyuk; Melanie Pilkington; Georgii I. Nikonov "Sequential Oxidation and C−H Bond Activation at a Gallium(I) Center." Angewandte Chemie International Edition 58 (2019): 18102-18107. Alexander A. Voityuk; Sergei F. Vyboishchikov "A simple COSMO-based method for calculation of hydration energies of neutral molecules." Physical Chemistry Chemical Physics 21 (2019): 18706-18713. Sergei F. Vyboishchikov; Alexander A. Voityuk "Iterative Atomic Charge Partitioning of Valence Electron Density." Journal of Computational Chemistry 40 (2019): 875-884. Voityuk A.A., Stasyuk A.J., Vyboishchikov S.F. "A simple model for calculating atomic charges in molecules." Physical Chemistry Chemical Physics (2018): -. Vyboishchikov, S.F. "A simple local Correlation Energy functional for spherically Confined Atoms from ab initio correlation energy density." ChemPhysChem 18 (2017): 3478-3484. Chu T.; Vyboishchikov S.F.; Gabidullin B.M.; Nikonov G.I "Oxidative Cleavage of the C=N bond on Al(I)." Journal of the American Chemical Society 139 (2017): 8804-8807. Chu, T.; Vyboishchikov, S.F.; Gabidullin B.M.; Nikonov, G.I. "Unusual reactions of NacNacAl with Urea and Phosphine Oxides." Inorganic Chemistry 56 (2017): 5993-5997. Vyboishchikov, S.F. "Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms." Journal of Computational Chemistry 37 (2016): 2677-2686. Chu, Terry ; Vyboishchikov, Sergei F. ; Gabidullin, Bulat ; Nikonov, Georgii I. "Oxidative Cleavage of C=S and P=S Bonds at an Al(I) Center: Preparation of Terminally Bound Aluminum Sulfides." Angewandte Chemie International Edition 55 (2016): 13306-13311. Vyboishchikov, S.F. "Modeling exact exchange potential in spherically confined atoms." Journal of Computational Chemistry 36 (2015): 2037-2043. Nikonov G.I., Vyboishchikov S.F., Shirobokov O.G., Simionescu R. "Serendipitous metal catalyzed H-H/Si-H exchange." European Journal of Inorganic Chemistry 2014 (2014): 2896-2901. Horbatenko Y., Vyboishchikov S.F. "Dynamic Behavior of Hydrogen in Transition Metal Bis(silyl) Hydride Complexes." Organometallics 32 (2013): 514-526. Horbatenko Y., Vyboishchikov S.F. "Si···H interligand interactions in cobalt(V) and iridium(V) bis(silyl)bis(hydride) complexes." ChemPlusChem 78 (2013): 1073-1081. Nikonov G.I., Vyboishchikov S.F., Shirobokov O.G. "Facile activation of H-H and Si-H bonds by boranes." Journal of the American Chemical Society 134 (2012): 5488-5491. Krishtal A., Vyboishchikov S.F., van Alsenoy Ch. "A Hirshfeld partitioning of the MP2 correlation energy: method and its application to the benzene dimers." Journal of Chemical Theory and Computation 7 (2011): 2049-2058. Horbatenko Y., Vyboishchikov S.F. "Hydrogen motion in proton sponge cations: a theoretical study ." ChemPhysChem 12 (2011): 1118-1129. Matito E.; Cioslowski J.; Vyboishchikov S.F. "Properties of harmonium atoms from FCI calculations: calibration and benchmarks for the ground state of the two-electron species." Physical Chemistry Chemical Physics 12 (2010): 6712-6716. Besora M.; Vyboishchikov S.F.; Lledós A.; Maseras F.; Carmona E.; Poveda M.L. "The mechanism for hydride-assisted rearrangement from ethylidene to ethylene in iridium cationic complexes." Organometallics 29 (2010): 2040-2045. Gutsulyak D.V.; Vyboishchikov S.F.; Nikonov G.I. "Cationic silane σ-complexes of ruthenium with relevance to catalysis." Journal of the American Chemical Society 132 (2010): 5950-5951. Tussupbayev, S.; Vyboishchikov, S. F. "Computational study of C-C coupling on diruthenium bis(vinyl) ethylene pi-complex." Organometallics 28 (2009): 3029-3039. Tussupbayev, S.; Nikonov, G.; Vyboishchikov, S. "Dynamics of Si-H-Si bridges in agostically stabilized silylium ions." Journal of Physical Chemistry A 113 (2009): 1199-1209. Tussupbayev, S.; Vyboishchikov, S. "Computational study of the C-H bond activation in ethylene on binuclear ruthenium complex." Organometallics 27 (2008): 3681-3692. Gutsulyak, D.; Kuzmina, L.; Howard, J.; Vyboishchikov, S.; Nikonov, G. "Cp(Pri2MeP)FeH2SiR3: Nonclassical Iron Silyl Dihydride." Journal of the American Chemical Society 130 (2008): 3732-3733. Vyboishchikov, S.; Krapp, A.; Frenking, G. "Two Complementary molecular energy decomposition schemes: the Mayer and Ziegler-Rauk methods in compariso." Journal of Chemical Physics 129 (2008): 144111-. Vyboishchikov, S. "Partitioning of atomization energy ." International Journal of Quantum Chemistry 108 (2008): 708-718. Tussupbayev, S.; Vyboishchikov, S. "DFT Study of Hydride Exchange in a Binuclear Ruthenium Complex." Organometallics 26 (2007): 56-64. Vyboishchikov, S.; Salvador, P. "Ab initio energy partitioning at the correlated level." Chemical Physics Letters 430 (2006): 204-209. Vyboishchikov, S.; Nikonov, G.I. "Unique {H(SiR3)2},(H2SiR3), H(HSiR3) and (H2)SiR3 ligand sets supported by the Cp(L)Fe platform (L = CO, PR3)." Chemistry-A European Journal 12 (2006): 8518-8533. Osipov, A.L; Vyboishchikov, S.; Dorogov, K.Y.; Kuzmina, L.G.; Howard, J.A.K.; Lemenovskii, D.A.; Nikonov, G.I. "Cp*(Pri3P)Ru(Cl)(&h.2-HSiClMe2): the first complex with simultaneous Si–H and RuCl···SiCl interligand interactions." Chemical Communications (2005): 3349-3351. Vyboishchikov,S. "Gas-Phase Reactions of V2O5+ and V2O6+ Ions with CH3CF3 Studied by Density Functional Theory." Journal of Molecular Structure-Theochem 723 (2005): 53-61. Vyboishchikov, S; Thiel, W. "Ring Closing Olefin Metathesis on Ruthenium Carbene Complexes: Model DFT Study of Stereochemistry." Chemistry-A European Journal 11 (2005): 3921-3935. Vyboishchikov, S. ; Salvador, P. ; Duran, M. "Density functional energy decomposition into one- and two-atom contributions." Journal of Chemical Physics 122 (2005): 244110-244123. Khoroshun, D.V.; Inagaki, A.; Suzuki, H.; Vyboishchikov, S.F.; Musaev, D.G.; Morokuma, K. "Versatile and cooperative reactivity of a triruthenium polyhydride cluster. A computational study." Journal of the American Chemical Society 125 (2003): 9910-9911. Vyboishchikov, S.; Bühl, M.; Thiel, W. "Mechanism of olefin metathesis with catalysis by ruthenium carbene complexes: Density functional studies on model systems." Chemistry-A European Journal 8 (2002): 3962-3975. Nikonov, G.I.; Vyboishchikov, S.F.; Kuzmina, L.G.; Howard, J.A.K. "Serendipitous synthesis and structures of Cp2Nb(H)[(SiMe2)2(m-NR)]." Chemical Communications (2002): 568-569. Nikonov, G.I.; Vyboishchikov, S.F.; Kuzmina, L.G.; Howard, J.A.K. "Serendipitous synthesis and structures of Cp2Nb(H)[(SiMe2)2(?-NR)]." Chemical Communications (2002): 568-569. Vyboishchikov, S.F.; Musaev, D.G.; Froese, R.J.D.; Morokuma, K. "Density functional studies of ethylene polymerization catalyzed by zirconium non cyclopentadienyl complex, L2ZrCH3+. Effects of ligands and bulky substituents." Organometallics 20 (2001): 309-. Vyboishchikov, S.F.; Musaev, D.G.; Froese, R.J.D.; Morokuma, K. "Density functional studies of ethylene polymerization catalyzed by zirconium non-cyclopentadienyl complex, L2ZrCH3+. Effects of ligands and bulky substituents." Organometallics 20 (2001): 309-309. Vyboishchikov, S.F. "(V2O5)n clusters (n = 1-12) compared to V2O5 crystal: DFT calculations." Journal of Physical Chemistry A 105 (2001): 8588-8588. Vyboishchikov, S.F.; Sauer, J. "Gas-phase vanadium oxide anions: structure and detachment energies from density functional calculations." Journal of Physical Chemistry A 104 (2000): 10913-10913. Nikonov, G.I.; Kuzmina, L.G.; Vyboishchikov, S.F.; Lemenovskii, D.A.; Howard, J.A.K. "Niobocene Silyl Hydride Complexes with Nonclassical Interligand Hypervalent Interactions." Chemistry-A European Journal 5 (1999): 2947-2964. Sergei Vyboishchikov "The Lewis Basicity of Nitrido Complexes. Theoretical Investigation of the Structure and Bonding of Cl2(PH3)3ReN–X (X = BH3, BCl3, BBr3, AlH3, AlCl3, AlBr3, GaH3, GaCl3, GaBr3, O, S, Se, Te)”." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 102 (1999): 300-308. Vyboishchikov S.F.; Frenking G. "The Lewis Basicity of Nitrido Complexes. Theoretical Investigation of the Structure and Bonding of Cl2(PH3)3ReN-X (X = BH3, BCl3, BBr3, AlH3, AlCl3, AlBr3, GaH3, GaCl3, GaBr3, O, S, Se, Te)." Theoretica Chimica Acta (1999): 300-308. Vyboishchikov, S.F.; Frenking, G. "Structure and Bonding of Low-Valent (Fischer Type) and High Valent (Schrock Type) Transition Metal Carbene Complexes." Chemistry-A European Journal 4 (1998): 1428-1438. Vyboishchikov, Sergei "Transition Metal Coordinated Al(X)L2 and Ga(X)L2 Fragments." Journal of the American Chemical Society 120 (1998): 1237-1248. Vyboishchikov, Sergei "Topological Analysis of the Electron Density Distribution Taken from a Pseudopotential Calculation." Journal of Computational Chemistry 18 (1997): 416-429. Vyboishchikov, Sergei "Se2NBr3, Se2NCl5, Se2NCl6-: New Nitride Halides of Selenium(III) and Selenium(IV)." Chemistry-A European Journal 2 (1996): 1373-1378. Ehlers A.W., Dapprich S., Vyboishchikov S.F., Frenking G. "Structure and Bonding of the Transition-Metal Carbonyl Complexes M(CO)5L (M=Cr, Mo, W) and M(CO)3L (M=Ni, Pd, Pt/ L=CO, SiO, CS, N2, NO+, CN-, NC-, HCCH, CCH2, CH2, CF2, H2)." Organometallics 15 (1996): 105-117. Vyboishchikov, Sergei "S(NPMe3)42+ - The First Structure Determination of a Dication of Hexavalent Sulfur." Angewandte Chemie International Edition 34 (1995): 1362-1363. Sergei Vyboishchikov "Topological Properties of Electron Density in the H–+H2CO Reaction System." Journal of Molecular Structure-Theochem (1994): 161-167.
Frenking, G.; Solà, M.; Vyboishchikov, S. "Chemical Bonding in Transition Metal Carbene Complexes." Journal of Organometallic Chemistry 690 (2005): 6178-6204.