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Dr.  Vyboyshchikov Preobrazhenskaya, Sergey

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Àrea de coneixement
Grup de recerca
Grup de Recerca en Disseny i Modelatge de Reaccions Catalitzades per Metalls de Transició (DiMoCat)

Currículum abreujat

59. Vyboishchikov S.F., Voityuk A.A., "Solvation free energies for aqueous and non-aqueous solutions computed using PM7 atomic charges", J. Chem. Inf. Model., 2021, 61, 4544–4553.
DOI: 10.1021/acs.jcim.1c00885


58. Vyboishchikov S.F., Voityuk A.A., "Fast non-iterative calculation of solvation energies for water and non-aqueous solvents", J. Comput. Chem., 2021, 42, 1184–1194.
DOI: 10.1002/jcc.26531


57. Voityuk A.A., Vyboishchikov S.F., "Fast and accurate calculation of hydration energies of molecules and ions", Phys. Chem. Chem. Phys., 2020, 22, 14591–14598.
DOI: 10.1039/d0cp02667k


56. Kassymbek A., Vyboishchikov S. F., Gabidullin B.M., Spasyuk D., Pilkington M., Nikonov G. I. "Sequential oxidation and C–H bond activation on a Ga(I) center ", Angew. Chem. Int. Ed., 2019, 58, 18102–18107
DOI: 10.1002/anie.201913028

55. Voityuk A.A., Vyboishchikov S.F. "A simple COSMO-based method for calculation of hydration energies of neutral molecules", Phys. Chem. Chem. Phys., 2019, 21, 18706–18713
DOI: 10.1039/c9cp03010g

54. Vyboishchikov S.F., Voityuk A.A., "Iterative atomic-charge partitioning of valence electron density", J. Comput. Chem., 2019, 40, 875–884
DOI: 10.1002/jcc.25771

53. Voityuk A.A., Stasyuk A.J., Vyboishchikov S.F. "A simple model for calculating atomic charges in molecules", Phys. Chem. Chem. Phys., 2018, 20, 23328–23337
DOI: 10.1039/c8cp03764g

52. Vyboishchikov S.F. "A simple local correlation energy functional for spherically confined atoms from ab initio correlation energy density", ChemPhysChem,, 2017, 18, 3478–3484
DOI: 10.1002/cphc.201700774

51. Chu T., Vyboishchikov S.F., Gabidullin B.M., Nikonov G.I. "Oxidative Cleavage of the C=N Bond on Al(I)", J. Am. Chem. Soc. Chem., 2017, 139, 8804–8807
DOI: 10.1021/jacs.7b04841

50. Chu T., Vyboishchikov S.F., Gabidullin B.M., Nikonov G.I. "Unusual reactions of NacNacAl with urea and phosphine oxides", Inorg. Chem., 2017, 56, 5993–5997
DOI: 10.1021/acs.inorgchem.7b00716

49. Vyboishchikov S.F. "Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms", J. Comput. Chem., 2016, 37, 2677–2686.
DOI: 10.1002/jcc.24493

48. Chu T., Vyboishchikov S.F., Gabidullin B.M., Nikonov G.I., "Oxidative cleavage of C=S and P=S bonds on Al(I): preparation of mononuclear and terminally bound aluminum sulfides", Angew. Chem., 2016, 55, 13306–13311.
DOI: 10.1002/anie.201607735

47. Vyboishchikov S.F. "Modeling exact exchange potential in spherically confined atoms", J. Comput. Chem., 2015, 36, 2037–2043. DOI: 10.1002/jcc.24040
URL: http://onlinelibrary.wiley.com/doi/10.1002/jcc.24040/abstract

46. Nikonov G.I., Vyboishchikov S.F., Shirobokov O.G., Simionescu R., "Serendipitous metal catalyzed H–H/Si–H exchange", Eur. J. Inorg. Chem., 2014, 78, 2896–2901
URL: http://onlinelibrary.wiley.com/doi/10.1002/ejic.201402202/abstract

45. Horbatenko Y., Vyboishchikov S.F., "Si···H interligand interactions in cobalt(V) and iridium(V) bis(silyl)bis(hydride) complexes", ChemPlusChem, 2013, 78, 1073–1081. Special Issue in memory of Detlef Schröder.

44. Horbatenko Y., Vyboishchikov S.F., "Dynamic behavior of hydrogen in transition metal bis(silyl)hydride complexes", Organometallics, 2013, 32, 514–526.
URL: http://pubs.acs.org/doi/abs/10.1021/om300981y

43. Nikonov G.I., Vyboishchikov S.F., Shirobokov O.G. "Facile activation of H–H and Si–H bonds by boranes", J. Am. Chem. Soc., 2012, 134, 5488–5491.
URL: http://pubs.acs.org/doi/abs/10.1021/ja300365s

42. Krishtal A., Vyboishchikov S.F., van Alsenoy Ch. "A Hirshfeld partitioning of the MP2 correlation energy: method and its application to the benzene dimers", J.Chem.Theory Comput., 2011, 7, 2049–2058 DOI: 10.1021/ct200062j

41. Horbatenko Y., Vyboishchikov S.F. "Hydrogen motion in proton sponge cations: a theoretical study", Chem.Phys.Chem., 2011, 12, 1118–1129 DOI: 10.1002/cphc.201000721

40. 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", PCCP, 2010, 12, 6712–6716 DOI:10.1039/b926389f

39. Gutsulyak D.V., Vyboishchikov S.F., Nikonov G.I., "Cationic silane σ-complexes of ruthenium with relevance to catalysis", J. Am. Chem. Soc., 2010, 132, 5950–5951
URL: http://pubs.acs.org/doi/pdf/10.1021/ja101583m

38. 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, 2010, 29, 2040–2045
URL: http://pubs.acs.org/doi/pdf/10.1021/om1000315

37. Tussupbayev S., Vyboishchikov S.F. "Computational study of C–C coupling on diruthenium bis(vinyl) ethylene π-complex", Organometallics, 2009, 28, 3029–3039
URL: http://pubs.acs.org/doi/abs/10.1021/om900196e

36. Tussupbayev S., Nikonov G.I., Vyboishchikov S.F. "Dynamics of Si–H–Si bridges in agostically stabilized silylium ions", J.Phys.Chem. A 2009, 113, 1199–1209
URL: http://pubs.acs.org/doi/abs/10.1021/jp807603t

35. Vyboishchikov S.F., Krapp A., Frenking G. "Two complementary molecular energy decomposition schemes: The Mayer and Ziegler–Rauk methods in comparison", J.Chem.Phys. 2008, 129, 144111. URL: http://link.aip.org/link/?JCPSA6/129/144111/1

34. Tussupbayev S., Vyboishchikov S.F., "Computational study of the C–H bond activation in ethylene on binuclear ruthenium complex", Organometallics 2008, 27, 3681–3692. DOI: 10.1021/om7012309

33. Gutsulyak D., Kuzmina L., Howard J., Vyboishchikov S.F., Nikonov G.I., "Cp(Pri2MeP)FeH2SiR3: Nonclassical Iron Silyl Dihydride", J. Am. Chem. Soc., 2008, 130, 3732–3733. DOI: 10.1021/ja800983n

32. Vyboishchikov S.F., "Partitioning of Atomization Energy", Int. J. Quant. Chem. 2008, 108, 708–718. DOI: 10.1002/qua.21545

31. Vyboishchikov S.F., Nikonov G.I., "Rhodium silyl hydrides in oxidation state +5: classical or nonclassical", Organometallics 2007, 26, 4160–4169 DOI: 10.1021/om070238x

30. Khalimon A.Y., Lin Z., Simionescu R., Vyboishchikov S.F., Nikonov G.I., "Persistent silylium cations stabilised by polyagostic Si–H···Si interactions", Angew. Chem. 2007, 46, 4530–4533 DOI: 10.1002/anie.200604258

29. Tussupbayev S., Vyboishchikov S.F., "DFT study of the hydride exchange in binuclear ruthenium complex", Organometallics 2007, 26, 56–64 DOI: 10.1021/om060700y

28. Vyboishchikov S.F., Salvador P., "Ab initio energy partitioning at the correlated level", Chem. Phys. Letters 2006, 430, 204–209. DOI: 10.1016/j.cplett.2006.08.124

27. Vyboishchikov S.F., 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)", Chem. Eur. J. 2006, 12, 8518–8533. DOI: 10.1002/chem.200600421

26. Frenking G., Solà M., Vyboishchikov S.F., "Chemical bonding in transition metal carbene complexes", J. Organometallic Chem. 2005, 690, 6178–6204. DOI: 0.1016/j.jorganchem.2005.08.054

25. Osipov A.L., Vyboishchikov S.F., Dorogov K.Y., Kuzmina L.G., Howard J.A.K., Lemenovskii D.A., Nikonov G.I.,"Cp*(Pri3P)Ru(Cl)(η2-HSiClMe2): the first complex with simultaneous Si–H and RuCl···SiCl interligand interactions" Chem. Comm. 2005, 26, 3349–3351

24.Vyboishchikov S.F., "Gas-Phase Reactions of V2O5+ and V2O6+ Ions with CH3CF3 Studied by Density Functional Theory", J. Mol. Struct. Theochem 2005, 723, 53–61. DOI: 10.1016/j.theochem.2005.03.003

23. Vyboishchikov S.F., Salvador P., Duran M., "DFT Energy Decomposition into One- and Two-Atom Contributions", J. Chem. Phys., 2005, 122, 244110 URL: http://link.aip.org/link/?JCPSA6/122/244110/1

22. Vyboishchikov S.F., Thiel W., "Ring Closing Olefin Metathesis on Ruthenium Carbene Complexes: Model DFT Study of Stereochemistry", Chem. Eur.J. 2005, 11, 3921–3935

21. 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", J. Am. Chem. Soc. 2003, 125, 9910–9911

20. Vyboishchikov S.F., Bühl M., Thiel W., "Mechanism of Olefin Metathesis Catalyzed by Ruthenium Carbene Complexes: Density Functional Studies on Model Systems" Chem. Eur. J. 2002, 8, 3962 cited more than 110 times

19. Nikonov G.I., Vyboishchikov S.F., Kuzmina L.G., Howard J.A.K. "Serendipitous synthesis and Structures of Cp2Nb(H)[(SiMe2)2(μ-NR)]" Chem. Commun. 2002, 6, 568

18. Vyboishchikov S.F., Sauer J. "(V2O5)n Clusters (n = 1–12) Compared to V2O5 Crystal: DFT Calculations", J. Phys. Chem. A, 2001, 105, 8588

17. 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, 2001, 20, 309

16. Vyboishchikov S.F., Sauer J. "Gas-Phase Vanadium Oxide Anions: Structure and Detachment Energies from Density Functional Calculations", J. Phys. Chem. A 2000, 104, 10913

15. 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", Chem. Eur. J. 1999, 5, 2947

14. 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)", Theor. Chem. Acc., 1999, 102, 300

13. Das P.K., Dockter D.W., Fahey D.R., Lauffer D.E., Hawkins G.D., Li J., Zhu T., Cramer C.J., Truhlar D.G., Dapprich S., Froese R.D.J., Holthausen M.C., Liu Z., Mogi K., Vyboishchikov S., Musaev D.G., Morokuma K. "Ethylene Polymerization by Zirconocene Catalysis" in Transition State Modeling in Catalysis, ACS Symposium Series, Vol. 721, Morokuma K., Truhlar D.G. (Eds.) Washington DC, 1999, 208.

12. Vyboishchikov S.F, Frenking G., "Structure and Bonding of Low-Valent (Fischer Type) and High Valent (Schrock Type) Transition Metal Carbyne Complexes", Chem. Eur. J., 1998, 4, 1439.

11. Vyboishchikov S.F, Frenking G., "Structure and Bonding of Low-Valent (Fischer Type) and High Valent (Schrock Type) Transition Metal Carbene Complexes", Chem. Eur. J., 1998, 4, 1428. cited more than 90 times

10. Fischer R.A., Schulte M.M., Weiss J., Zsolnai L., Jacobi A., Huttner G., Frenking G., Boehme C., Vyboishchikov S.F., "Transition Metal Coordinated Al(X)L2 and Ga(X)L2 Fragments", J. Am. Chem. Soc., 1998, 120, 1237

9. Vyboishchikov S.F., Sierraalta A., Frenking G., "Topological Analysis of the Electron Density Distribution Taken from a Pseudopotential Calculation", J. Comput. Chem., 1997, 18, 416

8. Lau C., Neumüller B., Hiller W., Herker M., Vyboishchikov S.F., Frenking G., Dehnicke K., "Se2NBr3, Se2NCl5, Se2NCl6: New Nitride Halides of Selenium(III) and Selenium(IV)", Chem. Eur. J., 1996, 2, 1373

7. Frenking G., Antes I., Böhme M., Dapprich S., Ehlers A.W., Jonas V., Neuhaus A., Otto M., Stegmann R., Veldkamp A., Vyboishchikov S.F., "Pseudopotential Calculations of Transition Metal Compounds – Scope and Limitations", Reviews in Computational Chemistry, 1996, vol. 8, 63–144. cited more than 200 times

6. 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, 1996, 15, 105–117. DOI: 10.1021/om950697a. cited more than 160 times

5. Frenking G., Dapprich S., Ehlers A.W., Otto M., Vyboishchikov S.F., "Quantum Mechanical Ab Initio Investigation of Metal–Ligand Interaction in Transition-Metal Carbonyl Complexes" in Russo N., Salahub D. (Eds.) Metal–Ligand Interaction, Kluwer, Amsterdam, 1996, 185–232

4. Folkerts H., Hiller W., Herker M., Vyboishchikov S.F., Frenking G., Dehnicke K., "S(NPMe3)42+ – The First Structure Determination of a Dication of Hexavalent Sulfur", Angew.Chem., 1995, 107, 1469–1470; Angew.Chem., Int. Ed. Eng., 1995, 34, 1362–1363

3. Frenking G., Dapprich S., Ehlers A.W., Vyboishchikov S.F., " Theoretical Investigation of Transition Metal–Ligand Interactions Using the Charge Decomposition Analysis", in Werner H., Sundermeyer J. (Eds.) Stereoselective Reactions of Metal-Activated Molecules, Vieweg, Braunschweig, 1995, 207–219

2. Vyboishchikov S.F., Masunov A.E., "Topological properties of electron density in the H+H2CO reaction system", J. Mol. Struct. (THEOCHEM), 1994, 311, 161–167

1. Vyboishchikov S.F., Masunov A.E., Strel'tsov V.A., Zorkii P.M., Tsirel'son V.G., "Topological Analysis of Electron Density in Chlorine Crystal", Russ. J. Phys. Chem. 1994, 68, 1837–1840


1. Oslonovitch J.V., Vyboishchikov S.F., Sarmurzina A.G., "Organization of PhD Program in Natural Sciences in Germany and Spain", Bulletin of the Kazakh National University, Almaty, Kazakhstan, Chemistry Series, 2005, 3, 175–179

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