RESEARCH:
- Solvation Theory: development of highly efficient and accurate methods (ESE) for calculating solvation energy of molecules
- Density Functional Theory (DFT): development of a density functional for confined systems
- Density Functional Theory (DFT): application to reaction mechanism and catalysis, both for molecules and solid state
- Atomic charges: development of efficient atomic charge schemes (ACP and I-ACP)
- Energy decomposition schemes; analysis of bonding relationships
- Vibrational theory of molecules: analysis of proton/hydride motion in shallow potentials
- Machine learning: Dense Neural Network development/training/programming
- Programming skills: Fortran, Python, Linux/UNIX shell programming, AWK.
TEACHING:
- Numerical Methods and Programming (master course, lectures and recitations, University of Barcelona)
- Numerical Methods and Programming (undergraduate course, lectures and recitations, University of Girona)
- Chemical Kinetics (undergraduate course, lectures and recitations, University of Girona)
- Nanotechnology (undergraduate course, lectures, University of Girona)
- Analysis of Chemical Bond (master course, lectures, University of Girona)
- Basic Scientific Techniques (introductory course)
- Physical Chemistry Labs
SCIENTIFIC PUBLICATIONS:
65. Vyboishchikov S.F., "Predicting solvation free energies using electronegativity-equalization atomic charges and a dense neural network: a generalized-Born approach", J. Chem. Theory Comput., 2023, 19, 8340–8350.
DOI: 10.1021/acs.jctc.3c00858
64. Vyboishchikov S.F., "Dense neural network for calculating solvation free energies from electronegativity-equalization atomic charges", J. Chem. Inf. Model., 2023, 63, 6283–6292.
DOI: 10.1021/acs.jcim.3c00922
63. Baradzenka A.G., Vyboishchikov S.F., Pilkington M., Nikonov G., "Base-stabilized phosphinidene oxide, imide and sulfide", Chem. Eur. J., 2023, 29, e202301842. DOI: 10.1002/chem.202301842
62. Vyboishchikov S.F., Voityuk A.A.,"Noniterative solvation energy method based on atomic charges", Chemical Reactivity, vol. 2: Approaches and applications, S. Kaya, L. von Szentpály, G. Serdaroglu, K. Guo (Eds.), Elsevier, Amsterdam, 2023 , 399–427. DOI: 10.1016/B978-0-32-390259-5.00021-4
61. Vyboishchikov S.F., "A quick solvation energy estimator based on electronegativity equalization", J. Comput. Chem., 2023, 44, 307–318.
Contribution to the special issue dedicated to Prof. G. Frenking on occasion of his 75th birthday.
DOI: 10.1002/jcc.26894
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60. Baradzenka A.G., Vyboishchikov S.F., Pilkington M., Dmitrienko A., Nikonov G., "The insertion of E(II) and E(IV) chlorides (E = Si, Ge) into the Si–Si bond of disilylene", Chem. Eur. J., 2022, e202202799.
DOI: 10.1002/chem.202202799
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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
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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
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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
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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., 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
DOI: 10.1002/jcc.24040
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
DOI: 10.1002/ejic.201402202
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.
DOI: 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.
DOI: 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 cited more than 100 times
DOI: 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
DOI: 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
DOI: 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
DOI: 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.
DOI: 10.1063/1.2989805
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. cited more than 190 times DOI: 10.1016/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. DOI: 10.1063/1.1935511
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 cited more than 170 times
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
cited more than 100 times
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. cited more than 150 times
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 190 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 280 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
OTHER PUBLICATION:
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