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Results: 44

Aliona G. Baradzenka, Sergei F. Vyboishchikov, Melanie Pilkington, Georgii Nikonov
Base‐stabilized phosphinidene oxide, imide and sulfide
Chemistry A European J, 2023, [], e202301842
DOI: 10.1002/chem.202301842
Keywords: Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Sergei F. Vyboishchikov
A quick solvation energy estimator based on electronegativity equalization
J Comput Chem, 2023, 44, 307-318
DOI: 10.1002/jcc.26894
Keywords: Computational chemistry, Method development

SergeiF. Vyboishchikov
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
Keywords: Machine learning, Method development

Sergei F. Vyboishchikov

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
Keywords: Machine learning, Method development

Aliona G. Baradzenka, Sergei F. Vyboishchikov, Melanie Pilkington, Anton Dmitrienko, Georgii I. Nikonov
The Insertion of EII and EIV Chlorides (E=Si, Ge) into the Si−Si Bond of Disilylene
Chemistry A European J, 2022, 28, e202202799
DOI: 10.1002/chem.202202799
Keywords: Computational chemistry, Organometallics, Reaction mechanisms

Sergei F. Vyboishchikov, Alexander A. Voityuk
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
Keywords: Method development

Sergei F. Vyboishchikov, Alexander A. Voityuk
Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges
J. Chem. Inf. Model., 2021, 61, 4544-4553
DOI: 10.1021/acs.jcim.1c00885
Keywords: Method development

Alexander A. Voityuk, Sergei F. Vyboishchikov
Fast and accurate calculation of hydration energies of molecules and ions
Phys. Chem. Chem. Phys., 2020, 22, 14591-14598
DOI: 10.1039/d0cp02667k
Keywords: Computational chemistry, Density Functional Theory, Method development

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
Angew. Chem. Int. Ed., 2019, 58, 18102-18107
DOI: 10.1002/anie.201913028
Keywords: Computational chemistry, Organometallics, Reaction mechanisms

Sergei F. Vyboishchikov, Alexander A. Voityuk
Iterative Atomic Charge Partitioning of Valence Electron Density
J Comput Chem, 2019, 40, 875-884
DOI: 10.1002/jcc.25771
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

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