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Sergei F. Vyboishchikov
Solvation Enthalpies and Free Energies for Organic Solvents through a Dense Neural Network: A Generalized-Born Approach
Liquids, 2024, 4, 525-538
DOI: 10.3390/liquids4030030
OpenAccess: Link
Keywords: Machine learning, Method development

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

Sergei F. 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
OpenAccess: –
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
OpenAccess: –
Keywords: Machine learning, Method development

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
OpenAccess: –
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
OpenAccess: Link
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
OpenAccess: Link
Keywords: Computational chemistry, Density Functional Theory, Method development

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
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

Alexander A. Voityuk, Sergei F. Vyboishchikov
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
OpenAccess: –
Keywords: Ab initio theory, Computational chemistry, Method development

Alexander A. Voityuk, Anton J. Stasyuk, Sergei F. Vyboishchikov
A simple model for calculating atomic charges in molecules
Phys. Chem. Chem. Phys., 2018, 20, 23328-23337
DOI: 10.1039/c8cp03764g
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

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