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A Simple Local Correlation Energy Functional for Spherically Confined Atoms from ab Initio Correlation Energy Density

Chemphyschem, 2017-12, Vol.18 (23), p.3478-3484

Vyboishchikov, Sergei F.

2017

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A simple model for calculating atomic charges in molecules

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (36), p.23328-23337

2018

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Dense Neural Network for Calculating Solvation Free Energies from Electronegativity-Equalization Atomic Charges

Journal of chemical information and modeling, 2023-10, Vol.63 (20), p.6283-6292

Vyboishchikov, Sergei F.

2023

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Predicting Solvation Free Energies Using Electronegativity-Equalization Atomic Charges and a Dense Neural Network: A Generalized-Born Approach

Journal of chemical theory and computation, 2023-11, Vol.19 (22), p.8340-8350

Vyboishchikov, Sergei F.

2023

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A quick solvation energy estimator based on electronegativity equalization

Journal of computational chemistry, 2023-01, Vol.44 (3), p.307-318

Vyboishchikov, Sergei F.

2023

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Facile Activation of H–H and Si–H Bonds by Boranes

Journal of the American Chemical Society, 2012-03, Vol.134 (12), p.5488-5491

2012

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Fast and accurate calculation of hydration energies of molecules and ions

Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (26), p.14591-14598

2020

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Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents

Journal of computational chemistry, 2021-06, Vol.42 (17), p.1184-1194

2021

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A simple COSMO-based method for calculation of hydration energies of neutral molecules

Physical chemistry chemical physics : PCCP, 2019-08, Vol.21 (34), p.1876-18713

2019

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Oxidative Cleavage of C=S and P=S Bonds at an Al I Center: Preparation of Terminally Bound Aluminum Sulfides

Angewandte Chemie International Edition, 2016-10, Vol.55 (42), p.13306-13311

2016

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(V2O5) n Gas-Phase Clusters (n = 1−12) Compared to V2O5 Crystal: DFT Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-09, Vol.105 (37), p.8588-8598

2001

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Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges

Journal of chemical information and modeling, 2021-09, Vol.61 (9), p.4544-4553

2021

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Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms

Journal of computational chemistry, 2016-12, Vol.37 (31), p.2677-2686

Vyboishchikov, Sergei F.

2016

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Cover Feature: Base‐Stabilized Phosphinidene Oxide, Imide and Sulfide (Chem. Eur. J. 59/2023)

Chemistry : a European journal, 2023-10, Vol.29 (59)

2023

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Iterative Atomic Charge Partitioning of Valence Electron Density

Journal of computational chemistry, 2019-03, Vol.40 (7), p.875-884

2019

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Modeling exact exchange potential in spherically confined atoms

Journal of computational chemistry, 2015-10, Vol.36 (27), p.2037-2043

Vyboishchikov, Sergei F.

2015

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Base-stabilized phosphinidene oxide, imide and sulfide

Chemistry : a European journal, 2023-10, Vol.29 (59), p.e202301842-e202301842

2023

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Sequential Oxidation and C−H Bond Activation at a Gallium(I) Center

Angewandte Chemie International Edition, 2019-12, Vol.58 (50), p.18102-18107

International ed. in English, 2019

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Serendipitous Metal-Catalyzed H-H/Si-H Exchange

European journal of inorganic chemistry, 2014-06, Vol.2014 (18), p.2896-2901

2014

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The Insertion of EII and EIV Chlorides (E=Si, Ge) into the Si−Si Bond of Disilylene

Chemistry : a European journal, 2022-12, Vol.28 (70), p.e202202799-n/a

2022

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The Insertion of E II and E IV Chlorides (E=Si, Ge) into the Si-Si Bond of Disilylene

Chemistry : a European journal, 2022-12, Vol.28 (70), p.e202202799

2022

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Unusual Reactions of NacNacAl with Urea and Phosphine Oxides

Inorganic chemistry, 2017-05, Vol.56 (10), p.5993-5997

2017

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Oxidative Cleavage of the CN Bond on Al(I)

Journal of the American Chemical Society, 2017-07, Vol.139 (26), p.8804-8807

2017

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Cationic Silane σ-Complexes of Ruthenium with Relevance to Catalysis

Journal of the American Chemical Society, 2010-05, Vol.132 (17), p.5950-5951

2010

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Persistent Silylium Ions Stabilized by Polyagostic SiH⋅⋅⋅Si Interactions

Angewandte Chemie (International ed.), 2007-06, Vol.46 (24), p.4530-4533

2007

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A Simple Local Correlation Energy Functional for Spherically Confined Atoms from ab Initio Correlation Energy Density

A simple model for calculating atomic charges in molecules

Dense Neural Network for Calculating Solvation Free Energies from Electronegativity-Equalization Atomic Charges

Predicting Solvation Free Energies Using Electronegativity-Equalization Atomic Charges and a Dense Neural Network: A Generalized-Born Approach

A quick solvation energy estimator based on electronegativity equalization

Facile Activation of H–H and Si–H Bonds by Boranes

Fast and accurate calculation of hydration energies of molecules and ions

Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents

A simple COSMO-based method for calculation of hydration energies of neutral molecules

Oxidative Cleavage of C=S and P=S Bonds at an Al I Center: Preparation of Terminally Bound Aluminum Sulfides

(V2O5) n Gas-Phase Clusters (n = 1−12) Compared to V2O5 Crystal: DFT Calculations

Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges

Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms

Cover Feature: Base‐Stabilized Phosphinidene Oxide, Imide and Sulfide (Chem. Eur. J. 59/2023)

Iterative Atomic Charge Partitioning of Valence Electron Density

Modeling exact exchange potential in spherically confined atoms

Base-stabilized phosphinidene oxide, imide and sulfide

Sequential Oxidation and C−H Bond Activation at a Gallium(I) Center

Serendipitous Metal-Catalyzed H-H/Si-H Exchange

The Insertion of EII and EIV Chlorides (E=Si, Ge) into the Si−Si Bond of Disilylene

The Insertion of E II and E IV Chlorides (E=Si, Ge) into the Si-Si Bond of Disilylene

Unusual Reactions of NacNacAl with Urea and Phosphine Oxides

Oxidative Cleavage of the CN Bond on Al(I)

Cationic Silane σ-Complexes of Ruthenium with Relevance to Catalysis

Persistent Silylium Ions Stabilized by Polyagostic SiH⋅⋅⋅Si Interactions

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