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Advances in Computational Methods for Modeling Photocatalytic Reactions: A Review of Recent Developments

Materials, 2024-05, Vol.17 (9), p.2119

Gusarov, Sergey

2024

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A reply to: “Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts””

Journal of molecular modeling, 2022-05, Vol.28 (5), p.114-114, Article 114

Gusarov, Sergey

2022

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Comment on “Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts”

Journal of molecular modeling, 2021-12, Vol.27 (12), p.344-344, Article 344

Gusarov, Sergey

2021

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An MM/3D-RISM Approach for Ligand Binding Affinities

The journal of physical chemistry. B, 2010-07, Vol.114 (25), p.8505-8516

2010

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A closure relation to molecular theory of solvation for macromolecules

Journal of physics. Condensed matter, 2016-10, Vol.28 (40), p.404003-404003

2016

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Harvesting Hot Holes in Plasmon-Coupled Ultrathin Photoanodes for High-Performance Photoelectrochemical Water Splitting

ACS applied materials & interfaces, 2021-09, Vol.13 (36), p.42741-42752

2021

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Computational Analysis of the SARS-CoV‑2 RBD–ACE2-Binding Process Based on MD and the 3D-RISM Theory

Journal of chemical information and modeling, 2022-06, Vol.62 (11), p.2889-2898

2022

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Efficient treatment of solvation shells in 3D molecular theory of solvation

Journal of computational chemistry, 2012-06, Vol.33 (17), p.1478-1494

2012

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Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-05, Vol.114 (20), p.6082-6096

2010

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Modeling the interaction of SARS-CoV-2 binding to the ACE2 receptor via molecular theory of solvation

New journal of chemistry, 2021-01, Vol.45 (34), p.15448-15457

2021

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Electronic Characteristics and Charge Transport Mechanisms for Large Area Aromatic Molecular Junctions

Journal of physical chemistry. C, 2010-09, Vol.114 (37), p.15806-15815

2010

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Adsorption of Indole on Kaolinite in Nonaqueous Media: Organoclay Preparation and Characterization, and 3D-RISM-KH Molecular Theory of Solvation Investigation

Journal of physical chemistry. C, 2013-09, Vol.117 (36), p.18556-18566

2013

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Ab Initio Study of Ionic Liquids by KS-DFT/3D-RISM-KH Theory

The journal of physical chemistry. B, 2009-03, Vol.113 (11), p.3536-3542

2009

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TiO2-HfN Radial Nano-Heterojunction: A Hot Carrier Photoanode for Sunlight-Driven Water-Splitting

Catalysts, 2021-11, Vol.11 (11), p.1374

2021

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Molecular theory of solvation for supramolecules and soft matter structures: application to ligand binding, ion channels, and oligomeric polyelectrolyte gelators

Soft matter, 2012-01, Vol.8 (5), p.158-152

2012

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Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers

Journal of chemical theory and computation, 2007-03, Vol.3 (2), p.458-476

2007

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Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics

Physical chemistry chemical physics : PCCP, 2018-01, Vol.2 (5), p.2947-2969

2018

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Electronic Structure, Binding Energy, and Solvation Structure of the Streptavidin−Biotin Supramolecular Complex: ONIOM and 3D-RISM Study

The journal of physical chemistry. B, 2009-07, Vol.113 (29), p.9958-9967

2009

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Molecule–Surface Recognition between Heterocyclic Aromatic Compounds and Kaolinite in Toluene Investigated by Molecular Theory of Solvation and Thermodynamic and Kinetic Experiments

Journal of physical chemistry. C, 2014-10, Vol.118 (41), p.23821-23834

2014

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Computational and Experimental Study of the Structure, Binding Preferences, and Spectroscopy of Nickel(II) and Vanadyl Porphyrins in Petroleum

The journal of physical chemistry. B, 2010-02, Vol.114 (6), p.2180-2188

2010

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The Effect of Molecular Structure and Environment on the Miscibility and Diffusivity in Polythiophene-Methanofullerene Bulk Heterojunctions: Theory and Modeling with the RISM Approach

Polymers, 2016-04, Vol.8 (4), p.136-136

2016

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Development of Fukui Function Based Descriptors for a Machine Learning Study of CO2 Reduction

Journal of physical chemistry. C, 2020-05, Vol.124 (18), p.10079-10084

2020

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Experimental and Computational Synergistic Design of Cu and Fe Catalysts for the Reverse Water–Gas Shift: A Review

ACS catalysis, 2022-06, Vol.12 (12), p.6887-6905

2022

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Quantum Machine Learning in Materials Prediction: A Case Study on ABO3 Perovskite Structures

The journal of physical chemistry letters, 2023-08, Vol.14 (31), p.6940-6947

2023

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Development of Fukui Function Based Descriptors for a Machine Learning Study of CO 2 Reduction

Journal of physical chemistry. C, 2020-05, Vol.124 (18), p.10079-10084

2020

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Advances in Computational Methods for Modeling Photocatalytic Reactions: A Review of Recent Developments

A reply to: “Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts””

Comment on “Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts”

An MM/3D-RISM Approach for Ligand Binding Affinities

A closure relation to molecular theory of solvation for macromolecules

Harvesting Hot Holes in Plasmon-Coupled Ultrathin Photoanodes for High-Performance Photoelectrochemical Water Splitting

Computational Analysis of the SARS-CoV‑2 RBD–ACE2-Binding Process Based on MD and the 3D-RISM Theory

Efficient treatment of solvation shells in 3D molecular theory of solvation

Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density

Modeling the interaction of SARS-CoV-2 binding to the ACE2 receptor via molecular theory of solvation

Electronic Characteristics and Charge Transport Mechanisms for Large Area Aromatic Molecular Junctions

Adsorption of Indole on Kaolinite in Nonaqueous Media: Organoclay Preparation and Characterization, and 3D-RISM-KH Molecular Theory of Solvation Investigation

Ab Initio Study of Ionic Liquids by KS-DFT/3D-RISM-KH Theory

TiO2-HfN Radial Nano-Heterojunction: A Hot Carrier Photoanode for Sunlight-Driven Water-Splitting

Molecular theory of solvation for supramolecules and soft matter structures: application to ligand binding, ion channels, and oligomeric polyelectrolyte gelators

Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers

Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics

Electronic Structure, Binding Energy, and Solvation Structure of the Streptavidin−Biotin Supramolecular Complex: ONIOM and 3D-RISM Study

Molecule–Surface Recognition between Heterocyclic Aromatic Compounds and Kaolinite in Toluene Investigated by Molecular Theory of Solvation and Thermodynamic and Kinetic Experiments

Computational and Experimental Study of the Structure, Binding Preferences, and Spectroscopy of Nickel(II) and Vanadyl Porphyrins in Petroleum

The Effect of Molecular Structure and Environment on the Miscibility and Diffusivity in Polythiophene-Methanofullerene Bulk Heterojunctions: Theory and Modeling with the RISM Approach

Development of Fukui Function Based Descriptors for a Machine Learning Study of CO2 Reduction

Experimental and Computational Synergistic Design of Cu and Fe Catalysts for the Reverse Water–Gas Shift: A Review

Quantum Machine Learning in Materials Prediction: A Case Study on ABO3 Perovskite Structures

Development of Fukui Function Based Descriptors for a Machine Learning Study of CO 2 Reduction

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