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The Journal of Physical Chemistry Letters
|
July 27, 2023
Quantum Machine Learning in Materials Prediction: A Case Study on ABO<sub>3</sub> Perovskite Structures
Mosayeb Naseri, Sergey Gusarov, D R Salahub
Journal of Chemical Theory and Computation
|
December 5, 2015
Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers
David Casanova, Sergey Gusarov, Andriy Kovalenko, et al.
The Journal of Physical Chemistry. B
|
June 24, 2009
Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study
Qingbin Li, Sergey Gusarov, Stephane Evoy, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
June 9, 2015
Electric Interfacial Layer of Modified Cellulose Nanocrystals in Aqueous Electrolyte Solution: Predictions by the Molecular Theory of Solvation
Olga Lyubimova, Stanislav R Stoyanov, Sergey Gusarov, et al.
The Journal of Physical Chemistry. B
|
June 8, 2010
An MM/3D-RISM approach for ligand binding affinities
Samuel Genheden, Tyler Luchko, Sergey Gusarov, et al.
The Journal of Physical Chemistry. A
|
April 28, 2010
Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density
Jakub W Kaminski, Sergey Gusarov, Tomasz A Wesolowski, et al.
The Journal of Physical Chemistry. B
|
March 13, 2009
Ab initio study of ionic liquids by KS-DFT/3D-RISM-KH theory
Marco Malvaldi, Samantha Bruzzone, Cinzia Chiappe, et al.
The Journal of Physical Chemistry. B
|
August 28, 2014
Dissipative particle dynamics with an effective pair potential from integral equation theory of molecular liquids
Alexander E Kobryn, Dragan Nikolić, Olga Lyubimova, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 3, 2025
Janus group V1B-based pnictogen-halide monolayers: a new class of multifunctional quantum materials from first-principles predictions
Sergey Gusarov, Chinedu E Ekuma, Gap Soo Chang, et al.
The Journal of Physical Chemistry Letters
|
August 12, 2015
Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation
Rodrigo L Silveira, Stanislav R Stoyanov, Sergey Gusarov, et al.
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Search research articles
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Showing results (11-20 of 37) with videos related to
Sort By:
Page
of 4
The Journal of Physical Chemistry Letters
|
July 27, 2023
Quantum Machine Learning in Materials Prediction: A Case Study on ABO<sub>3</sub> Perovskite Structures
Mosayeb Naseri, Sergey Gusarov, D R Salahub
Journal of Chemical Theory and Computation
|
December 5, 2015
Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers
David Casanova, Sergey Gusarov, Andriy Kovalenko, et al.
The Journal of Physical Chemistry. B
|
June 24, 2009
Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study
Qingbin Li, Sergey Gusarov, Stephane Evoy, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
June 9, 2015
Electric Interfacial Layer of Modified Cellulose Nanocrystals in Aqueous Electrolyte Solution: Predictions by the Molecular Theory of Solvation
Olga Lyubimova, Stanislav R Stoyanov, Sergey Gusarov, et al.
The Journal of Physical Chemistry. B
|
June 8, 2010
An MM/3D-RISM approach for ligand binding affinities
Samuel Genheden, Tyler Luchko, Sergey Gusarov, et al.
The Journal of Physical Chemistry. A
|
April 28, 2010
Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density
Jakub W Kaminski, Sergey Gusarov, Tomasz A Wesolowski, et al.
The Journal of Physical Chemistry. B
|
March 13, 2009
Ab initio study of ionic liquids by KS-DFT/3D-RISM-KH theory
Marco Malvaldi, Samantha Bruzzone, Cinzia Chiappe, et al.
The Journal of Physical Chemistry. B
|
August 28, 2014
Dissipative particle dynamics with an effective pair potential from integral equation theory of molecular liquids
Alexander E Kobryn, Dragan Nikolić, Olga Lyubimova, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 3, 2025
Janus group V1B-based pnictogen-halide monolayers: a new class of multifunctional quantum materials from first-principles predictions
Sergey Gusarov, Chinedu E Ekuma, Gap Soo Chang, et al.
The Journal of Physical Chemistry Letters
|
August 12, 2015
Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation
Rodrigo L Silveira, Stanislav R Stoyanov, Sergey Gusarov, et al.
Page
of 4