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Olexandr Isayev

Showing results (31-40 of 92) with videos related to

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The Journal of Physical Chemistry. A|April 20, 2011
Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulkDebashree Ghosh, Olexandr Isayev, Lyudmila V Slipchenko, et al.
Physical Chemistry Chemical Physics : PCCP|July 13, 2023
Themed collection on Insightful Machine Learning for Physical ChemistryAurora E Clark, Pavlo O Dral, Isaac Tamblyn, et al.
Physical Chemistry Chemical Physics : PCCP|April 1, 2010
Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approachAl'ona Furmanchuk, Olexandr Isayev, Oleg V Shishkin, et al.
Journal of Chemical Theory and Computation|October 1, 2024
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment PotentialsShahed Haghiri, Claudia Viquez Rojas, Sriram Bhat, et al.
Journal of Computational Chemistry|May 5, 2011
Toward robust computational electrochemical predicting the environmental fate of organic pollutantsLiudmila Sviatenko, Olexandr Isayev, Leonid Gorb, et al.
Chemical Science|June 24, 2026
Exploring celecoxib polymorph landscape using AIMNet2 machine learning interatomic potentialPeikun Zheng, Yuriy A Abramov, Changquan Calvin Sun, et al.
The Journal of Physical Chemistry Letters|April 13, 2022
Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven MethodsPeikun Zheng, Wudi Yang, Wei Wu, et al.
The Journal of Physical Chemistry. B|March 29, 2007
Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics studyOlexandr Isayev, Al'ona Furmanchuk, Oleg V Shishkin, et al.
Nature Communications|December 3, 2021
Artificial intelligence-enhanced quantum chemical method with broad applicabilityPeikun Zheng, Roman Zubatyuk, Wei Wu, et al.
Physical Chemistry Chemical Physics : PCCP|June 10, 2010
New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamicsAl'ona Furmanchuk, Oleg V Shishkin, Olexandr Isayev, et al.
Pageof 10

Showing results (31-40 of 92) with videos related to

Sort By:
Pageof 10
The Journal of Physical Chemistry. A|April 20, 2011
Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulkDebashree Ghosh, Olexandr Isayev, Lyudmila V Slipchenko, et al.
Physical Chemistry Chemical Physics : PCCP|July 13, 2023
Themed collection on Insightful Machine Learning for Physical ChemistryAurora E Clark, Pavlo O Dral, Isaac Tamblyn, et al.
Physical Chemistry Chemical Physics : PCCP|April 1, 2010
Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approachAl'ona Furmanchuk, Olexandr Isayev, Oleg V Shishkin, et al.
Journal of Chemical Theory and Computation|October 1, 2024
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment PotentialsShahed Haghiri, Claudia Viquez Rojas, Sriram Bhat, et al.
Journal of Computational Chemistry|May 5, 2011
Toward robust computational electrochemical predicting the environmental fate of organic pollutantsLiudmila Sviatenko, Olexandr Isayev, Leonid Gorb, et al.
Chemical Science|June 24, 2026
Exploring celecoxib polymorph landscape using AIMNet2 machine learning interatomic potentialPeikun Zheng, Yuriy A Abramov, Changquan Calvin Sun, et al.
The Journal of Physical Chemistry Letters|April 13, 2022
Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven MethodsPeikun Zheng, Wudi Yang, Wei Wu, et al.
The Journal of Physical Chemistry. B|March 29, 2007
Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics studyOlexandr Isayev, Al'ona Furmanchuk, Oleg V Shishkin, et al.
Nature Communications|December 3, 2021
Artificial intelligence-enhanced quantum chemical method with broad applicabilityPeikun Zheng, Roman Zubatyuk, Wei Wu, et al.
Physical Chemistry Chemical Physics : PCCP|June 10, 2010
New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamicsAl'ona Furmanchuk, Oleg V Shishkin, Olexandr Isayev, et al.
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