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The Journal of Physical Chemistry. B
|
August 9, 2008
Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20
Olexandr Isayev, Leonid Gorb, Mo Qasim, et al.
The Journal of Physical Chemistry. A
|
April 20, 2007
Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study
Olexandr Isayev, Leonid Gorb, Igor Zilberberg, et al.
Science Advances
|
August 27, 2019
Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network
Roman Zubatyuk, Justin S Smith, Jerzy Leszczynski, et al.
Journal of Chemical Theory and Computation
|
October 9, 2025
Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials
Nicholas Casetti, Dylan Anstine, Olexandr Isayev, et al.
Faraday Discussions
|
July 21, 2018
Materials discovery by chemical analogy: role of oxidation states in structure prediction
Daniel W Davies, Keith T Butler, Olexandr Isayev, et al.
Journal of Chemical Theory and Computation
|
April 24, 2025
ANI-1xBB: An ANI-Based Reactive Potential for Small Organic Molecules
Shuhao Zhang, Roman Zubatyuk, Yinuo Yang, et al.
Chemical Science
|
November 30, 2023
Δ<sup>2</sup> machine learning for reaction property prediction
Qiyuan Zhao, Dylan M Anstine, Olexandr Isayev, et al.
Digital Discovery
|
October 17, 2025
GEOM-drugs revisited: toward more chemically accurate benchmarks for 3D molecule generation
Filipp Nikitin, Ian Dunn, David Ryan Koes, et al.
Journal of Chemical Information and Modeling
|
January 4, 2023
Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling
Filipp Gusev, Evgeny Gutkin, Maria G Kurnikova, et al.
Nature Reviews. Drug Discovery
|
December 8, 2023
Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR
Alexander Tropsha, Olexandr Isayev, Alexandre Varnek, et al.
Page
of 10
Search research articles
Search
Showing results (21-30 of 92) with videos related to
Sort By:
Page
of 10
The Journal of Physical Chemistry. B
|
August 9, 2008
Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20
Olexandr Isayev, Leonid Gorb, Mo Qasim, et al.
The Journal of Physical Chemistry. A
|
April 20, 2007
Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study
Olexandr Isayev, Leonid Gorb, Igor Zilberberg, et al.
Science Advances
|
August 27, 2019
Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network
Roman Zubatyuk, Justin S Smith, Jerzy Leszczynski, et al.
Journal of Chemical Theory and Computation
|
October 9, 2025
Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials
Nicholas Casetti, Dylan Anstine, Olexandr Isayev, et al.
Faraday Discussions
|
July 21, 2018
Materials discovery by chemical analogy: role of oxidation states in structure prediction
Daniel W Davies, Keith T Butler, Olexandr Isayev, et al.
Journal of Chemical Theory and Computation
|
April 24, 2025
ANI-1xBB: An ANI-Based Reactive Potential for Small Organic Molecules
Shuhao Zhang, Roman Zubatyuk, Yinuo Yang, et al.
Chemical Science
|
November 30, 2023
Δ<sup>2</sup> machine learning for reaction property prediction
Qiyuan Zhao, Dylan M Anstine, Olexandr Isayev, et al.
Digital Discovery
|
October 17, 2025
GEOM-drugs revisited: toward more chemically accurate benchmarks for 3D molecule generation
Filipp Nikitin, Ian Dunn, David Ryan Koes, et al.
Journal of Chemical Information and Modeling
|
January 4, 2023
Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling
Filipp Gusev, Evgeny Gutkin, Maria G Kurnikova, et al.
Nature Reviews. Drug Discovery
|
December 8, 2023
Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR
Alexander Tropsha, Olexandr Isayev, Alexandre Varnek, et al.
Page
of 10