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The Journal of Chemical Physics
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March 1, 2023
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P Unsleber, Hongbin Liu, Leopold Talirz, et al.
Digital Discovery
|
June 30, 2022
NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces
Mojtaba Haghighatlari, Jie Li, Xingyi Guan, et al.
Scientific Data
|
May 17, 2022
A benchmark dataset for Hydrogen Combustion
Xingyi Guan, Akshaya Das, Christopher J Stein, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
November 16, 2021
Stripping away ion hydration shells in electrical double-layer formation: Water networks matter
Serena R Alfarano, Simone Pezzotti, Christopher J Stein, et al.
The Journal of Chemical Physics
|
June 8, 2020
Modern quantum chemistry with [Open]Molcas
Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, et al.
Journal of Chemical Theory and Computation
|
September 12, 2019
OpenMolcas: From Source Code to Insight
Ignacio Fdez Galván, Morgane Vacher, Ali Alavi, et al.
The Journal of Chemical Physics
|
September 2, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, et al.
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of 4
Search research articles
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Showing results (31-40 of 37) with videos related to
Sort By:
Page
of 4
You have reached the last page of results.
This site can display upto 37 results.
The Journal of Chemical Physics
|
March 1, 2023
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P Unsleber, Hongbin Liu, Leopold Talirz, et al.
Digital Discovery
|
June 30, 2022
NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces
Mojtaba Haghighatlari, Jie Li, Xingyi Guan, et al.
Scientific Data
|
May 17, 2022
A benchmark dataset for Hydrogen Combustion
Xingyi Guan, Akshaya Das, Christopher J Stein, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
November 16, 2021
Stripping away ion hydration shells in electrical double-layer formation: Water networks matter
Serena R Alfarano, Simone Pezzotti, Christopher J Stein, et al.
The Journal of Chemical Physics
|
June 8, 2020
Modern quantum chemistry with [Open]Molcas
Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, et al.
Journal of Chemical Theory and Computation
|
September 12, 2019
OpenMolcas: From Source Code to Insight
Ignacio Fdez Galván, Morgane Vacher, Ali Alavi, et al.
The Journal of Chemical Physics
|
September 2, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, et al.
Page
of 4