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The Journal of Physical Chemistry. B
|
October 18, 2013
Calculating hyperfine couplings in large ionic crystals containing hundreds of QM atoms: subsystem DFT is the key
Ruslan Kevorkyants, Xiqiao Wang, David M Close, et al.
Nature Communications
|
October 7, 2023
Machine learning electronic structure methods based on the one-electron reduced density matrix
Xuecheng Shao, Lukas Paetow, Mark E Tuckerman, et al.
Journal of Chemical Theory and Computation
|
March 27, 2026
Machine Learning-Enhanced Orbital-Free Density Functional Theory
Min Chen, Michele Pavanello, Wenhui Mi, et al.
The Journal of Chemical Physics
|
November 15, 2023
Entropy is a good approximation to the electronic (static) correlation energy
Jessica A Martinez B, Xuecheng Shao, Kaili Jiang, et al.
Nano Letters
|
February 20, 2014
Self-assembled organic nanowires for high power density lithium ion batteries
Chao Luo, Ruiming Huang, Ruslan Kevorkyants, et al.
The Journal of Chemical Physics
|
April 6, 2013
Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron
Wei-Cheng Tung, Michele Pavanello, Keeper L Sharkey, et al.
Chemical Reviews
|
October 2, 2012
Born-Oppenheimer and non-Born-Oppenheimer, atomic and molecular calculations with explicitly correlated Gaussians
Sergiy Bubin, Michele Pavanello, Wei-Cheng Tung, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
June 12, 2024
Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene
Qingxin Zhang, Xuecheng Shao, Wei Li, et al.
The Journal of Chemical Physics
|
August 10, 2014
Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)
Geert-Jan Kroes, Michele Pavanello, María Blanco-Rey, et al.
The Journal of Physical Chemistry Letters
|
May 15, 2024
Unraveling the Hydration Shell Structure and Dynamics of Group 10 Aqua Ions
Xin Chen, Andres Cifuentes-Lopez, Xuecheng Shao, et al.
Page
of 7
Search research articles
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Showing results (41-50 of 64) with videos related to
Sort By:
Page
of 7
The Journal of Physical Chemistry. B
|
October 18, 2013
Calculating hyperfine couplings in large ionic crystals containing hundreds of QM atoms: subsystem DFT is the key
Ruslan Kevorkyants, Xiqiao Wang, David M Close, et al.
Nature Communications
|
October 7, 2023
Machine learning electronic structure methods based on the one-electron reduced density matrix
Xuecheng Shao, Lukas Paetow, Mark E Tuckerman, et al.
Journal of Chemical Theory and Computation
|
March 27, 2026
Machine Learning-Enhanced Orbital-Free Density Functional Theory
Min Chen, Michele Pavanello, Wenhui Mi, et al.
The Journal of Chemical Physics
|
November 15, 2023
Entropy is a good approximation to the electronic (static) correlation energy
Jessica A Martinez B, Xuecheng Shao, Kaili Jiang, et al.
Nano Letters
|
February 20, 2014
Self-assembled organic nanowires for high power density lithium ion batteries
Chao Luo, Ruiming Huang, Ruslan Kevorkyants, et al.
The Journal of Chemical Physics
|
April 6, 2013
Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron
Wei-Cheng Tung, Michele Pavanello, Keeper L Sharkey, et al.
Chemical Reviews
|
October 2, 2012
Born-Oppenheimer and non-Born-Oppenheimer, atomic and molecular calculations with explicitly correlated Gaussians
Sergiy Bubin, Michele Pavanello, Wei-Cheng Tung, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
June 12, 2024
Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene
Qingxin Zhang, Xuecheng Shao, Wei Li, et al.
The Journal of Chemical Physics
|
August 10, 2014
Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)
Geert-Jan Kroes, Michele Pavanello, María Blanco-Rey, et al.
The Journal of Physical Chemistry Letters
|
May 15, 2024
Unraveling the Hydration Shell Structure and Dynamics of Group 10 Aqua Ions
Xin Chen, Andres Cifuentes-Lopez, Xuecheng Shao, et al.
Page
of 7