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The Journal of Chemical Physics
|
September 24, 2005
Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH+
Michele Pavanello, Sergiy Bubin, Marcin Molski, et al.
The Journal of Chemical Physics
|
February 15, 2013
An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings
Michele Pavanello, Troy Van Voorhis, Lucas Visscher, et al.
The Journal of Chemical Physics
|
February 26, 2009
New more accurate calculations of the ground state potential energy surface of H(3) (+)
Michele Pavanello, Wei-Cheng Tung, Filip Leonarski, et al.
Chemical Reviews
|
October 23, 2023
Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations
Wenhui Mi, Kai Luo, S B Trickey, et al.
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.
Page
of 24
Search research articles
Search
Showing results (41-50 of 236) with videos related to
Sort By:
Page
of 24
The Journal of Chemical Physics
|
September 24, 2005
Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH+
Michele Pavanello, Sergiy Bubin, Marcin Molski, et al.
The Journal of Chemical Physics
|
February 15, 2013
An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings
Michele Pavanello, Troy Van Voorhis, Lucas Visscher, et al.
The Journal of Chemical Physics
|
February 26, 2009
New more accurate calculations of the ground state potential energy surface of H(3) (+)
Michele Pavanello, Wei-Cheng Tung, Filip Leonarski, et al.
Chemical Reviews
|
October 23, 2023
Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations
Wenhui Mi, Kai Luo, S B Trickey, et al.
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.
Page
of 24