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The Journal of Physical Chemistry Letters
|
December 11, 2019
Nonlocal Subsystem Density Functional Theory
Wenhui Mi, Michele Pavanello
Journal of Chemical Theory and Computation
|
May 13, 2021
GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals
Xuecheng Shao, Wenhui Mi, Michele Pavanello
The Journal of Physical Chemistry Letters
|
April 22, 2021
Efficient DFT Solver for Nanoscale Simulations and Beyond
Xuecheng Shao, Wenhui Mi, Michele Pavanello
The Journal of Physical Chemistry Letters
|
July 28, 2022
Density Embedding Method for Nanoscale Molecule-Metal Interfaces
Xuecheng Shao, Wenhui Mi, Michele Pavanello
The Journal of Chemical Physics
|
May 17, 2018
Nonlocal kinetic energy functionals by functional integration
Wenhui Mi, Alessandro Genova, Michele Pavanello
The Journal of Physical Chemistry Letters
|
November 19, 2019
Ab Initio Structure and Dynamics of CO<sub>2</sub> at Supercritical Conditions
Wenhui Mi, Pablo Ramos, Jack Maranhao, 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 Chemical Physics
|
April 10, 2016
First-principle optimal local pseudopotentials construction via optimized effective potential method
Wenhui Mi, Shoutao Zhang, Yanchao Wang, et al.
Nature Communications
|
March 17, 2022
Nonlocal pseudopotential energy density functional for orbital-free density functional theory
Qiang Xu, Cheng Ma, Wenhui Mi, 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.
Page
of 2
Search research articles
Search
Showing results (1-10 of 14) with videos related to
Sort By:
Page
of 2
The Journal of Physical Chemistry Letters
|
December 11, 2019
Nonlocal Subsystem Density Functional Theory
Wenhui Mi, Michele Pavanello
Journal of Chemical Theory and Computation
|
May 13, 2021
GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals
Xuecheng Shao, Wenhui Mi, Michele Pavanello
The Journal of Physical Chemistry Letters
|
April 22, 2021
Efficient DFT Solver for Nanoscale Simulations and Beyond
Xuecheng Shao, Wenhui Mi, Michele Pavanello
The Journal of Physical Chemistry Letters
|
July 28, 2022
Density Embedding Method for Nanoscale Molecule-Metal Interfaces
Xuecheng Shao, Wenhui Mi, Michele Pavanello
The Journal of Chemical Physics
|
May 17, 2018
Nonlocal kinetic energy functionals by functional integration
Wenhui Mi, Alessandro Genova, Michele Pavanello
The Journal of Physical Chemistry Letters
|
November 19, 2019
Ab Initio Structure and Dynamics of CO<sub>2</sub> at Supercritical Conditions
Wenhui Mi, Pablo Ramos, Jack Maranhao, 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 Chemical Physics
|
April 10, 2016
First-principle optimal local pseudopotentials construction via optimized effective potential method
Wenhui Mi, Shoutao Zhang, Yanchao Wang, et al.
Nature Communications
|
March 17, 2022
Nonlocal pseudopotential energy density functional for orbital-free density functional theory
Qiang Xu, Cheng Ma, Wenhui Mi, 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.
Page
of 2