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Journal of Chemical Theory and Computation
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January 4, 2023
Understanding Density-Driven Errors for Reaction Barrier Heights
Aaron D Kaplan, Chandra Shahi, Pradeep Bhetwal, et al.
The Journal of Physical Chemistry Letters
|
September 3, 2020
Accurate and Numerically Efficient r<sup>2</sup>SCAN Meta-Generalized Gradient Approximation
James W Furness, Aaron D Kaplan, Jinliang Ning, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
John P Perdew, Adrienn Ruzsinszky, Lucian A Constantin, et al.
The Journal of Chemical Physics
|
January 23, 2022
Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals
James W Furness, Aaron D Kaplan, Jinliang Ning, et al.
The Journal of Physical Chemistry Letters
|
October 19, 2020
Correction to "Accurate and Numerically Efficient r<sup>2</sup>SCAN Meta-Generalized Gradient Approximation"
James W Furness, Aaron D Kaplan, Jinliang Ning, et al.
Journal of the American Chemical Society
|
June 28, 2019
Potential-Induced High-Conductance Transport Pathways through Single-Molecule Junctions
Parisa Yasini, Sepideh Afsari, Haowei Peng, et al.
The Journal of Chemical Physics
|
May 16, 2012
Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: implementation via local hybrids and thermochemical assessment
Robin Haunschild, Mariana M Odashima, Gustavo E Scuseria, et al.
The Journal of Chemical Physics
|
January 17, 2015
Van der Waals coefficients beyond the classical shell model
Jianmin Tao, Yuan Fang, Pan Hao, et al.
The Journal of Chemical Physics
|
March 17, 2007
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
Adrienn Ruzsinszky, John P Perdew, Gábor I Csonka, et al.
Science (New York, N.Y.)
|
May 6, 2017
Response to Comment on "Density functional theory is straying from the path toward the exact functional"
Michael G Medvedev, Ivan S Bushmarinov, Jianwei Sun, et al.
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of 11
Search research articles
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Showing results (51-60 of 101) with videos related to
Sort By:
Page
of 11
Journal of Chemical Theory and Computation
|
January 4, 2023
Understanding Density-Driven Errors for Reaction Barrier Heights
Aaron D Kaplan, Chandra Shahi, Pradeep Bhetwal, et al.
The Journal of Physical Chemistry Letters
|
September 3, 2020
Accurate and Numerically Efficient r<sup>2</sup>SCAN Meta-Generalized Gradient Approximation
James W Furness, Aaron D Kaplan, Jinliang Ning, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
John P Perdew, Adrienn Ruzsinszky, Lucian A Constantin, et al.
The Journal of Chemical Physics
|
January 23, 2022
Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals
James W Furness, Aaron D Kaplan, Jinliang Ning, et al.
The Journal of Physical Chemistry Letters
|
October 19, 2020
Correction to "Accurate and Numerically Efficient r<sup>2</sup>SCAN Meta-Generalized Gradient Approximation"
James W Furness, Aaron D Kaplan, Jinliang Ning, et al.
Journal of the American Chemical Society
|
June 28, 2019
Potential-Induced High-Conductance Transport Pathways through Single-Molecule Junctions
Parisa Yasini, Sepideh Afsari, Haowei Peng, et al.
The Journal of Chemical Physics
|
May 16, 2012
Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: implementation via local hybrids and thermochemical assessment
Robin Haunschild, Mariana M Odashima, Gustavo E Scuseria, et al.
The Journal of Chemical Physics
|
January 17, 2015
Van der Waals coefficients beyond the classical shell model
Jianmin Tao, Yuan Fang, Pan Hao, et al.
The Journal of Chemical Physics
|
March 17, 2007
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
Adrienn Ruzsinszky, John P Perdew, Gábor I Csonka, et al.
Science (New York, N.Y.)
|
May 6, 2017
Response to Comment on "Density functional theory is straying from the path toward the exact functional"
Michael G Medvedev, Ivan S Bushmarinov, Jianwei Sun, et al.
Page
of 11