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The Journal of Chemical Physics
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November 12, 2013
A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0
Neil Qiang Su, Carlo Adamo, Xin Xu
The Journal of Physical Chemistry Letters
|
September 16, 2024
Exploring Nitrogen Reduction Reaction Mechanisms with Graphyne-Confined Single-Atom Catalysts: A Computational Study Incorporating Electrode Potential and pH
Xiuli Hu, Xiang Li, Neil Qiang Su
Proceedings of the National Academy of Sciences of the United States of America
|
September 12, 2018
Describing strong correlation with fractional-spin correction in density functional theory
Neil Qiang Su, Chen Li, Weitao Yang
JACS Au
|
July 5, 2022
Describing Chemical Reactivity with Frontier Molecular Orbitalets
Jincheng Yu, Neil Qiang Su, Weitao Yang
The Journal of Physical Chemistry Letters
|
June 28, 2017
Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation
Du Zhang, Neil Qiang Su, Weitao Yang
Journal of Chemical Theory and Computation
|
October 27, 2025
A Benchmark Database for Spin-Flip Gap Calculations in Single- and Multireference Systems Using ΔDFT and Beyond
Xiang Li, Wenna Ai, Neil Qiang Su
Journal of Computational Chemistry
|
May 18, 2013
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment
Neil Qiang Su, Igor Ying Zhang, Xin Xu
The Journal of Physical Chemistry Letters
|
August 16, 2023
The Role of Self-Catalysis Induced by Co Doping in Nonaqueous Li-O<sub>2</sub> Batteries
Lixin Xiong, Neil Qiang Su, Wei-Hai Fang
The Journal of Chemical Physics
|
November 7, 2023
Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals
Wenna Ai, Neil Qiang Su, Wei-Hai Fang
The Journal of Physical Chemistry Letters
|
January 22, 2021
The Role of Range-Separated Correlation in Long-Range Corrected Hybrid Functionals
Wenna Ai, Wei-Hai Fang, Neil Qiang Su
Page
of 6
Search research articles
Search
Showing results (21-30 of 56) with videos related to
Sort By:
Page
of 6
The Journal of Chemical Physics
|
November 12, 2013
A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0
Neil Qiang Su, Carlo Adamo, Xin Xu
The Journal of Physical Chemistry Letters
|
September 16, 2024
Exploring Nitrogen Reduction Reaction Mechanisms with Graphyne-Confined Single-Atom Catalysts: A Computational Study Incorporating Electrode Potential and pH
Xiuli Hu, Xiang Li, Neil Qiang Su
Proceedings of the National Academy of Sciences of the United States of America
|
September 12, 2018
Describing strong correlation with fractional-spin correction in density functional theory
Neil Qiang Su, Chen Li, Weitao Yang
JACS Au
|
July 5, 2022
Describing Chemical Reactivity with Frontier Molecular Orbitalets
Jincheng Yu, Neil Qiang Su, Weitao Yang
The Journal of Physical Chemistry Letters
|
June 28, 2017
Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation
Du Zhang, Neil Qiang Su, Weitao Yang
Journal of Chemical Theory and Computation
|
October 27, 2025
A Benchmark Database for Spin-Flip Gap Calculations in Single- and Multireference Systems Using ΔDFT and Beyond
Xiang Li, Wenna Ai, Neil Qiang Su
Journal of Computational Chemistry
|
May 18, 2013
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment
Neil Qiang Su, Igor Ying Zhang, Xin Xu
The Journal of Physical Chemistry Letters
|
August 16, 2023
The Role of Self-Catalysis Induced by Co Doping in Nonaqueous Li-O<sub>2</sub> Batteries
Lixin Xiong, Neil Qiang Su, Wei-Hai Fang
The Journal of Chemical Physics
|
November 7, 2023
Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals
Wenna Ai, Neil Qiang Su, Wei-Hai Fang
The Journal of Physical Chemistry Letters
|
January 22, 2021
The Role of Range-Separated Correlation in Long-Range Corrected Hybrid Functionals
Wenna Ai, Wei-Hai Fang, Neil Qiang Su
Page
of 6