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The Journal of Physical Chemistry. A
|
May 22, 2014
Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals
Neil Qiang Su, Weitao Yang, Paula Mori-Sánchez, et al.
ACS Applied Materials & Interfaces
|
June 9, 2022
Computational Insight into Metallated Graphynes as Single Atom Electrocatalysts for Nitrogen Fixation
Xiuli Hu, Lixin Xiong, Wei-Hai Fang, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 27, 2022
Revealing intrinsic spin coupling in transition metal-doped graphene
Han Zhou, Xiuli Hu, Wei-Hai Fang, et al.
Journal of Computational Chemistry
|
August 9, 2017
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional
Jun Chen, Neil Qiang Su, Xin Xu, et al.
Journal of Chemical Theory and Computation
|
January 21, 2022
LibSC: Library for Scaling Correction Methods in Density Functional Theory
Yuncai Mei, Jincheng Yu, Zehua Chen, et al.
The Journal of Physical Chemistry Letters
|
September 13, 2017
Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations
Ye Jin, Du Zhang, Zehua Chen, et al.
The Journal of Physical Chemistry. A
|
August 11, 2022
Explicit-by-Implicit Treatment of Natural Orbital Occupations Using First- and Second-Order Optimization Algorithms: A Comparative Study
Yi-Fan Yao, Zhang Zhang, Wei-Hai Fang, et al.
The Journal of Chemical Physics
|
March 2, 2015
H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: validation of the density functionals
Neil Qiang Su, Jun Chen, Zhigang Sun, et al.
The Journal of Physical Chemistry Letters
|
September 1, 2017
Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States
Zehua Chen, Du Zhang, Ye Jin, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Double hybrid functionals and the Π-system bond length alternation challenge: rivaling accuracy of post-HF methods
Michael Wykes, Neil Qiang Su, Xin Xu, et al.
Page
of 6
Search research articles
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Showing results (41-50 of 56) with videos related to
Sort By:
Page
of 6
The Journal of Physical Chemistry. A
|
May 22, 2014
Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals
Neil Qiang Su, Weitao Yang, Paula Mori-Sánchez, et al.
ACS Applied Materials & Interfaces
|
June 9, 2022
Computational Insight into Metallated Graphynes as Single Atom Electrocatalysts for Nitrogen Fixation
Xiuli Hu, Lixin Xiong, Wei-Hai Fang, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 27, 2022
Revealing intrinsic spin coupling in transition metal-doped graphene
Han Zhou, Xiuli Hu, Wei-Hai Fang, et al.
Journal of Computational Chemistry
|
August 9, 2017
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional
Jun Chen, Neil Qiang Su, Xin Xu, et al.
Journal of Chemical Theory and Computation
|
January 21, 2022
LibSC: Library for Scaling Correction Methods in Density Functional Theory
Yuncai Mei, Jincheng Yu, Zehua Chen, et al.
The Journal of Physical Chemistry Letters
|
September 13, 2017
Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations
Ye Jin, Du Zhang, Zehua Chen, et al.
The Journal of Physical Chemistry. A
|
August 11, 2022
Explicit-by-Implicit Treatment of Natural Orbital Occupations Using First- and Second-Order Optimization Algorithms: A Comparative Study
Yi-Fan Yao, Zhang Zhang, Wei-Hai Fang, et al.
The Journal of Chemical Physics
|
March 2, 2015
H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: validation of the density functionals
Neil Qiang Su, Jun Chen, Zhigang Sun, et al.
The Journal of Physical Chemistry Letters
|
September 1, 2017
Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States
Zehua Chen, Du Zhang, Ye Jin, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Double hybrid functionals and the Π-system bond length alternation challenge: rivaling accuracy of post-HF methods
Michael Wykes, Neil Qiang Su, Xin Xu, et al.
Page
of 6