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Physical Review Letters
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December 3, 2024
Rigorous Formalization of Orbital Functionals
Neil Qiang Su
Inorganic Chemistry
|
April 14, 2025
From Li<sub>2</sub>CO<sub>3</sub> to Li<sub>2</sub>C<sub>2</sub>O<sub>4</sub>: Understanding Discharge Product Decomposition in Li-CO<sub>2</sub> Batteries
Lixin Xiong, Neil Qiang Su
The Journal of Physical Chemistry. A
|
October 8, 2014
Error accumulations in adhesive energies of dihydrogen molecular chains: performances of the XYG3 type of doubly hybrid density functionals
Neil Qiang Su, Xin Xu
Journal of Chemical Theory and Computation
|
November 18, 2015
Integration approach at the second-order perturbation theory: applications to ionization potential and electron affinity calculations
Neil Qiang Su, Xin Xu
Journal of Chemical Theory and Computation
|
March 25, 2016
Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations
Neil Qiang Su, Xin Xu
The Journal of Physical Chemistry Letters
|
May 7, 2019
Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory
Neil Qiang Su, Xin Xu
Annual Review of Physical Chemistry
|
February 23, 2017
Development of New Density Functional Approximations
Neil Qiang Su, Xin Xu
Chemical Communications (Cambridge, England)
|
October 7, 2016
Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals
Neil Qiang Su, Xin Xu
Journal of Chemical Theory and Computation
|
February 2, 2026
Multi-Objective Optimization of Approximate Functionals via Implicit Interdependency Modeling
Ziying Yuan, Neil Qiang Su
The Journal of Chemical Physics
|
May 17, 2014
Construction of a parameter-free doubly hybrid density functional from adiabatic connection
Neil Qiang Su, Xin Xu
Page
of 6
Search research articles
Search
Showing results (1-10 of 56) with videos related to
Sort By:
Page
of 6
Physical Review Letters
|
December 3, 2024
Rigorous Formalization of Orbital Functionals
Neil Qiang Su
Inorganic Chemistry
|
April 14, 2025
From Li<sub>2</sub>CO<sub>3</sub> to Li<sub>2</sub>C<sub>2</sub>O<sub>4</sub>: Understanding Discharge Product Decomposition in Li-CO<sub>2</sub> Batteries
Lixin Xiong, Neil Qiang Su
The Journal of Physical Chemistry. A
|
October 8, 2014
Error accumulations in adhesive energies of dihydrogen molecular chains: performances of the XYG3 type of doubly hybrid density functionals
Neil Qiang Su, Xin Xu
Journal of Chemical Theory and Computation
|
November 18, 2015
Integration approach at the second-order perturbation theory: applications to ionization potential and electron affinity calculations
Neil Qiang Su, Xin Xu
Journal of Chemical Theory and Computation
|
March 25, 2016
Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations
Neil Qiang Su, Xin Xu
The Journal of Physical Chemistry Letters
|
May 7, 2019
Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory
Neil Qiang Su, Xin Xu
Annual Review of Physical Chemistry
|
February 23, 2017
Development of New Density Functional Approximations
Neil Qiang Su, Xin Xu
Chemical Communications (Cambridge, England)
|
October 7, 2016
Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals
Neil Qiang Su, Xin Xu
Journal of Chemical Theory and Computation
|
February 2, 2026
Multi-Objective Optimization of Approximate Functionals via Implicit Interdependency Modeling
Ziying Yuan, Neil Qiang Su
The Journal of Chemical Physics
|
May 17, 2014
Construction of a parameter-free doubly hybrid density functional from adiabatic connection
Neil Qiang Su, Xin Xu
Page
of 6