Showing results (1-10 of 68) with videos related to
Sort By:
Pageof 7
The Journal of Physical Chemistry. A|August 29, 2024
Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation OptimizationsYi-Fan Yao, Neil Qiang SuThe Journal of Physical Chemistry Letters|July 16, 2021
Handling Ensemble N-Representability Constraint in Explicit-by-Implicit MannerYi-Fan Yao, Wei-Hai Fang, Neil Qiang SuThe Journal of Physical Chemistry Letters|March 5, 2026
Adaptive Sampling of Singularities and Long Tails for Monte Carlo Integration of Electron CorrelationMeng Yan, Ziying Yuan, Yi-Fan Yao, 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 StudyYi-Fan Yao, Zhang Zhang, Wei-Hai Fang, et al.Inorganic Chemistry|April 14, 2025
From Li2CO3 to Li2C2O4: Understanding Discharge Product Decomposition in Li-CO2 BatteriesLixin Xiong, Neil Qiang SuThe 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 functionalsNeil Qiang Su, Xin XuJournal of Chemical Theory and Computation|November 18, 2015
Integration approach at the second-order perturbation theory: applications to ionization potential and electron affinity calculationsNeil Qiang Su, Xin XuJournal of Chemical Theory and Computation|March 25, 2016
Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity CalculationsNeil Qiang Su, Xin XuThe Journal of Physical Chemistry Letters|May 7, 2019
Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional TheoryNeil Qiang Su, Xin XuPageof 7