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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 BeyondXiang Li, Wenna Ai, Neil Qiang SuThe Journal of Physical Chemistry. A|July 3, 2025
Dynamic Coordination Modulation Governs Enantioselectivity in Rhodium-Catalyzed Hydrogenation with Mono- and Bidentate Phosphine LigandsZhike Yang, Wenna Ai, Neil Qiang SuThe Journal of Physical Chemistry. A|May 28, 2025
Unveiling the Delicate Balance of Polarity and Strain Effect in Determining the Site-Selective Intramolecular Hydrogen Atom TransfersZhonghua Hao, Wenna Ai, Neil Qiang SuThe Journal of Chemical Physics|November 7, 2023
Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicalsWenna Ai, Neil Qiang Su, Wei-Hai FangThe Journal of Physical Chemistry Letters|January 22, 2021
The Role of Range-Separated Correlation in Long-Range Corrected Hybrid FunctionalsWenna Ai, Wei-Hai Fang, Neil Qiang SuThe Journal of Physical Chemistry Letters|February 14, 2022
Functional-Based Description of Electronic Dynamic and Strong Correlation: Old Issues and New InsightsWenna Ai, Wei-Hai Fang, Neil Qiang SuThe 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 pHXiuli Hu, Xiang Li, Neil Qiang SuInorganic 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> 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 XuPageof 1,092