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Frontiers in Chemistry|August 14, 2023
Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTOXinming Qin, Honghui Shang, Jinlong YangJournal of Chemical Theory and Computation|October 27, 2025
Analytical Gradients of Random-Phase Approximation Plus Corrections from Renormalized Single ExcitationsMuhammad N Tahir, Honghui Shang, Xinguo RenJournal of Chemical Theory and Computation|July 8, 2024
Transformer-Based Neural-Network Quantum State Method for Electronic Band Structures of Real SolidsLizhong Fu, Yangjun Wu, Honghui Shang, et al.The Journal of Physical Chemistry Letters|April 17, 2026
First-Principles Approach to Electron-Vibration Interaction in Molecules from an Atomic Orbital Basis: The Allen-Heine-Cardona Theory and BeyondHao-Yu Qi, Honghui Shang, Xinguo Ren, et al.The Journal of Physical Chemistry. A|September 6, 2024
Efficient Structural Relaxation Based on the Random Phase Approximation: Applications to Water ClustersMuhammad N Tahir, Honghui Shang, Jia Li, et al.Physical Chemistry Chemical Physics : PCCP|May 24, 2024
Quantum-centric high performance computing for quantum chemistryJie Liu, Huan Ma, Honghui Shang, et al.Nature Communications|September 29, 2025
Solving the many-electron Schrödinger equation with a transformer-based frameworkHonghui Shang, Chu Guo, Yangjun Wu, et al.Analytical Biochemistry|November 29, 2025
Advances in the detection of azodicarbonamide and the metabolic product semicarbazideZijuan Miao, Bowen Kan, Pan Liu, et al.Chemical Science|March 27, 2023
Multiscale quantum algorithms for quantum chemistryHuan Ma, Jie Liu, Honghui Shang, et al.Journal of Chemical Theory and Computation|August 12, 2022
Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and BenchmarksMuhammad N Tahir, Tong Zhu, Honghui Shang, et al.Pageof 4