Showing results (141-150 of 927) with videos related to
Sort By:
Pageof 93
The Journal of Chemical Physics|June 4, 2026
Eliminating delocalization error through localized orbital scaling correction with orbital relaxation from linear responseYichen Fan, Jincheng Yu, Jiayi Du, et al.The Journal of Chemical Physics|October 3, 2014
Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studiesYang Yang, Degao Peng, Jianfeng Lu, et al.Thescientificworldjournal|July 2, 2014
A dynamic ensemble framework for mining textual streams with class imbalanceGe Song, Yunming YeThe Journal of Chemical Physics|July 21, 2004
Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactionsHaiyan Liu, Zhenyu Lu, G Andres Cisneros, et al.The Journal of Physical Chemistry. B|March 24, 2009
Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculationsJerry M Parks, Hao Hu, Johannes Rudolph, et al.The Journal of Physical Chemistry. A|December 28, 2018
Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham CalculationsYuncai Mei, Chen Li, Neil Qiang Su, et al.Journal of the American Chemical Society|March 9, 2006
Designing molecules by optimizing potentialsMingliang Wang, Xiangqian Hu, David N Beratan, et al.Biophysical Journal|November 1, 2020
Piecewise All-Atom SMD Simulations Reveal Key Secondary Structures in Luciferase Unfolding PathwayPan Zhang, David Wang, Weitao Yang, et al.Biomacromolecules|November 9, 2022
Mechanical Unfolding and Refolding of NanoLuc via Single-Molecule Force Spectroscopy and Computer SimulationsDimitra Apostolidou, Pan Zhang, Weitao Yang, et al.Journal of Chemical Theory and Computation|November 20, 2025
Electronic Excitation Energy Calculations with Configuration Interaction Based on Nonorthogonal Localized Molecular OrbitalsFeng Long Gu, Daoling Peng, Liang Peng, et al.Pageof 93