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Journal of Chemical Theory and Computation|December 17, 2008
QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate IsomeraseHao Hu, Zhenyu Lu, Weitao Yang
The Journal of Physical Chemistry. A|June 17, 2010
Efficient construction of nonorthogonal localized molecular orbitals in large systemsGanglong Cui, Weihai Fang, Weitao Yang
Biomedical Materials (Bristol, England)|November 3, 2020
ROS-responsive probes for low-background optical imaging: a reviewYan Xu, Weitao Yang, Bingbo Zhang
Frontiers in Chemistry|January 11, 2021
Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction ApproachXiaolong Yang, Xiao Zheng, Weitao Yang
Journal of Chemical Theory and Computation|July 12, 2023
Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé ApproximationHao Hu, Weitao Yang, Shubin Liu
The Journal of Chemical Physics|July 23, 2004
Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymesLi Xie, Haiyan Liu, Weitao Yang
The Journal of Physical Chemistry Letters|July 26, 2021
Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional TheoryYuncai Mei, Zehua Chen, Weitao Yang
The Journal of Physical Chemistry Letters|July 1, 2021
Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy CalculationJiachen Li, Zehua Chen, Weitao Yang
The Journal of Chemical Physics|December 17, 2015
Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionalsChen Li, Jianfeng Lu, Weitao Yang
The Journal of Chemical Physics|June 9, 2026
Velocity gauge for oscillator strength in ΔSCF theoryYang Shen, Yichen Fan, Weitao Yang
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