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The Journal of Chemical Physics|November 26, 2008
Optimized effective potentials from arbitrary basis setsTim Heaton-Burgess, Weitao YangJournal of Physics. Condensed Matter : an Institute of Physics Journal|August 1, 2014
Linear-scaling quantum calculations using non-orthogonal localized molecular orbitalsSteven K Burger, Weitao YangProceedings of the National Academy of Sciences of the United States of America|June 15, 2026
Fractional charge density functional theory elucidates electro-inductive and electric field effects at electrochemical interfacesJun-Hyeong Kim, Weitao YangThe Journal of Chemical Physics|July 21, 2004
Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential methodMingliang Wang, Zhenyu Lu, Weitao YangJournal of the American Chemical Society|October 9, 2008
Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylaseHao Hu, Amy Boone, Weitao YangPhysical Chemistry Chemical Physics : PCCP|December 22, 2009
Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitalsGanglong Cui, Weihai Fang, Weitao YangJournal of Chemical Theory and Computation|August 24, 2016
Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural NetworksLin Shen, Jingheng Wu, Weitao YangThe Journal of Physical Chemistry. B|December 18, 2018
Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning ModelsPan Zhang, Lin Shen, Weitao YangJournal of Chemical Theory and Computation|May 18, 2013
Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru2+-Ru3+ Self-Exchange Electron TransferXiancheng Zeng, Xiangqian Hu, Weitao YangThe Journal of Chemical Physics|February 9, 2021
Describing polymer polarizability with localized orbital scaling correction in density functional theoryYuncai Mei, Nathan Yang, Weitao YangPageof 93