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Journal of Chemical Theory and Computation|November 19, 2015
Anchor Points Reactive Potential for Bond-Breaking ReactionsKe R Yang, Xuefei Xu, Donald G TruhlarJournal of Chemical Theory and Computation|November 19, 2015
Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell AtomsXuefei Xu, Ke R Yang, Donald G TruhlarJournal of Chemical Theory and Computation|November 20, 2015
Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of PhenolXuefei Xu, Ke R Yang, Donald G TruhlarJournal of the American Chemical Society|October 29, 2014
Photodissociation dynamics of phenol: multistate trajectory simulations including tunnelingXuefei Xu, Jingjing Zheng, Ke R Yang, et al.Journal of Chemical Theory and Computation|November 19, 2015
Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their CationsSijie Luo, Boris Averkiev, Ke R Yang, et al.Journal of Chemical Theory and Computation|November 26, 2015
Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic CompoundsXuefei Xu, Donald G TruhlarJournal of Chemical Theory and Computation|November 24, 2015
Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition MetalsXuefei Xu, Donald G TruhlarAccounts of Chemical Research|May 21, 2014
Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinatesBo Wang, Ke R Yang, Xuefei Xu, et al.Journal of the American Chemical Society|June 18, 2015
Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized ConformationsXuefei Xu, Jingjing Zheng, Donald G TruhlarJournal of the American Chemical Society|August 28, 2020
Low-Pressure Limit of Competitive Unimolecular ReactionsRui Ming Zhang, Xuefei Xu, Donald G TruhlarPageof 73