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Journal 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 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 TruhlarNature Computational Science|January 4, 2024
The landscape of computational approaches for artificial photosynthesisKe R Yang, Gregory W Kyro, Victor S BatistaJournal 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.The Journal of Chemical Physics|August 2, 2013
Global ab initio ground-state potential energy surface of N4Yuliya Paukku, Ke R Yang, Zoltan Varga, et al.Journal of Chemical Theory and Computation|November 22, 2015
Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation CoordinateKe R Yang, Amrit Jalan, William H Green, et al.Journal of the American Chemical Society|May 24, 2021
Is Deprotonation of the Oxygen-Evolving Complex of Photosystem II during the S<sub>1</sub> → S<sub>2</sub> Transition Suppressed by Proton Quantum Delocalization?Ke R Yang, K V Lakshmi, Gary W Brudvig, 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.The Journal of Chemical Physics|July 24, 2017
Potential energy surfaces of quintet and singlet O<sub>4</sub>Yuliya Paukku, Ke R Yang, Zoltan Varga, et al.Pageof 5