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The last 5 uploaded publications
Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane
Ruiqing Lei, Yinan Shu, Xiaorui Zhao, Donald G Truhlar, Xuefei Xu (2026). Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane. , 22(1), DOI: https://doi.org/10.1021/acs.jctc.5c01696.
Article11 days agoImprovement of Fourteen Coupled Global Potential Energy Surfaces of 3A′ States of O + O2
Xiaorui Zhao, Yinan Shu, Qinghui Meng, Jie J. Bao, Xuefei Xu, Donald G Truhlar (2025). Improvement of Fourteen Coupled Global Potential Energy Surfaces of 3A′ States of O + O2. , DOI: https://doi.org/10.26434/chemrxiv-2025-zlkz5.
Preprint11 days agoImprovement of Fourteen Coupled Global Potential Energy Surfaces of <sup>3</sup> <i>A′</i> States of O + O <sub>2</sub>
Xiaorui Zhao, Yinan Shu, Qinghui Meng, Jie J. Bao, Xuefei Xu, Donald G Truhlar (2025). Improvement of Fourteen Coupled Global Potential Energy Surfaces of <sup>3</sup> <i>A′</i> States of O + O <sub>2</sub>. , 129(13), DOI: https://doi.org/10.1021/acs.jpca.5c00464.
Article11 days agoNonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation
Xiaorui Zhao, Isabella C. D. Merritt, Ruiqing Lei, Yinan Shu, Denis Jacquemin, Linyao Zhang, Xuefei Xu, Morgane Vacher, Donald G Truhlar (2023). Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation. , 19(19), DOI: https://doi.org/10.1021/acs.jctc.3c00813.
Article11 days agoDirect Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops
Xiaorui Zhao, Yinan Shu, Linyao Zhang, Xuefei Xu, Donald G Truhlar (2023). Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops. , 19(6), DOI: https://doi.org/10.1021/acs.jctc.2c01260.
Article11 days ago