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The last 5 uploaded publications
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen
Yinan Shu, Joanna Kryven, Antonio G. S. de Oliveira‐Filho, Linyao Zhang, Guoliang Song, Shaohong Li, Rubén Meana‐Pañeda, Bina Fu, Joel M. Bowman, Donald G Truhlar (2019). Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen. , 151(10), DOI: https://doi.org/10.1063/1.5111547.
Article10 days agoDual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics
Suman Bhaumik, Dayou Zhang, Yinan Shu, Donald G Truhlar (2025). Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics. , 21(5), DOI: https://doi.org/10.1021/acs.jctc.4c01546.
Article10 days agoDiabatic States of Molecules
Yinan Shu, Zoltán Varga, Siriluk Kanchanakungwankul, Linyao Zhang, Donald G Truhlar (2022). Diabatic States of Molecules. , 126(7), DOI: https://doi.org/10.1021/acs.jpca.1c10583.
Article10 days agoSemiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(<i>A</i><sup>2</sup>Σ<sup>+</sup>) by H<sub>2</sub> Based on an Improved Full‐Dimensional Ab Initio Diabatic Potential Energy Matrix
Shanyu Han, Antonio G. S. de Oliveira‐Filho, Yinan Shu, Donald G Truhlar, Hua Guo (2022). Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(<i>A</i><sup>2</sup>Σ<sup>+</sup>) by H<sub>2</sub> Based on an Improved Full‐Dimensional Ab Initio Diabatic Potential Energy Matrix. , 23(8), DOI: https://doi.org/10.1002/cphc.202200039.
Article10 days agoAutomated Learning of a Dense Manifold of Electronic States and Electronic Energy Transfer and Reactions in Singlet O Collisions with N2
Qinghui Meng, Yinan Shu, Zoltán Varga, Dayou Zhang, Donald G Truhlar (2025). Automated Learning of a Dense Manifold of Electronic States and Electronic Energy Transfer and Reactions in Singlet O Collisions with N2. , DOI: https://doi.org/10.26434/chemrxiv-2025-9bvmr.
Article10 days ago