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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.
Article14 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.
Article14 days agoNonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping
Yinan Shu, Linyao Zhang, Xiye Chen, Shaozeng Sun, Yudong Huang, Donald G Truhlar (2022). Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping. , 18(3), DOI: https://doi.org/10.1021/acs.jctc.1c01080.
Article14 days agoRecommendation of Orbitals for <i>G</i><sub>0</sub><i>W</i><sub>0</sub> Calculations on Molecules and Crystals
Linyao Zhang, Yinan Shu, Chang Xing, Xiye Chen, Shaozeng Sun, Yudong Huang, Donald G Truhlar (2022). Recommendation of Orbitals for <i>G</i><sub>0</sub><i>W</i><sub>0</sub> Calculations on Molecules and Crystals. , 18(6), DOI: https://doi.org/10.1021/acs.jctc.2c00242.
Article14 days agoNonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing
Linyao Zhang, Yinan Shu, Suman Bhaumik, Xiye Chen, Shaozeng Sun, Yudong Huang, Donald G Truhlar (2022). Nonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing. , 18(12), DOI: https://doi.org/10.1021/acs.jctc.2c00801.
Article14 days ago