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The last 5 uploaded publications
Dual-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.
Article11 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.
Article11 days agoBioinspired Cu(II) Defect Sites in ZIF-8 for Selective Methane Oxidation
Ying Yang, Siriluk Kanchanakungwankul, Suman Bhaumik, Qing Ma, Sol Ahn, Donald G Truhlar, Joseph T. Hupp (2023). Bioinspired Cu(II) Defect Sites in ZIF-8 for Selective Methane Oxidation. , 145(40), DOI: https://doi.org/10.1021/jacs.3c06981.
Article11 days agoParametrically Managed Activation Function for Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential
Farideh Badichi Akher, Yinan Shu, Zoltán Varga, Suman Bhaumik, Donald G Truhlar (2023). Parametrically Managed Activation Function for Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential. , 127(24), DOI: https://doi.org/10.1021/acs.jpca.3c02627.
Article11 days ago