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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.
Article20 days agoElectronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory
Chen Zhou, Matthew R. Hermes, Dihua Wu, Jie J. Bao, Riddhish Pandharkar, Daniel S. King, Dayou Zhang, Thais R. Scott, Aleksandr O. Lykhin, Laura Gagliardi, Donald G Truhlar (2022). Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory. , 13(26), DOI: https://doi.org/10.1039/d2sc01022d.
Article20 days agoSubvalence Orbitals and Diffuse Functions in Accurate Electronic Structure Calculations: Insights from Nitrogenase Fe–S Dimer Clusters
Dayou Zhang, Maryam Mansoori Kermani, Donald G Truhlar (2025). Subvalence Orbitals and Diffuse Functions in Accurate Electronic Structure Calculations: Insights from Nitrogenase Fe–S Dimer Clusters. , 16(33), DOI: https://doi.org/10.1021/acs.jpclett.5c02068.
Article20 days agoElectronic structure of methyl radical photodissociation
Aiswarya M. Parameswaran, Dayou Zhang, Donald G Truhlar (2025). Electronic structure of methyl radical photodissociation. , 97(10), DOI: https://doi.org/10.1515/pac-2025-0546.
Article20 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.
Article20 days ago