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The last 5 uploaded publications
Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory
Dihua Wu, Chen Zhou, Jie J. Bao, Laura Gagliardi, Donald G Truhlar (2022). Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory. , 18(4), DOI: https://doi.org/10.1021/acs.jctc.1c01115.
Article49 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.
Article49 days agoNew Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States
Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, Donald G Truhlar (2023). New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States. , 19(9), DOI: https://doi.org/10.1021/acs.jctc.2c01173.
Article49 days agoHow Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?
Dihua Wu, Donald G Truhlar (2021). How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?. , 17(7), DOI: https://doi.org/10.1021/acs.jctc.1c00162.
Article49 days agoCalculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory
Chen Zhou, Dihua Wu, Laura Gagliardi, Donald G Truhlar (2021). Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory. , 17(8), DOI: https://doi.org/10.1021/acs.jctc.1c00208.
Article49 days ago