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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.
Article50 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.
Article50 days agoMulticonfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings
Gautam D. Stroscio, Chen Zhou, Donald G Truhlar, Laura Gagliardi (2022). Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings. , 126(24), DOI: https://doi.org/10.1021/acs.jpca.2c02347.
Article50 days agoMulti-state pair-density functional theory
Jie J. Bao, Chen Zhou, Zoltán Varga, Siriluk Kanchanakungwankul, Laura Gagliardi, Donald G Truhlar (2020). Multi-state pair-density functional theory. , 224(0), DOI: https://doi.org/10.1039/d0fd00037j.
Article50 days agoCompressed-State Multistate Pair-Density Functional Theory
Jie J. Bao, Chen Zhou, Donald G Truhlar (2020). Compressed-State Multistate Pair-Density Functional Theory. , 16(12), DOI: https://doi.org/10.1021/acs.jctc.0c00908.
Article50 days ago