State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics
Tuning the properties of Zr6O8 nodes in the metal organic framework UiO-66 by selection of node-bound ligands and linkers
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes
Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides
Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method