Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces
Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal Organic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol
Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)2] by Gas Adsorption
Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment
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