Blog Archives

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons

Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting

Metal–Metal Bonding in Actinide Dimers: U₂ and U₂^–

Using Redox-Active Ligands to Generate Actinide Ligand Radical Species

Singlet-to-Triplet Spin Transitions Facilitate Selective 1-Butene Formation during Ethylene Dimerization in Ni(II)-MFU-4/

Machine-Learned Energy Functionals for Multiconfigurational Wave Functions

Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in Fe₃O-Based MIL-Type Metal–Organic Frameworks: A Density Functional Theory Study

Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal–Organic Framework Nodes