Blog Archives

Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene

Combining Wave Function Methods with Density Functional Theory for Excited States

Theoretical Investigation of Plutonium-Based Single-Molecule Magnets

State-interaction pair-density functional theory

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P₄ to Two P₂

Cerium Metal-Organic Framework for Photocatalysis

Formal Nickelate(−I) Complexes Supported by Group 13 Ions

Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT

Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO₂ Hydrogenation