Blog Archives

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

Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings

Resolving Confined ⁷Li Dynamics of Uranyl Peroxide Capsule U₂₄

Self-Interaction Error in Density Functional Theory: An Appraisal