Blog Archives

OpenMolcas: From Source Code to Insight

On-Top Ratio for Atoms and Molecules

Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides

Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis

Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects

Nature of the 1¹B_u and 2¹A_g Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness

Multiple Bonds in Uranium–Transition Metal Complexes

In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal–Organic Framework

Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems