Blog Archives

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

State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine

Lead-Free Double Perovskites Cs₂InCuCl₆ and (CH₃NH₃)₂InCuCl₆: Electronic, Optical, and Electrical Properties

Introduction: Computational Design of Catalysts from Molecules to Materials

Metal-Organic Frameworks with Metal Catecholates for O₂/N₂ Separation

Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems