Blog Archives

Cu[Ni(2,3-pyrazinedithiolate)₂] Metal–Organic Framework for Electrocatalytic Hydrogen Evolution

Modeling Metal Influence on the Gate Opening in ZIF-8 Materials

Importance of Lattice Constants in QM/MM Calculations on Metal–Organic Frameworks

Localized Active Space Pair-Density Functional Theory

A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation

Multiconfiguration Density-Coherence Functional Theory

Machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials discovery

Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings

Role of Triplet States in the Photodynamics of Aniline

Multiconfiguration Pair-Density Functional Theory