Blog Archives

Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in Fe₃O-Based MIL-Type Metal–Organic Frameworks: A Density Functional Theory Study

Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal–Organic Framework Nodes

Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory

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