Blog Archives

Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO₄⁻

Structure and Dynamics of Zr₆O₈ Metal–Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction

Excitation Spectra of Retinal by Multiconfiguration Pair-Density Functional Theory

MC-PDFT can calculate singlet–triplet splittings of organic diradicals

Transition States of Spin-Forbidden Reactions

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis