Blog Archives

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

Combined Quantum Mechanical and Molecular Mechanical Method for Metal-Organic Frameworks: Proton Topologies of NU-1000

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN