Blog Archives

Resolving Confined ⁷Li Dynamics of Uranyl Peroxide Capsule U₂₄

Self-Interaction Error in Density Functional Theory: An Appraisal

Computational Study of Structural and Electronic Properties of Lead-Free CsMI₃ Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba)

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

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