Blog Archives

A Hybrid Meta On-Top Functional for Multiconfiguration Pair-Density Functional Theory

Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory

Symmetry is the Key to the Design of Reticular Frameworks

The Next Twenty Years of the Journal of Chemical Theory and Computation

The Localized Active Space Method with Unitary Selective Coupled Cluster

A Homoleptic Fe(IV) Ketimide Complex with a Low-Lying Excited State

Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces

Pinpointing the Onset of Water Harvesting in Reticular Frameworks from Structure

Competitive Valerate Binding Enables RuO₂-Mediated Butene Electrosynthesis in Water

Distinguishing Homolytic vs Heterolytic Bond Dissociation of Phenylsulfonium Cations with Localized Active Space Methods