Blog Archives

Role of Electron Correlation Beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation

A Fluorescent-Protein Spin Qubit

Carbon Dioxide Capture from Open Air Using Covalent Organic Frameworks

Fragment-Based Initialization for Quantum Subspace Methods

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