Blog Archives

Strongly Correlated States of Transition Metal Spin Defects: The Case of an Iron Impurity in Aluminum Nitride

Non-unitary Variational Quantum Eigensolver with the Localized Active Space Method and Cost Mitigation

The 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