Blog Archives

Mechanism of Benzene Hydroxylation on Tri-Iron Oxo-Centered Cluster-Based Metal–Organic Frameworks

QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations

Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory

Multiconfiguration Pair-Density Functional Theory for Vertical Excitation Energies in Actinide Molecules

Linearized Pair-Density Functional Theory for Vertical Excitation Energies

Sustainable Electronic Structure Software for Everyone, Everywhere

Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-Decker Dimeric Cr(II) Complex

Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding

Three Future Directions for Metal–Organic Frameworks

Challenge of Small Energy Differences in Metal–Organic Framework Reactivity