Blog Archives

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

A Porous Crystalline Nitrone-Linked Covalent Organic Framework

Validation of the Cossee-Arlman Mechanism for Propylene Oligomerization on Ni/UiO-66

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry