Blog Archives

Shaping the Water-Harvesting Behavior of Metal–Organic Frameworks Aided by Fine-Tuned GPT Models

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