Blog Archives

Unveiling the Role of Surface Ir-Oxo Species in O₂ Evolution at IrO₂ Electrocatalysts via Embedded Cluster Multireference Calculations

Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory

Divergent Bimetallic Mechanisms in Copper(II)-Mediated C–C, N–N, and O–O Oxidative Coupling Reactions

Harvesting Water from Air with High-Capacity, Stable Furan-Based Metal–Organic Frameworks

Quantum-Centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

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