Blog Archives

Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding-Based Equation-of-Motion Coupled-Cluster Method

Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems

A US Perspective on Closing the Carbon Cycle to Defossilize Difficult-to-Electrify Segments of Our Economy

Deep Learning for Molecular Orbitals

Catalytic, Spectroscopic, and Theoretical Studies of Fe₄S₄-Based Coordination Polymers as Heterogenous Coupled Proton–Electron Transfer Mediators for Electrocatalysis

Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory

Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal–Organic Framework

Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations

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