Blog Archives

A Homoleptic Fe(IV) Ketimide Complex with a Low-Lying Excited State

Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces

Pinpointing the Onset of Water Harvesting in Reticular Frameworks from Structure

Competitive Valerate Binding Enables RuO₂-Mediated Butene Electrosynthesis in Water

Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods

High-Temperature Water Adsorption Isotherms and Ambient Temperature Water Diffusion Rates on Water Harvesting Metal–Organic Frameworks

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