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
A US perspective on closing the carbon cycle to defossilize difficult-to-electrify segments of our economy
Catalytic, Spectroscopic, and Theoretical Studies of Fe4S4-Based Coordination Polymers as Heterogenous Coupled Proton–Electron Transfer Mediators for Electrocatalysis
Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal–Organic Framework