Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu
Tuning Catalytic Sites on Zr6O8 Metal Organic Framework Nodes via Ligand and Defect Chemistry probed with t-Butyl Alcohol Dehydration to Isobutylene
Precise Control of Cu Nanoparticle Size and Catalytic Activity through Pore Templating in Zr Metal–Organic Frameworks
Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol