Comparing the Reaction Profiles of Single Iron Catalytic Sites in Enzymes and in Reticular Frameworks for Methane-to-Methanol Oxidation
Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction
Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory
Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis
High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal–Organic-Framework-Supported Catalyst Design