Marcel Swart
- The Amsterdam Modeling Suite
2025/04/22 by Evert Jan Baerends, Néstor F. Aguirre, N. Austin +31 · 1 voice · 18 citations
Materials Science · Biochemistry, Genetics and Molecular Biology · Chemical Engineering · #Machine Learning in Materials Science #Protein Structure and Dynamics #Catalysis and Oxidation Reactions
- Optimization of strong and weak coordinates
2006/01/01 by Marcel Swart, F. Matthias Bickelhaupt · 8 citations
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Spectroscopy and Quantum Chemical Studies #Molecular spectroscopy and chirality
- Cu-Promoted ipso-Hydroxylation of sp2 Bonds with Concomitant Aromatic 1,2-Rearrangement Involving a Cu-oxyl-hydroxo Species
2024/10/18 by Sunipa Goswami, Karan Gill, Xinyi Yin +2 · 1 voice · 1 citation
Chemistry · Materials Science · #Metal-Catalyzed Oxygenation Mechanisms #Oxidative Organic Chemistry Reactions #Porphyrin and Phthalocyanine Chemistry
- 10-Fold Increase in Hydrogen Atom Transfer Reactivity for a Series of S = 1 FeIV═O Complexes Over the S = 2 [(TQA)FeIV═O]2+ Complex via Entropic Lowering of Reaction Barriers by Secondary Sphere Cycloalkyl Substitution
2024/12/19 by Abhishek Das, Nabhendu Pal, Jin Xiong +4 · 1 voice · 2 citations
Chemistry · Medicine · Biochemistry, Genetics and Molecular Biology · #Metal-Catalyzed Oxygenation Mechanisms #Metal complexes synthesis and properties #Photosynthetic Processes and Mechanisms