Publications

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Results: 7

Rachel Trammell, Lorenzo D’Amore, Alexandra Cordova, Pavel Polunin, Nan Xie, Maxime A. Siegler, Paola Belanzoni, Marcel Swart, Isaac Garcia-Bosch
Directed Hydroxylation of sp² and sp³ C–H Bonds Using Stoichiometric Amounts of Cu and H₂ O₂
Inorg. Chem., 2019, 58, 7584-7592
DOI: 10.1021/acs.inorgchem.9b00901
Keywords: Catalysis, Density Functional Theory, Oxidation, Reaction mechanisms, Homogeneous catalysis

Juan Chen, Apparao Draksharapu, Davide Angelone, Duenpen Unjaroen, Sandeep K. Padamati, Ronald Hage, Marcel Swart, Carole Duboc, Wesley R. Browne
H₂O₂ Oxidation by FeIII-OOH Intermediates and its Impact on Catalytic Efficiency
ACS Catal., 2018, 8, 9665–9674
DOI: 10.1021/acscatal.8b02326
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Homogeneous catalysis

Daniel F.A.R. Dourado, Marcel Swart, Alexandra Teresa Pires Carvalho
Why the flavin dinucleotide cofactor needs to be covalently linked to Complex II of the electron transport chain for conversion of FADH2 to FAD
Chem. Eur. J., 2018, 24, 5246-5252
DOI: 10.1002/chem.201704622
Keywords: Computational chemistry, Metalloproteins, Electron and energy transfer, Reaction mechanisms, Molecular Dynamics simulations

Trevor A. Hamlin, Marcel Swart, F. Matthias Bickelhaupt
Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
ChemPhysChem, 2018, 19, 1315
DOI: 10.1002/cphc.201701363
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Paolo Pirovano, Abigail R. Berry, Marcel Swart, Aidan R. McDonald
Indirect evidence for a Ni^III–oxyl oxidant in the reaction of a Ni^{II complex with peracid}
Dalton Trans., 2018, 246-250, 47
DOI: 10.1039/C7DT03316H
Keywords: Catalysis, High-valent metal complexes, Reaction mechanisms, Computational chemistry, Homogeneous catalysis

Khashayar Rajabimoghadam, Yousef Darwish, Umyeena Bashir, Dylan Pitman, Sidney Eichelberger, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch
Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-bonding Groups
J. Am. Chem. Soc., 2018, 140, 16625-16634
DOI: 10.1021/jacs.8b08748
Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Spectroscopy, Homogeneous catalysis

Kallol Ray, Marcel Swart, Wonwoo Nam, Jason England, Eckhard Bill, Erik R. Farquhar, Mi Yoo, Kumaran Elumalai, Yong-Min Lee, Xenia Engelmann, Inés Monte Pérez
A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocylic Ligand
Angew. Chem. Int. Ed., 2017, 56, 14384–14388
DOI: 10.1002/anie.201707872
Keywords: Catalysis, High-valent metal complexes, Reaction mechanisms, Computational chemistry, Homogeneous catalysis