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Results: 11

Lorenzo D’Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart
Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios
Chem. Commun. , 2020, 56, 12146-12149
DOI: 10.1039/d0cc04995f
Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spin states

Pascal Vermeeren, Thomas Hansen, Paul Jansen, Marcel Swart, Trevor A. Hamlin, F. Matthias Bickelhaupt
A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition
Chem. Eur. J., 2020, 26, 15538-15548
DOI: 10.1002/chem.202003831
Keywords: Computational chemistry, Density Functional Theory, Reaction mechanisms

Saikat Banerjee, Apparao Draksharapu, Patrick Crossland, Ruixi Fan, Yisong Guo, Marcel Swart, Lawrence Que
Sc3+-promoted O–O bond cleavage of a (μ-1,2-peroxo)diiron(III) species formed from an iron(II) precursor and O2 to generate a complex with an FeIV2(μ-O)2 core
J. Am. Chem. Soc., 2020, 142, 4285-4297
DOI: 10.1021/jacs.9b12081
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Homogeneous catalysis

Marcel Swart
Dealing with spin states in computational organometallic catalysis
Top. Organomet. Chem, 2020, 67, 191-226
DOI: 10.1007/3418_2020_49
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Reaction mechanisms, Spin states

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