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Publications
Results: 12
Xenia Engelmann, Deesha D. Malik, Teresa Corona, Katrin Warm, Erik R. Farquhar, Marcel Swart, Wonwoo Nam, Kallol Ray
Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide
Angew. Chem. Int. Ed., 2019, 58, 4012-4016
DOI: 10.1002/anie.201812758Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis
Abril C. Castro, Heike Fliegl, Michele Cascella, Trygve Helgaker, Michal Repisky, Stanislav Komorovsky, María Angeles Medrano, Adoracion Gomez Quiroga, Marcel Swart
Four-Component Relativistic 31P NMR Calculations for trans Platinum(II) Complexes: Importance of the Solvent and Dynamics in Spectral Simulations
Dalton Trans., 2019, 48, 8076-8083
DOI: 10.1039/c9dt00570fKeywords: Chemical bonding, Computational chemistry, Spectroscopy
Jorn D. Steen, Stepan Stepanovic, Mahsa Parvizian, Johannes W. de Boer, Ronald Hage, Juan Chen, Marcel Swart, Maja Gruden, Wesley R. Browne
Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation
Inorg. Chem., 2019, 58, 14924−14930
DOI: 10.1021/acs.inorgchem.9b02737Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy, Homogeneous catalysis
Stepan Stepanovic, Matija Zlatar, Marcel Swart, Maja Gruden
The Irony of Manganocene – An Interplay Between the Jahn-Teller Effect and Close Lying Electronic and Spin States
J. Chem. Inf. Model., 2019, 59, 1806-1810
DOI: 10.1021/acs.jcim.8b00870Keywords: Chemical bonding, Computational chemistry, Supramolecular chemistry, Spin states
Maria Letizia Merlini, George J. P. Britovsek, Marcel Swart, Paola Belanzoni
Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism
ACS Catal., 2018, 8, 2944-2958
DOI: 10.1021/acscatal.7b03559Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, 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.201704622Keywords: 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.201701363Keywords: 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 NiIII–oxyl oxidant in the reaction of a NiII complex with peracid
Dalton Trans., 2018, 246-250, 47
DOI: 10.1039/C7DT03316HKeywords: Catalysis, High-valent metal complexes, Reaction mechanisms, Computational chemistry, 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.201707872Keywords: Catalysis, High-valent metal complexes, Reaction mechanisms, Computational chemistry, Homogeneous catalysis
Sandeep K. Padamati, Davide Angelone, Apparao Draksharapu, Gloria Primi, David James Martin, Moniek Tromp, Marcel Swart, Wesley R. Browne
Transient Formation and Reactivity of a High Valent Nickel(IV) Oxido Complex
J. Am. Chem. Soc., 2017, 139, 8718-8724
DOI: 10.1021/jacs.7b04158Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis