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Results: 136

Marcel Swart
Bond orders in metalloporphyrins
Theor. Chem. Acc., 2020, 139, 160
DOI: 10.1007/s00214-020-02667-z
Keywords: Chemical bonding, Computational chemistry, Method development, Molecular similarity

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

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.201812758
Keywords: 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/c9dt00570f
Keywords: 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.9b02737
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy, Homogeneous catalysis

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

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.8b00870
Keywords: 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.7b03559
Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, 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

Filip Vlahovic, Maja Gruden, Marcel Swart
Rotating Iron and Titanium Sandwich Complexes
Chem. Eur. J., 2018, 24, 5070-5073
DOI: 10.1002/chem.201704829
Keywords: Chemical bonding, Density Functional Theory, Organometallics

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