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Publications
Results: 26
Mayukh Bhadra, Therese Albert, Alicja Franke, Verena Josef, Ivana Ivanović-Burmazović, Marcel Swart, Pierre Moënne-Loccoz, Kenneth D. Karlin
Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono- and Dinitrosyl SpeciesEn Route to a Cupric Hyponitrite Intermediate
J. Am. Chem. Soc., 2023, 145, 2230-2242
DOI: 10.1021/jacs.2c09874Keywords: Computational chemistry, Reaction mechanisms, Spectroscopy
Erik Díaz-Cervantes, Juvencio Robles, Miquel Solà, Marcel Swart
The peptide bond rupture mechanism in the serine proteases: an in silico sequential scale models study
Phys. Chem. Chem. Phys., 2023, 25, 8043-8049
DOI: 10.1039/D2CP04872HKeywords: Computational chemistry, Confined space, Reaction mechanisms
Charafa Souilah, SergioA.V. Jannuzzi, Derya Demirbas, Sergei Ivlev, Marcel Swart, Serena DeBeer, Alicia Casitas
Synthesis of FeIII and FeIV Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano‐Transfer One‐Electron Oxidants
Angew. Chem. Int. Ed., 2022, 61, e202201699
DOI: 10.1002/anie.202201699Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Organometallics, Spectroscopy
Tong Wu, Khashayar Rajabimoghadam, Ankita Puri, DavidD. Hebert, YiLin Qiu, Sidney Eichelberger, MaximeA. Siegler, Marcel Swart, MichaelP. Hendrich, Isaac Garcia-Bosch
A 4H+ /4e– Electron-Coupled-Proton Buffer Based on a Mononuclear Cu Complex
J. Am. Chem. Soc., 2022, 144, 16905-16915
DOI: 10.1021/jacs.2c05454Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms
Kallol Ray, Katrin Warm, Alice Paskin, Uwe Kuhlmann, Eckhard Bill, Marcel Swart, Michael Haumann, Holger Dau, Peter Hildebrandt
A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C‐H bond Oxidation Reactions
Angew. Chem. Int. Ed., 2021, 60, 6752-6756
DOI: 10.1002/anie.202015896Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy
Kallol Ray, Katrin Warm, Inés Monte Pérez, Uwe Kuhlmann, Peter Hildebrandt, Erik Farquhar, Marcel Swart
Stable, but still reactive – investigations on the effects of Lewis acid binding on copper nitrene intermediates
Z. Anorg. Allg. Chem., 2021, 647, 1495-1502
DOI: 10.1002/zaac.202100092Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy
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.202003831Keywords: Computational chemistry, Density Functional Theory, Reaction mechanisms
Abril Castro, Adrian Romero-Rivera, Sílvia Osuna, K. N. Houk, Marcel Swart
Computatuonal NMR spectra of o-benzyne and stable guests and their hemicarceplexes
Chem. Eur. J., 2020, 26, 2626-2634
DOI: 10.1002/chem.201904756Keywords: Computational chemistry, Confined space, Nanocages, Spectroscopy, Supramolecular chemistry
Olga A. Stasyuk, Miquel Solà, Marcel Swart, Célia Fonseca Guerra, Tadeusz Marek Krygowski, Halina Szatylowicz
Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
ChemPhysChem, 2020, 21, 2112-2126
DOI: 10.1002/cphc.202000434Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Supramolecular chemistry
Dustin Kass, Teresa Corona, Katrin Warm, Beatrice Braun-Cula, Uwe Kuhlmann, Eckhard Bill, Stefan Mebs, Marcel Swart, Holger Dau, Michael Haumann, Peter Hildebrandt, Kallol Ray
Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O2 at an Iron(II)-Cyclam Center
J. Am. Chem. Soc., 2020, 142, 5924-5928
DOI: 10.1021/jacs.9b13756Keywords: Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy