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Results: 4

Juan Chen, Apparao Draksharapu, Davide Angelone, Duenpen Unjaroen, SandeepK. Padamati, Ronald Hage, Marcel Swart, Carole Duboc, WesleyR. 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, Spectroscopy

Khashayar Rajabimoghadam, Yousef Darwish, Umyeena Bashir, Dylan Pitman, Sidney Eichelberger, MaximeA. 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, [], ASAP-
DOI: 10.1021/jacs.8b08748
Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Spectroscopy

Sandeep K. Padamati, Davide Angelone, Apparao Draksharapu, Gloria Primi, David James Martin, Moniek Tromp, Marcel Swart, and 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.7b04158
Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Spectroscopy

Abril Castro, Marcel Swart and Célia Fonseca Guerra
Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A–T and A–U Base Pairs
Phys. Chem. Chem. Phys., 2017, 19, 13496-13502
DOI: 10.1039/C7CP00397H
Keywords: Chemical bonding, Computational chemistry, Spectroscopy, Density Functional Theory



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