Journal Article (70)
2016
Journal Article
138 (28), pp. 8862 - 8874 (2016)
Spectroscopic Evidence for the Two C–H-Cleaving Intermediates of Aspergillus nidulans Isopenicillin N Synthase. Journal of the American Chemical Society
Journal Article
55 (11), pp. 5438 - 5444 (2016)
Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps. Inorganic Chemistry
Journal Article
55 (8), pp. 3853 - 3864 (2016)
Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases. Inorganic Chemistry
Journal Article
55 (7), pp. 3468 - 3474 (2016)
Electronic Structures of the [Fe(N2)(SiPiPr3)]+1/0/–1 Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States. Inorganic Chemistry 2015
Journal Article
54 (15), pp. 7192 - 7198 (2015)
Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study. Inorganic Chemistry
Journal Article
6 (5), pp. 2909 - 2921 (2015)
Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(IV) complexes. Chemical Science
Journal Article
25 (4), pp. 103 - 109 (2015)
Bio-inspired mechanistic insights into CO2 reduction. Current Opinion in Chemical Biology 2014
Journal Article
53 (14), pp. 7500 - 7507 (2014)
The Mechanism of Homogeneous CO2 Reduction by Ni(cyclam): Product Selectivity, Concerted Proton–Electron Transfer and C–O Bond Cleavage. Inorganic Chemistry
Journal Article
43 (16), pp. 6079 - 6086 (2014)
Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C–H bond oxidation by high-valent iron-oxo and -nitrido complexes. Dalton Transactions 2013
Journal Article
15 (21), pp. 8017 - 8030 (2013)
Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(IV)–oxo cores. Physical Chemistry Chemical Physics
Journal Article
52 (7), pp. 3976 - 3984 (2013)
Hydrogen-Bonding Effects on the Reactivity of [X–FeIII–O–FeIV═O] (X = OH, F) Complexes toward C–H Bond Cleavage. Inorganic Chemistry 2012
Journal Article
134 (50), pp. 20352 - 20364 (2012)
Reversible C–C Bond Formation between Redox-Active Pyridine Ligands in Iron Complexes. Journal of the American Chemical Society
Journal Article
8 (7), pp. 2344 - 2351 (2012)
How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero-Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand-Field Analysis. Journal of Chemical Theory and Computation
Journal Article
18 (21), pp. 6555 - 6567 (2012)
Electronic Structure Analysis of the Oxygen‐Activation Mechanism by FeII‐ and α‐Ketoglutarate (αKG)‐Dependent Dioxygenases. Chemistry – A European Journal
Journal Article
3 (5), pp. 1600 - 1611 (2012)
Oxygen activation in extradiol catecholate dioxygenases – a density functional study. Chemical Science
Journal Article
51 (5), pp. 2793 - 2805 (2012)
Electronic Structure of Nickel(II) and Zinc(II) Borohydrides from Spectroscopic Measurements and Computational Modeling. Inorganic Chemistry 2011
Journal Article
16 (8), pp. 821 - 829 (2011)
Correlated wavefunction methods in bioinorganic chemistry. Journal of Biological Inorganic Chemistry
Journal Article
108 (4), pp. 1228 - 1233 (2011)
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C–H bond activation transition state. Proceedings of the National Academy of Sciences of the United States of America 2010
Journal Article
49 (33), pp. 5717 - 5720 (2010)
Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes. Angewandte Chemie International Edition
Journal Article
132 (13), pp. 4739 - 4751 (2010)
Cryoreduction of the NO-Adduct of Taurine:α-Ketoglutarate Dioxygenase (TauD) Yields an Elusive {FeNO}8 Species. Journal of the American Chemical Society