A comprehensive test set of epoxidation rate constants for iron(iv)–oxo porphyrin cation radical complexes

Dramatic Influence of an Anionic Donor on the Oxygen-Atom Transfer Reactivity of a MnV-Oxo Complex

(2014) Heather M. Neu et al.   CHEMISTRY-A EUROPEAN JOURNAL

New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals

(2014) Thomas Weymuth et al.   Journal of Chemical Theory and Computation

Long-Range Electron Transfer Triggers Mechanistic Differences between Iron(IV)-Oxo and Iron(IV)-Imido Oxidants

(2014) Suresh Kumar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparison of the Reactivity of Nonheme Iron(IV)-Oxo versus Iron(IV)-Imido Complexes: Which is the Better Oxidant?

(2013) Anil Kumar Vardhaman et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational modelling of oxygenation processes in enzymes and biomimetic model complexes

(2013) Sam P. de Visser et al.   CHEMICAL COMMUNICATIONS

Quantum Mechanics/Molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes

(2013) Matthew G. Quesne et al.   CHEMISTRY-A EUROPEAN JOURNAL

Does Hydrogen-Bonding Donation to Manganese(IV)-Oxo and Iron(IV)-Oxo Oxidants Affect the Oxygen-Atom Transfer Ability? A Computational Study

(2013) Reza Latifi et al.   CHEMISTRY-A EUROPEAN JOURNAL

Rationalization of the Barrier Height forp-Z-styrene Epoxidation by Iron(IV)-Oxo Porphyrin Cation Radicals with Variable Axial Ligands

(2013) Devesh Kumar et al.   INORGANIC CHEMISTRY

Nonheme ferric hydroperoxo intermediates are efficient oxidants of bromide oxidation

(2011) Anil Kumar Vardhaman et al.   CHEMICAL COMMUNICATIONS

Cytochromes P450 as useful biocatalysts: addressing the limitations

(2011) Elaine O'Reilly et al.   CHEMICAL COMMUNICATIONS

Biomimetic Oxidation Reactions of a Naked Manganese(V)-Oxo Porphyrin Complex

(2011) Francesco Lanucara et al.   CHEMISTRY-A EUROPEAN JOURNAL

Naked Five-Coordinate FeIII(NO) Porphyrin Complexes: Vibrational and Reactivity Features

(2011) Francesco Lanucara et al.   INORGANIC CHEMISTRY

DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?

(2011) Mariusz Radoń et al.   Journal of Chemical Theory and Computation

Unique Structural and Electronic Features of Perferryl–Oxo Oxidant in Cytochrome P450

(2011) Hiroshi Isobe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Does Compound I Vary Significantly between Isoforms of Cytochrome P450?

(2011) Richard Lonsdale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular probes of the mechanism of cytochrome P450. Oxygen traps a substrate radical intermediate

(2010) Harriet L.R. Cooper et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Anilinic N-Oxides Support Cytochrome P450-Mediated N-Dealkylation through Hydrogen-Atom Transfer

(2010) Kenneth M. Roberts et al.   CHEMISTRY-A EUROPEAN JOURNAL

Cytochromes P450: exploiting diversity and enabling application as biocatalysts

(2010) Gideon Grogan   CURRENT OPINION IN CHEMICAL BIOLOGY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Probing ‘Spin-Forbidden’ Oxygen-Atom Transfer: Gas-Phase Reactions of Chromium−Porphyrin Complexes

(2010) Maria Elisa Crestoni et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

What Factors Influence the Rate Constant of Substrate Epoxidation by Compound I of Cytochrome P450 and Analogous Iron(IV)-Oxo Oxidants?

(2010) Devesh Kumar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cytochrome P450 Compound I: Capture, Characterization, and C-H Bond Activation Kinetics

(2010) J. Rittle et al.   SCIENCE

Hydrocarbon Hydroxylation by Cytochrome P450 Enzymes

(2009) Paul R. Ortiz de Montellano   CHEMICAL REVIEWS

Selective Activation of Alkanes by Gas-Phase Metal Ions†

(2009) Jana Roithová et al.   CHEMICAL REVIEWS

Spectroscopic and Mechanistic Studies on Oxidation Reactions Catalyzed by the Functional Model SR Complex for Cytochrome P450: Influence of Oxidant, Substrate, and Solvent

(2009) Natalya Hessenauer-Ilicheva et al.   CHEMISTRY-A EUROPEAN JOURNAL

How Does the Axial Ligand of Cytochrome P450 Biomimetics Influence the Regioselectivity of Aliphatic versus Aromatic Hydroxylation?

(2009) Sam P. de Visser et al.   CHEMISTRY-A EUROPEAN JOURNAL

Olefin-Dependent Discrimination between Two Nonheme HOFeVO Tautomeric Species in Catalytic H2O2Epoxidations

(2009) Anna Company et al.   CHEMISTRY-A EUROPEAN JOURNAL

Factors That Affect the Nature of the Final Oxidation Products in “Peroxo-Shunt” Reactions of Iron-Porphyrin Complexes

(2009) Alicja Franke et al.   CHEMISTRY-A EUROPEAN JOURNAL

Oxygen-Atom Transfer by a Naked Manganese(V)-Oxo-Porphyrin Complex Reveals Axial Ligand Effect

(2009) Maria Elisa Crestoni et al.   CHEMISTRY-A EUROPEAN JOURNAL

Effect of Porphyrin Ligands on the Regioselective Dehydrogenation versus Epoxidation of Olefins by Oxoiron(IV) Mimics of Cytochrome P450

(2009) Devesh Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Catalytic Reactivity of aMeso-N-Substituted Corrole and Evidence for a High-Valent Iron−Oxo Species

(2009) Amanda J. McGown et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trends in Substrate Hydroxylation Reactions by Heme and Nonheme Iron(IV)-Oxo Oxidants Give Correlations between Intrinsic Properties of the Oxidant with Barrier Height

(2009) Sam P. de Visser   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Biochemical and structural characterization of CYP124: A methyl-branched lipid  -hydroxylase from Mycobacterium tuberculosis

(2009) J. B. Johnston et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Manganese Catalysts with Molecular Recognition Functionality for Selective Alkene Epoxidation

(2008) Jonathan F. Hull et al.   INORGANIC CHEMISTRY

Probing the Compound I-like Reactivity of a Bare High-Valent Oxo Iron Porphyrin Complex:  The Oxidation of Tertiary Amines

(2008) Barbara Chiavarino et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Iron(II) Complexes with Bio-Inspired N,N,O Ligands as Oxidation Catalysts: Olefin Epoxidation andcis-Dihydroxylation

(2007) Pieter C. A. Bruijnincx et al.   CHEMISTRY-A EUROPEAN JOURNAL

Epoxidation and 1,2-Dihydroxylation of Alkenes by a Nonheme Iron Model System − DFT Supports the Mechanism Proposed by Experiment

(2007) Peter Comba et al.   INORGANIC CHEMISTRY