Peroxo and oxo intermediates in mononuclear nonheme iron enzymes and related active sites
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journal
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February 2009 |
Unique Properties and Reactivity of High-Valent Manganese−Oxo versus Manganese−Hydroxo in the Salen Platform
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journal
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July 2010 |
Electronic Structure and Reactivity of a Well-Defined Mononuclear Complex of Ti(II)
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journal
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October 2015 |
Comparison of FeIV?O Heme and Non-heme Species: Electronic Structures, Bonding, and Reactivities
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journal
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April 2005 |
The ORCA program system: The ORCA program system
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journal
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June 2011 |
A Mononuclear Non-Heme Manganese(IV)–Oxo Complex Binding Redox-Inactive Metal Ions
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journal
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January 2013 |
Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies
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journal
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July 2013 |
Active Species of Nonheme Iron and Manganese-Catalyzed Oxidations
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journal
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May 2013 |
Catalytic Mechanisms of Fe(II)- and 2-Oxoglutarate-dependent Oxygenases
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journal
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July 2015 |
Manganese Catalyzed C–H Halogenation
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journal
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May 2015 |
-Frontier molecular orbitals in S = 2 ferryl species and elucidation of their contributions to reactivity
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journal
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August 2012 |
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state
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journal
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January 2011 |
Time-dependent density functional theory for radicals
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journal
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March 1999 |
First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity
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journal
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October 2009 |
Tuning the reactivity of mononuclear nonheme manganese( iv )-oxo complexes by triflic acid
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journal
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January 2015 |
Electronic Structure of the Ferryl Intermediate in the α-Ketoglutarate Dependent Non-Heme Iron Halogenase SyrB2: Contributions to H Atom Abstraction Reactivity
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journal
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April 2016 |
Excited state potential energy surfaces and their interactions in Fe IV O active sites
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journal
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January 2014 |
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
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journal
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November 1998 |
N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant
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journal
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December 2001 |
A Theory for Bioinorganic Chemical Reactivity of Oxometal Complexes and Analogous Oxidants: The Exchange and Orbital-Selection Rules
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journal
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December 2012 |
Introduction of n -electron valence states for multireference perturbation theory
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journal
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June 2001 |
High-valent nonheme iron-oxo complexes: Synthesis, structure, and spectroscopy
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journal
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January 2013 |
C−H Bond Cleavage with Reductants: Re-Investigating the Reactivity of Monomeric Mn III/IV −Oxo Complexes and the Role of Oxo Ligand Basicity
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journal
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March 2009 |
Green Challenges of Catalysis via Iron(IV)oxo and Iron(V)oxo Species
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book
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January 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
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journal
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January 2013 |
Kinetics of hydrogen abstraction by active metal hydroxo and oxo intermediates: revealing their unexpected similarities in the transition state
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journal
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January 2012 |
Understanding the Oxidative Relationships of the Metal Oxo, Hydroxo, and Hydroperoxide Intermediates with Manganese(IV) Complexes Having Bridged Cyclams: Correlation of the Physicochemical Properties with Reactivity
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journal
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November 2012 |
Substrate positioning controls the partition between halogenation and hydroxylation in the aliphatic halogenase, SyrB2
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journal
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October 2009 |
A Highly Reactive Mononuclear Non-Heme Manganese(IV)–Oxo Complex That Can Activate the Strong C–H Bonds of Alkanes
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journal
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December 2011 |
Characterization of an Oxo(porphyrinato)manganese(IV) Complex by X-ray Absorption Spectroscopy
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journal
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February 1995 |
A new mixing of Hartree–Fock and local density‐functional theories
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journal
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January 1993 |
Spectroscopic and Quantum Chemical Studies on Low-Spin Fe IV O Complexes: Fe−O Bonding and Its Contributions to Reactivity
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journal
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December 2007 |
Role of metal–oxo complexes in the cleavage of C–H bonds
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journal
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January 2011 |
Substrate Placement Influences Reactivity in Non-heme Fe(II) Halogenases and Hydroxylases
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journal
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February 2013 |
Understanding the Selectivity of a Moderate Oxidation Catalyst: Hydrogen Abstraction by a Fully Characterized, Activated Catalyst, the Robust Dihydroxo Manganese(IV) Complex of a Bridged Cyclam
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journal
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February 2007 |
Spectroscopic and Quantum Chemical Characterization of the Electronic Structure and Bonding in a Non-Heme Fe IV O Complex
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journal
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May 2004 |
Two interconverting Fe(IV) intermediates in aliphatic chlorination by the halogenase CytC3
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journal
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January 2007 |
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
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journal
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August 1992 |
Status of Reactive Non-Heme Metal–Oxygen Intermediates in Chemical and Enzymatic Reactions
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journal
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August 2014 |
Mononuclear nonheme iron( iv )–oxo and manganese( iv )–oxo complexes in oxidation reactions: experimental results prove theoretical prediction
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journal
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January 2015 |
Oxidation Reactions with Bioinspired Mononuclear Non-Heme Metal-Oxo Complexes
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journal
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June 2016 |
High-valent metal-oxo intermediates in energy demanding processes: from dioxygen reduction to water splitting
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journal
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April 2015 |
Overview on Theoretical Studies Discriminating the Two-Oxidant Versus Two-State-Reactivity Models for Substrate Monoxygenation by Cytochrome P450 Enzymes
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journal
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October 2013 |
Spectroscopic and Computational Studies of a Ni + −CO Model Complex: Implications for the Acetyl-CoA Synthase Catalytic Mechanism
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journal
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January 2003 |
The two oxidized forms of the trinuclear Cu cluster in the multicopper oxidases and mechanism for the decay of the native intermediate
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journal
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August 2007 |
MCD C -Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S ≥ 1 / 2 . Applications to S = 1 / 2 and S = 5 / 2
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journal
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April 1999 |
Factors Controlling the Chemoselectivity in the Oxidation of Olefins by Nonheme Manganese(IV)-Oxo Complexes
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journal
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August 2016 |
Evidence for a Precursor Complex in CH Hydrogen Atom Transfer Reactions Mediated by a Manganese(IV) Oxo Complex
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journal
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April 2011 |
X-Band Electron Paramagnetic Resonance Comparison of Mononuclear Mn IV -oxo and Mn IV -hydroxo Complexes and Quantum Chemical Investigation of Mn IV Zero-Field Splitting
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journal
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March 2016 |
Density‐functional thermochemistry. III. The role of exact exchange
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journal
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April 1993 |
Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications
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journal
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December 2010 |
Magnetic circular dichroism and computational study of mononuclear and dinuclear iron( iv ) complexes
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journal
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January 2015 |
Water as an Oxygen Source: Synthesis, Characterization, and Reactivity Studies of a Mononuclear Nonheme Manganese(IV) Oxo Complex
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journal
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September 2010 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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journal
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January 1988 |
Distinct Reactivity Differences of Metal Oxo and Its Corresponding Hydroxo Moieties in Oxidations: Implications from a Manganese(IV) Complex Having Dihydroxide Ligand
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journal
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June 2011 |
Spectroscopic properties and reactivity of a mononuclear oxomanganese(iv) complex
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journal
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January 2013 |
A Rational Basis for the Axial Ligand Effect in C−H Oxidation by [MnO(porphyrin)(X)] + (X = H 2 O, OH − , O 2− ) from a DFT Study
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journal
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September 2008 |
Tuning Reactivity and Mechanism in Oxidation Reactions by Mononuclear Nonheme Iron(IV)-Oxo Complexes
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journal
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February 2014 |
Oxo- and Hydroxomanganese(IV) Adducts: A Comparative Spectroscopic and Computational Study
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journal
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August 2010 |
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
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journal
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March 1998 |
Activation of Dioxygen by Iron and Manganese Complexes: A Heme and Nonheme Perspective
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journal
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August 2016 |
Parallel and Competitive Pathways for Substrate Desaturation, Hydroxylation, and Radical Rearrangement by the Non-heme Diiron Hydroxylase AlkB
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journal
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December 2012 |
Hydride transfer from NADH analogues to a nonheme manganese( iv )–oxo complex via rate-determining electron transfer
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journal
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January 2014 |
Do spin state and spin density affect hydrogen atom transfer reactivity?
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journal
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January 2014 |
Toward the Synthesis of More Reactive S = 2 Non-Heme Oxoiron(IV) Complexes
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journal
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July 2015 |
Structural modeling of iron halogenases: synthesis and reactivity of halide-iron( iv )-oxo compounds
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journal
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January 2014 |
Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers
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journal
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February 2009 |
Time-dependent density functional theory within the Tamm–Dancoff approximation
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journal
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December 1999 |
Synthetic Mononuclear Nonheme Iron–Oxygen Intermediates
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journal
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July 2015 |
Bleach and oxidation catalysis by manganese–1,4,7-triazacylononane complexes and hydrogen peroxide
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journal
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May 2006 |
Chemo- and stereoselective CH oxidations and epoxidations/cis-dihydroxylations with H2O2, catalyzed by non-heme iron and manganese complexes
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journal
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July 2012 |
Mn K-Edge X-ray Absorption Studies of Oxo- and Hydroxo-manganese(IV) Complexes: Experimental and Theoretical Insights into Pre-Edge Properties
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journal
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May 2014 |
A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions
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book
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January 2011 |
Understanding C-H bond oxidations: H. and H- transfer in the oxidation of toluene by permanganate
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journal
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September 1995 |
Influence of Ligand Architecture on Oxidation Reactions by High-Valent Nonheme Manganese Oxo Complexes Using Water as a Source of Oxygen
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journal
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December 2014 |
Elucidation of the Fe(iv)=O intermediate in the catalytic cycle of the halogenase SyrB2
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journal
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July 2013 |
Understanding Hydrogen Atom Transfer: From Bond Strengths to Marcus Theory
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journal
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January 2011 |
Electron-transfer properties of high-valent metal-oxo complexes
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journal
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May 2013 |
Electronic Structure and Spectroscopic Properties of Mononuclear Manganese(III) Schiff Base Complexes: A Systematic Study on [Mn( acen )X] Complexes by EPR, UV/vis, and MCD Spectroscopy (X = Hal, N CS)
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journal
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February 2013 |
n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
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journal
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November 2002 |
A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
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journal
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July 2006 |
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
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journal
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April 1994 |
Theory Revealing Unusual Non-Rebound Mechanisms Responsible for the Distinct Reactivities of O═Mn IV ═O and [HO–Mn IV –OH] 2+ in C–H Bond Activation
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journal
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April 2016 |
Substrate-Triggered Formation and Remarkable Stability of the C−H Bond-Cleaving Chloroferryl Intermediate in the Aliphatic Halogenase, SyrB2
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journal
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May 2009 |
Oxidative Reactivity Difference among the Metal Oxo and Metal Hydroxo Moieties: pH Dependent Hydrogen Abstraction by a Manganese(IV) Complex Having Two Hydroxide Ligands
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journal
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December 2008 |
Theoretical Investigations into C–H Bond Activation Reaction by Nonheme Mn IV O Complexes: Multistate Reactivity with No Oxygen Rebound
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journal
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September 2012 |
Nature's Inventory of Halogenation Catalysts: Oxidative Strategies Predominate
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journal
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June 2006 |
Preparation and Properties of a Monomeric Mn IV −Oxo Complex
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journal
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July 2006 |
Dioxygen Activation at Mononuclear Nonheme Iron Active Sites: Enzymes, Models, and Intermediates
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journal
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February 2004 |
High-spin Mn–oxo complexes and their relevance to the oxygen-evolving complex within photosystem II
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journal
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April 2015 |
Applications of Transition-Metal Catalysts to Textile and Wood-Pulp Bleaching
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journal
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January 2006 |