Dioxygen Activation by Metalloenzymes and Models
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July 2007 |
The biology and chemistry of high-valent iron–oxo and iron–nitrido complexes
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January 2012 |
High-valent iron in chemical and biological oxidations
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April 2006 |
Status of Reactive Non-Heme Metal–Oxygen Intermediates in Chemical and Enzymatic Reactions
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August 2014 |
Stabilization of mononuclear five-coordinate iron(IV)
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July 1990 |
A Putative Monooxygenase Mimic Which Functions via Well-Disguised Free Radical Chemistry1
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November 1997 |
Aqueous FeIVO: Spectroscopic Identification and Oxo-Group Exchange
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A Thiolate-Ligated Nonheme Oxoiron(IV) Complex Relevant to Cytochrome P450
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November 2005 |
Chemical and Spectroscopic Evidence for an FeV-Oxo Complex
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February 2007 |
Formation, Structure, and EPR Detection of a High Spin Fe IV —Oxo Species Derived from Either an Fe III —Oxo or Fe III —OH Complex
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September 2010 |
A mononuclear nonheme iron(iv)-oxo complex which is more reactive than cytochrome P450 model compound I
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January 2011 |
The Road to Non-Heme Oxoferryls and Beyond †
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July 2007 |
High-Valent Iron(IV)–Oxo Complexes of Heme and Non-Heme Ligands in Oxygenation Reactions
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July 2007 |
Crystallographic and Spectroscopic Characterization of a Nonheme Fe(IV)&cjs0811;O Complex
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February 2003 |
An FeIVO complex of a tetradentate tripodal nonheme ligand
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March 2003 |
Evidence for Hydrogen Abstraction from C1 of Taurine by the High-Spin Fe(IV) Intermediate Detected during Oxygen Activation by Taurine:α-Ketoglutarate Dioxygenase (TauD)
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October 2003 |
Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from Escherichia coli and Its His99Ala Ligand Variant
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May 2007 |
Spectroscopic and Quantum Chemical Studies on Low-Spin Fe IV O Complexes: Fe−O Bonding and Its Contributions to Reactivity
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December 2007 |
Peroxo and oxo intermediates in mononuclear nonheme iron enzymes and related active sites
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February 2009 |
Two-State Reactivity in Alkane Hydroxylation by Non-Heme Iron−Oxo Complexes
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June 2006 |
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state
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January 2011 |
Mononuclear (Nitrido)iron(V) and (Oxo)iron(IV) Complexes via Photolysis of [(cyclam-acetato)Fe III (N 3 )] + and Ozonolysis of [(cyclam-acetato)Fe III (O 3 SCF 3 )] + in Water/Acetone Mixtures ‡
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November 2000 |
Reactive Intermediates in Oxygenation Reactions with Mononuclear Nonheme Iron Catalysts
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January 2009 |
Ab Initio QM/MM Calculations Show an Intersystem Crossing in the Hydrogen Abstraction Step in Dealkylation Catalyzed by AlkB
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May 2013 |
Alternative Pathway for the Reaction Catalyzed by DNA Dealkylase AlkB from Ab Initio QM/MM Calculations
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October 2014 |
Reactivity of Aqueous Fe(IV) in Hydride and Hydrogen Atom Transfer Reactions
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October 2004 |
The Role of Equatorial and Axial Ligands in Promoting the Activity of Non-Heme Oxidoiron(IV) Catalysts in Alkane Hydroxylation
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July 2007 |
A Synthetic High-Spin Oxoiron(IV) Complex: Generation, Spectroscopic Characterization, and Reactivity
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May 2009 |
Theoretical predictions of a highly reactive non-heme Fe(iv)O complex with a high-spin ground state
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January 2010 |
A More Reactive Trigonal-Bipyramidal High-Spin Oxoiron(IV) Complex with a cis-Labile Site
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August 2011 |
Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites
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May 2014 |
Experiment and Theory Reveal the Fundamental Difference between Two-State and Single-State Reactivity Patterns in Nonheme FeIVO versus RuIVO Oxidants
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April 2008 |
A Two-State Reactivity Rationale for Counterintuitive Axial Ligand Effects on the CH Activation Reactivity of Nonheme FeIVO Oxidants
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February 2008 |
Two-State Reactivity as a New Concept in Organometallic Chemistry §
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March 2000 |
An anatomy of the two-state reactivity concept: Personal reminiscences in memoriam of Detlef Schröder
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November 2013 |
Non-Heme Fe(IV)–Oxo Intermediates
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July 2007 |
The First Direct Characterization of a High-Valent Iron Intermediate in the Reaction of an α-Ketoglutarate-Dependent Dioxygenase: A High-Spin Fe(IV) Complex in Taurine/α-Ketoglutarate Dioxygenase (TauD) from Escherichia coli †
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June 2003 |
Direct spectroscopic detection of a C-H-cleaving high-spin Fe(IV) complex in a prolyl-4-hydroxylase
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September 2006 |
Two interconverting Fe(IV) intermediates in aliphatic chlorination by the halogenase CytC3
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January 2007 |
Direct Spectroscopic Evidence for a High-Spin Fe(IV) Intermediate in Tyrosine Hydroxylase
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September 2007 |
Evidence for an Alternative to the Oxygen Rebound Mechanism in C–H Bond Activation by Non-Heme Fe IV O Complexes
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December 2012 |
Fatty acid desaturases: selecting the dehydrogenation channel
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January 2004 |
Oxygen Economy of Cytochrome P450: What Is the Origin of the Mixed Functionality as a Dehydrogenase−Oxidase Enzyme Compared with Its Normal Function?
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March 2004 |
Diverting non-haem iron catalysed aliphatic C–H hydroxylations towards desaturations
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January 2011 |
Computational enzymology
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January 2010 |
Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities
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August 2011 |
Quantum Mechanical Modeling of Catalytic Processes
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July 2011 |
A Theory for Bioinorganic Chemical Reactivity of Oxometal Complexes and Analogous Oxidants: The Exchange and Orbital-Selection Rules
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December 2012 |
Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents
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December 2010 |
The Fundamental Role of Exchange-Enhanced Reactivity in CH Activation by S=2 Oxo Iron(IV) Complexes
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March 2010 |
Relationships between bond energies in coordinatively unsaturated and coordinatively saturated transition-metal complexes: a quantitative guide for single, double, and triple bonds
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October 1988 |
Density Functional Theory of Electronic Structure
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January 1996 |
Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation
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June 2013 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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July 2007 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
Accurate Coulomb-fitting basis sets for H to Rn
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January 2006 |
Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals
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December 2011 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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November 1994 |
Attractive Noncovalent Interactions in the Mechanism of Grubbs Second-Generation Ru Catalysts for Olefin Metathesis
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May 2007 |
Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods
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January 2009 |
Ligand Effects on the Regioselectivity of Rhodium-Catalyzed Hydroformylation: Density Functional Calculations Illuminate the Role of Long-Range Noncovalent Interactions
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August 2014 |
Performances of DFT methods implemented in G09 for simulations of the dispersion-dominated CH-π in ligand–protein complex: A case study with glycerol-GDH
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March 2015 |
The Right Computational Recipe for Olefin Metathesis with Ru-Based Catalysts: The Whole Mechanism of Ring-Closing Olefin Metathesis
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September 2014 |
Dispersion Makes the Difference: Bisligated Transition States Found for the Oxidative Addition of Pd(P t Bu 3 ) 2 to Ar-OSO 2 R and Dispersion-Controlled Chemoselectivity in Reactions with Pd[P( i Pr)( t Bu 2 )] 2
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December 2014 |
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
- Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
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https://doi.org/10.1021/ct200866d
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February 2012 |
MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem
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November 1979 |
-Frontier molecular orbitals in S = 2 ferryl species and elucidation of their contributions to reactivity
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August 2012 |
Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites
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March 2012 |
Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe 2 (dobdc)
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August 2013 |
An Fe2IVO2 Diamond Core Structure for the Key Intermediate Q of Methane Monooxygenase
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January 1997 |
Second-order perturbation theory with a CASSCF reference function
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July 1990 |
Heme Enzyme Structure and Function
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January 2014 |
Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes
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July 2010 |
Modeling C–H Abstraction Reactivity of Nonheme Fe(IV)O Oxidants with Alkanes: What Role Do Counter Ions Play?
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September 2011 |
Does the TauD Enzyme Always Hydroxylate Alkanes, While an Analogous Synthetic Non-Heme Reagent Always Desaturates Them?
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December 2010 |
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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January 2013 |
Bond Dissociation Energies of Organic Molecules
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April 2003 |
A Correlation of Reaction Rates
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January 1955 |
Exact tunneling calculations
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April 1971 |
The path of chemical reactions - the IRC approach
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December 1981 |
Accurate reaction paths using a Hessian based predictor–corrector integrator
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June 2004 |
Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method
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October 2004 |
Site-Specific CO2 Adsorption and Zero Thermal Expansion in an Anisotropic Pore Network
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December 2011 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Ab initiomolecular dynamics for liquid metals
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January 1993 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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May 1994 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
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August 2010 |
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
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August 2005 |
MOLCAS 7: The Next Generation
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January 2010 |
Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set
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December 2003 |
New Relativistic ANO Basis Sets for Transition Metal Atoms
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July 2005 |