A Model “Rebound” Mechanism of Hydroxylation by Cytochrome P450: Stepwise and Effectively Concerted Pathways, and Their Reactivity Patterns
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journal
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September 2000 |
Spin States in Biochemistry and Inorganic Chemistry
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book
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October 2015 |
Spinning around in Transition-Metal Chemistry
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journal
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November 2016 |
Two States and Two More in the Mechanisms of Hydroxylation and Epoxidation by Cytochrome P450
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journal
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August 2005 |
Two-State Reactivity in Alkane Hydroxylation by Non-Heme Iron−Oxo Complexes
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June 2006 |
Reactivity of High-Valent Iron–Oxo Species in Enzymes and Synthetic Reagents: A Tale of Many States
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July 2007 |
Iron Catalysis in Organic Synthesis
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March 2015 |
Enabling the chemistry of life
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January 2001 |
Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe 2 (dobdc)
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April 2015 |
The active site of low-temperature methane hydroxylation in iron-containing zeolites
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journal
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August 2016 |
An Unlockable-Relockable Iron Cage by Subcomponent Self-Assembly
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October 2008 |
Controlling the Transmission of Stereochemical Information through Space in Terphenyl-Edged Fe 4 L 6 Cages
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August 2011 |
Pyrene-Edged Fe II 4 L 6 Cages Adaptively Reconfigure During Guest Binding
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journal
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October 2014 |
Reactions of Non-Heme Iron(II) Centers with Dioxygen in Biology and Chemistry
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journal
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May 1994 |
Versatility of biological non-heme Fe(II) centers in oxygen activation reactions
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journal
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February 2008 |
Oxygen Activation at Mononuclear Nonheme Iron Centers: A Superoxo Perspective
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journal
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April 2010 |
Iron and activated oxygen species in biology: The basic chemistry
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journal
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January 1999 |
Spin Transitions in six-coordinate iron(II) complexes
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journal
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March 1976 |
Spin equilibria in iron(II) complexes
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journal
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May 1989 |
Thermal and light-induced spin crossover in iron(II) complexes
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journal
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January 1990 |
The biology and chemistry of high-valent iron–oxo and iron–nitrido complexes
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journal
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January 2012 |
Synthetic Mononuclear Nonheme Iron–Oxygen Intermediates
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journal
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July 2015 |
Bioinspired Nonheme Iron Catalysts for C–H and C═C Bond Oxidation: Insights into the Nature of the Metal-Based Oxidants
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journal
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August 2015 |
Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like C–H and C=C oxidation reactions
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journal
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September 2011 |
What Factors Influence the Rate Constant of Substrate Epoxidation by Compound I of Cytochrome P450 and Analogous Iron(IV)-Oxo Oxidants?
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journal
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June 2010 |
Electronic structure and spectroscopy of “superoxidized” iron centers in model systems: theoretical and experimental trends
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journal
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January 2008 |
Selective Binding of O 2 over N 2 in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites
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journal
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September 2011 |
Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites
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journal
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May 2014 |
An Amine-Functionalized Iron(III) Metal-Organic Framework as Efficient Visible-Light Photocatalyst for Cr(VI) Reduction
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journal
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February 2015 |
Iron(III)-Based Metal–Organic Frameworks As Visible Light Photocatalysts
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journal
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September 2013 |
Methane partial oxidation in iron zeolites: theory versus experiment
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journal
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January 2001 |
X-ray Absorption Fine Structure Characterization of the Local Structure of Fe in Fe−ZSM-5
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journal
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October 2003 |
X-ray Absorption Fine Structure Analysis of the Local Environment of Fe in Fe/Al−MFI
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journal
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July 2004 |
Two-State Reactivity as a New Concept in Organometallic Chemistry §
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journal
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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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journal
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November 2013 |
Free Energy of Spin-Crossover Complexes Calculated with Density Functional Methods
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journal
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April 2001 |
Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry
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journal
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January 2013 |
Towards quantifying the role of exact exchange in predictions of transition metal complex properties
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journal
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July 2015 |
Assessment of density functional theory for iron(II) molecules across the spin-crossover transition
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journal
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September 2012 |
Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: All the same?
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journal
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January 2007 |
Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+
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journal
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January 2005 |
Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+
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journal
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May 2004 |
Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex
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journal
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July 2005 |
Relative energy of the high-(T2g5) and low-(A1g1) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+: CASPT2 versus density functional theory
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journal
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September 2006 |
Accurate Spin-State Energies for Iron Complexes
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journal
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November 2008 |
What Factors Influence the Ratio of CH Hydroxylation versus CC Epoxidation by a Nonheme Cytochrome P450 Biomimetic?
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journal
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December 2006 |
Theoretical Study of Spin Crossover in 30 Iron Complexes
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journal
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February 2016 |
Low-Spin versus High-Spin Ground State in Pseudo-Octahedral Iron Complexes
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journal
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May 2012 |
Toward the Prediction of Magnetic Coupling in Molecular Systems: Hydroxo- and Alkoxo-Bridged Cu(II) Binuclear Complexes
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journal
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February 1997 |
DFT Calculations on the Spin-Crossover Complex Fe(salen)(NO): A Quest for the Best Functional
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journal
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November 2007 |
Density functional theory for transition metals and transition metal chemistry
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journal
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January 2009 |
Spin states of (bio)inorganic systems: Successes and pitfalls
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journal
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July 2012 |
Total-energy differences: Sources of error in local-density approximations
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journal
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June 1985 |
Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT
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journal
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July 2011 |
How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms?
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journal
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September 2012 |
Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations
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journal
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November 2013 |
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
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journal
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December 2001 |
Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set
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journal
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September 2002 |
Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]
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journal
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June 2005 |
A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site
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journal
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September 2004 |
Multiplet splittings and other properties from density functional theory: an assessment in iron–porphyrin systems
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journal
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January 2005 |
Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
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journal
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June 2004 |
Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory
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journal
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January 2008 |
Predicting paramagnetic 1 H NMR chemical shifts and state-energy separations in spin-crossover host–guest systems
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journal
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January 2014 |
Left-right correlation energy
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journal
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March 2001 |
Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
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 |
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
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journal
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March 1999 |
Performance of density functionals for first row transition metal systems
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journal
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January 2007 |
Semiempirical hybrid density functional with perturbative second-order correlation
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journal
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January 2006 |
Density Functionals for Inorganometallic and Organometallic Chemistry
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journal
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December 2005 |
Quantum Monte Carlo simulations of solids
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January 2001 |
Second‐order perturbation theory with a complete active space self‐consistent field reference function
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January 1992 |
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
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journal
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September 2004 |
Spin-adapted density matrix renormalization group algorithms for quantum chemistry
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journal
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March 2012 |
Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs
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journal
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January 2017 |
Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost
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journal
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April 2017 |
Density-functional exchange-energy approximation with correct asymptotic behavior
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journal
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September 1988 |
Density‐functional thermochemistry. III. The role of exact exchange
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journal
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April 1993 |
Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models
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journal
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January 2010 |
Crystallographic and Spectroscopic Characterization of a Nonheme Fe(IV)&cjs0811;O Complex
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journal
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February 2003 |
Proton- and Reductant-Assisted Dioxygen Activation by a Nonheme Iron(II) Complex to Form an Oxoiron(IV) Intermediate
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journal
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September 2008 |
An ultra-stable oxoiron( iv ) complex and its blue conjugate base
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January 2014 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Über eine Approximation des Hartree-Fockschen Potentials Durch eine Universelle Potentialfunktion
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April 1954 |
Statistical exchange for electron in shell and theXα method
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March 1974 |
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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August 1980 |
Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
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journal
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June 2012 |
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
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journal
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January 2015 |
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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journal
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November 2006 |
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
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journal
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December 2011 |
MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
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journal
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February 2016 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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journal
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November 1994 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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journal
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April 1999 |
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
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journal
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November 2011 |
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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journal
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July 2007 |
Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
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journal
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August 2004 |
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
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journal
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September 2005 |
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
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journal
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June 2005 |
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
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journal
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October 2008 |
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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journal
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January 2005 |
Minimally augmented Karlsruhe basis sets
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journal
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December 2010 |
Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods
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journal
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August 2006 |
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
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journal
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August 2005 |
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
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journal
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March 2009 |
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
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journal
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November 2000 |
LiH Potential Curves and Wavefunctions for X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and 3Π
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journal
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December 1972 |
MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem
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journal
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November 1979 |
A quadratically convergent MCSCF method for the simultaneous optimization of several states
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journal
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May 1981 |
Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
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September 1982 |
A second order multiconfiguration SCF procedure with optimum convergence
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journal
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June 1985 |
An efficient second-order MC SCF method for long configuration expansions
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journal
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April 1985 |
The Electronic Spectrum of Re 2 Cl 8 2 - : A Theoretical Study
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journal
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March 2003 |
The Electronic Spectrum of the UO 2 Molecule
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journal
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January 2005 |
Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac 2 , Th 2 , Pa 2 , and U 2
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journal
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December 2006 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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journal
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January 1989 |
Pyridylmethylamines as Ligands in Iron Halide Complexes – Coordination Behaviour Depending on the Halide, the Denticity of the Amino Ligand and the Oxidation State of Iron
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journal
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October 2006 |
Redox potentials of bis(1,4,7-triazacyclononane complexes of some first transition series metals(II,III). Preparation of bis(1,4,7-triazacyclononane)nickel(III) perchlorate
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journal
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September 1983 |
A Thiolate-Ligated Nonheme Oxoiron(IV) Complex Relevant to Cytochrome P450
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journal
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November 2005 |
First principles study of the ground and excited states of FeO, FeO + , and FeO −
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journal
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June 2011 |
Spectroscopic properties of the 5Δi ground state of FeO
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journal
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September 1982 |
Axial ligand tuning of a nonheme iron(IV) oxo unit for hydrogen atom abstraction
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journal
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November 2007 |
A Two-State Reactivity Rationale for Counterintuitive Axial Ligand Effects on the CH Activation Reactivity of Nonheme FeIVO Oxidants
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journal
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February 2008 |
How Does Tunneling Contribute to Counterintuitive H-Abstraction Reactivity of Nonheme Fe(IV)O Oxidants with Alkanes?
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journal
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January 2015 |
High-valent nonheme iron-oxo complexes: Synthesis, structure, and spectroscopy
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journal
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January 2013 |
Biomimetic High-Valent Mononuclear Nonheme Iron-Oxo Chemistry
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book
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March 2016 |
Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents
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journal
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December 2010 |
Exchange-Enhanced H-Abstraction Reactivity of High-Valent Nonheme Iron(IV)-Oxo from Coupled Cluster and Density Functional Theories
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journal
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April 2010 |
A change in the oxidation state of iron: scandium is not innocent
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journal
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January 2013 |
What factors influence the reactivity of C–H hydroxylation and C=C epoxidation by [FeIV(Lax)(1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane)(O)]n+
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journal
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September 2015 |
Quantifying the effects of the self-interaction error in density functional theory: When do the delocalized states appear? II. Iron-oxo complexes and closed-shell substrate molecules
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journal
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October 2008 |
Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules
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journal
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March 2008 |
Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
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journal
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January 1996 |
An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
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journal
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January 2012 |
Symmetry in density-functional theory
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journal
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April 1993 |
On the definition of local spin in relativistic and nonrelativistic quantum chemistry
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journal
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January 2007 |
Importance of the Basis Set for the Spin-State Energetics of Iron Complexes
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journal
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July 2008 |
Spin-State-Corrected Gaussian-Type Orbital Basis Sets
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journal
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July 2010 |
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
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journal
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June 1986 |
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
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journal
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January 2011 |
The millimeter-wave spectrum of FeO in its X5Δi state (v = 0): a study of all five spin components
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journal
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July 1996 |
The permanent electric dipole moments of iron monoxide, FeO
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journal
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January 2004 |
Mass selected anion-zero kinetic energy photoelectron spectroscopy (anion-ZEKE): Ground and low excited states of FeO
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journal
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August 1997 |
Observations on the electronic spectrum of gaseous FeO
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journal
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December 1980 |
Low-lying states of FeO and FeO − by slow photoelectron spectroscopy
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journal
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May 2014 |