Characterization of Paramagnetic Reactive Intermediates: Predicting the NMR Spectra of Iron(IV)-Oxo Complexes by DFT

Predicting the spin state of paramagnetic iron complexes by DFT calculation of proton NMR spectra

(2014) Andrea Borgogno et al.   DALTON TRANSACTIONS

A partial differential equation for pseudocontact shift

(2014) G. T. P. Charnock et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An ultra-stable oxoiron(iv) complex and its blue conjugate base

(2014) Jason England et al.   Chemical Science

Applications of density functional theory to iron-containing molecules of bioinorganic interest

(2014) Hajime Hirao et al.   Frontiers in Chemistry

Unusual Cytochrome P450 Enzymes and Reactions

(2013) F. Peter Guengerich et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems

(2013) Stanislav Komorovsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A practical guide to modelling enzyme-catalysed reactions

(2012) Richard Lonsdale et al.   CHEMICAL SOCIETY REVIEWS

High-valent nonheme iron-oxo complexes: Synthesis, structure, and spectroscopy

(2012) Aidan R. McDonald et al.   COORDINATION CHEMISTRY REVIEWS

Theoretical Investigation of Paramagnetic NMR Shifts in Transition Metal Acetylacetonato Complexes: Analysis of Signs, Magnitudes, and the Role of the Covalency of Ligand–Metal Bonding

(2012) Ben Pritchard et al.   INORGANIC CHEMISTRY

Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts

(2012) Fredy Aquino et al.   Journal of Chemical Theory and Computation

A High-Spin Iron(IV)–Oxo Complex Supported by a Trigonal Nonheme Pyrrolide Platform

(2012) Julian P. Bigi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electron Paramagnetic Resonance and Mössbauer Spectroscopy and Density Functional Theory Analysis of a High-Spin FeIV–Oxo Complex

(2012) Rupal Gupta et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The biology and chemistry of high-valent iron–oxo and iron–nitrido complexes

(2012) Johannes Hohenberger et al.   Nature Communications

EPR,1H and2H NMR, and Reactivity Studies of the Iron–Oxygen Intermediates in Bioinspired Catalyst Systems

(2011) Oleg Y. Lyakin et al.   INORGANIC CHEMISTRY

Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory

(2011) Jochen Autschbach et al.   Journal of Chemical Theory and Computation

Scalar Relativistic Computations of Nuclear Magnetic Shielding andg-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals

(2011) Fredy Aquino et al.   Journal of Chemical Theory and Computation

Magnetic Properties of Ni2+(aq) from First Principles

(2011) Jiří Mareš et al.   Journal of Chemical Theory and Computation

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

Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches

(2011) Jochen Autschbach et al.   THEORETICAL CHEMISTRY ACCOUNTS

Aromatic Hydroxylation at a Non-Heme Iron Center: Observed Intermediates and Insights into the Nature of the Active Species

(2010) Olga V. Makhlynets et al.   CHEMISTRY-A EUROPEAN JOURNAL

Formation, Structure, and EPR Detection of a High Spin FeIV—Oxo Species Derived from Either an FeIII—Oxo or FeIII—OH Complex

(2010) David C. Lacy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting the 1H and 13C NMR spectra of paramagnetic Ru(III) complexes by DFT

(2010) Federico Rastrelli et al.   MAGNETIC RESONANCE IN CHEMISTRY

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

(2010) J. Rittle et al.   SCIENCE

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Predicting the NMR Spectra of Paramagnetic Molecules by DFT: Application to Organic Free Radicals and Transition-Metal Complexes

(2009) Federico Rastrelli et al.   CHEMISTRY-A EUROPEAN JOURNAL

Towards robust alkane oxidation catalysts: electronic variations in non-heme iron(ii) complexes and their effect in catalytic alkane oxidation

(2009) Jason England et al.   DALTON TRANSACTIONS

Highly Reactive Porphyrin−Iron−Oxo Derivatives Produced by Photolyses of Metastable Porphyrin−Iron(IV) Diperchlorates

(2009) Zhengzheng Pan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalyst Stability Determines the Catalytic Activity of Non-Heme Iron Catalysts in the Oxidation of Alkanes

(2008) Jason England et al.   ADVANCED SYNTHESIS & CATALYSIS

Nuclear Magnetic Resonance Chemical Shift in an Arbitrary Electronic Spin State

(2008) Teemu O. Pennanen et al.   PHYSICAL REVIEW LETTERS

Fundamental Electron-Transfer Properties of Non-heme Oxoiron(IV) Complexes

(2007) Yong-Min Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY