Prediction of high-valent iron K-edge absorption spectra by time-dependent density functional theory (Q39907147)

15 September 2017

Prediction of high-valent iron K-edge absorption spectra by time-dependent density functional theory (English)

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15 September 2017

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15 September 2017

1 reference

15 September 2017

Serena DeBeer

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15 September 2017

P Chandrasekaran

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15 September 2017

S Chantal E Stieber

series ordinal

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15 September 2017

Lawrence Que

series ordinal

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15 September 2017

language of work or name

English

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publication date

29 September 2011

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15 September 2017

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15 September 2017

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15 September 2017

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15 September 2017

11070-11079

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

15 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

The crystal structure of a high-spin oxoiron(IV) complex and characterization of its self-decay pathway

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

A synthetic high-spin oxoiron(IV) complex: generation, spectroscopic characterization, and reactivity

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

A combined NRVS and DFT study of Fe(IV)=O model complexes: a diagnostic method for the elucidation of non-heme iron enzyme intermediates

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Axial ligand effects on the geometric and electronic structures of nonheme oxoiron(IV) complexes

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

X-ray absorption spectroscopic characterization of a cytochrome P450 compound II derivative

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Spectroscopic and quantum chemical studies on low-spin FeIV=O complexes: Fe-O bonding and its contributions to reactivity

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Trans-dioxo manganese(V) porphyrins

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

XAS characterization of a nitridoiron(IV) complex with a very short Fe-N bond

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Non-heme Fe(IV)-oxo intermediates

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Synthesis, characterization, and reactivities of manganese(V)-oxo porphyrin complexes

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Structure and chemistry of cytochrome P450.

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

X-ray crystal structure of Escherichia coli taurine/alpha-ketoglutarate dioxygenase complexed to ferrous iron and substrates

25 September 2017

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

25 September 2017

https://api.crossref.org/works/10.1039%2FC1DT11331C

Heme-Containing Oxygenases

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Geometric and electronic structure/function correlations in non-heme iron enzymes

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Generalized Gradient Approximation Made Simple

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Density-functional exchange-energy approximation with correct asymptotic behavior

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Prediction of iron K-edge absorption spectra using time-dependent density functional theory.

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

(TAML)FeIV O complex in aqueous solution: synthesis and spectroscopic and computational characterization

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

The geometric and electronic structure of [(cyclam-acetato)Fe(N)]+: a genuine iron(v) species with a ground-state spin S = 1/2.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Metal and ligand K-edge XAS of organotitanium complexes: metal 4p and 3d contributions to pre-edge intensity and their contributions to bonding

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

EXAFS spectroscopic evidence for an Fe=O unit in the Fe(IV) intermediate observed during oxygen activation by taurine:alpha-ketoglutarate dioxygenase

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

Oxoiron(IV) in chloroperoxidase compound II is basic: implications for P450 chemistry

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

A tetrahedrally coordinated L3Fe-Nx platform that accommodates terminal nitride (Fe(IV)N) and dinitrogen (Fe(I)-N2-Fe(I)) ligands

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3242413

An Octahedral Coordination Complex of Iron(VI)

20 August 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1DT11331C

Chemical and Spectroscopic Evidence for an FeV-Oxo Complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1DT11331C

Crystallographic and Spectroscopic Characterization of a Nonheme Fe(IV)&cjs0811;O Complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1DT11331C

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1DT11331C

Structures of Nonheme Oxoiron(IV) Complexes from X-ray Crystallography, NMR Spectroscopy, and DFT Calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1DT11331C

Mononuclear (Nitrido)iron(V) and (Oxo)iron(IV) Complexes via Photolysis of [(cyclam-acetato)FeIII(N3)]+and Ozonolysis of [(cyclam-acetato)FeIII(O3SCF3)]+in Water/Acetone Mixtures‡

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1DT11331C

Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1DT11331C

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1DT11331C

All-Electron Scalar Relativistic Basis Sets for the Lanthanides

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1DT11331C

All-Electron Scalar Relativistic Basis Sets for the Actinides

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1DT11331C

Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1DT11331C

Electronic structure and spectroscopy of “superoxidized” iron centers in model systems: theoretical and experimental trends

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC1DT11331C

Hydrate isomerism in [Cu(en)2(H2O)1.935]2[Fe(CN)6].4H2O

21 January 2018

1 reference

12 December 2020

Significant van der Waals Effects in Transition Metal Complexes

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12 December 2020

Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods

1 reference

12 December 2020

Structural insights into nonheme alkylperoxoiron(III) and oxoiron(IV) intermediates by X-ray absorption spectroscopy

1 reference

12 December 2020

A thiolate-ligated nonheme oxoiron(IV) complex relevant to cytochrome P450

1 reference

12 December 2020

Identifiers

DOI

10.1039/C1DT11331C

1 reference

15 September 2017

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15 September 2017

PubMed publication ID

21956429

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