(Q35053354)

6 August 2017

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title

Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties (English)

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6 August 2017

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Frank Neese

1

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publication date

1 February 2003

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Current Opinion in Chemical Biology

6 August 2017

published in

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6 August 2017

volume

7

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6 August 2017

issue

1

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6 August 2017

page(s)

125-135

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

6 August 2017

cites work

1 reference

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7 January 2021

Density Functional Calculations of Electronicg-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators

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7 January 2021

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

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7 January 2021

Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory

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7 January 2021

Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes

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7 January 2021

Configuration interaction calculation of electronicg tensors in transition metal complexes

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7 January 2021

The function of photosystem I. Quantum chemical insight into the role of tryptophan-quinone interactions

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7 January 2021

Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects

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7 January 2021

Quantum chemical calculations of [NiFe] hydrogenase

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7 January 2021

Density functional calculations for modeling the active site of nickel-iron hydrogenases. 2. Predictions for the unready and ready States and the corresponding activation processes

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7 January 2021

Structural origin of two paramagnetic species in six-coordinated nitrosoiron(II) porphyrins revealed by density functional theory analysis of the g tensors

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7 January 2021

EPR characteristics of the [(NC)(5)M(NO)](3-) ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO* as a ligand

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7 January 2021

Tuning the electronic structure of octahedral iron complexes [FeL(X)] (L = 1-alkyl-4,7-bis(4-tert-butyl-2-mercaptobenzyl)-1,4,7-triazacyclononane, X = Cl, CH(3)O, CN, NO). The S = 1/2 <==>3/2 Spin equilibrium of [FeL(Pr)(NO)].

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7 January 2021

Electronic Structure of Activated Bleomycin: Oxygen Intermediates in Heme versus Non-Heme Iron

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7 January 2021

An ab initio quantum-chemical study of the blue-copper site of azurin

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7 January 2021

Electronic structure and reactivity of low-spin Fe(III)-hydroperoxo complexes: comparison to activated bleomycin

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7 January 2021

Hyperfine tensors of [bis(maleonitriledithioleato)nickel]-

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7 January 2021

Density functional calculations for modeling the oxidized states of the active site of nickel-iron hydrogenases. 1. Verification of the method with paramagnetic Ni and Co complexes

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7 January 2021

Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes

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7 January 2021

The Purple Mixed-Valence CuACenter in Nitrous-oxide Reductase: EPR of the Copper-63-, Copper-65-, and Both Copper-65- and [15N]Histidine-Enriched Enzyme and a Molecular Orbital Interpretation

1 reference

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7 January 2021

Pulsed EPR/ENDOR characterization of perturbations of the Cu(A) center ground state by axial methionine ligand mutations

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

Electron-mediating Cu(A) centers in proteins: a comparative high field (1)H ENDOR study

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

Understanding the electronic properties of the CuA site from the soluble domain of cytochrome c oxidase through paramagnetic 1H NMR

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

A quantitative description of the ground-state wave function of Cu(A) by X-ray absorption spectroscopy: comparison to plastocyanin and relevance to electron transfer.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

Geometry, reduction potential, and reorganization energy of the binuclear Cu(A) site, studied by density functional theory.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

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).

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

Detailed Spectroscopic and Theoretical Studies on [Fe(EDTA)(O2)]3-: Electronic Structure of the Side-on Ferric−Peroxide Bond and Its Relevance to Reactivity

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

Spectroscopic and electronic structure studies of protocatechuate 3,4-dioxygenase: nature of tyrosinate-Fe(III) bonds and their contribution to reactivity

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

Spectroscopic and computational studies on iron and manganese superoxide dismutases: nature of the chemical events associated with active-site pKs

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

Ligand field transitions and the origin of zero field splitting in [PPh4][FeCl4] and [NEt4][Fe(SR)4] (R = 2,3,5,6-Me4C6H): a model for the high-spin Fe(III) site in rubredoxin

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

(57)Fe Mössbauer isomer shifts of heme protein model systems: electronic structure calculations

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

FeMo cofactor of nitrogenase: a density functional study of states M(N), M(OX), M(R), and M(I).

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

A structural model for the high-valent intermediate Q of methane monooxygenase from broken-symmetry density functional and electrostatics calculations

1 reference

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7 January 2021

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

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7 January 2021

Electronic structure and quadrupole splittings of ferrous iron in hemoglobin

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7 January 2021

Is the corrolate macrocycle innocent or noninnocent? Magnetic susceptibility, Mössbauer, 1H NMR, and DFT investigations of chloro- and phenyliron corrolates

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

Noninnocence of the Ligand Glyoxal-bis(2-mercaptoanil). The Electronic Structures of [Fe(gma)]2, [Fe(gma)(py)]·py, [Fe(gma)(CN)]1-/0, [Fe(gma)I], and [Fe(gma)(PR3)n] (n= 1, 2). Experimental and Theoretical Evidence for “Excited State” Coordinati

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900006-6

7 January 2021

10.1016/S1367-5931(02)00006-6

Identifiers

DOI

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6 August 2017

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