(Q38845717)

English

Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential

scientific article published on October 2011

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scholarly article

1 reference

Europe PubMed Central

PMC publication ID

6 September 2017

Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential (English)

1 reference

Europe PubMed Central

PMC publication ID

6 September 2017

Kathrin H Hopmann

2

1 reference

Europe PubMed Central

PMC publication ID

6 September 2017

3

1 reference

Europe PubMed Central

PMC publication ID

6 September 2017

author name string

Gregory M Sandala

1

1 reference

Europe PubMed Central

PMC publication ID

6 September 2017

Louis Noodleman

4

1 reference

Europe PubMed Central

PMC publication ID

6 September 2017

language of work or name

1 reference

based on heuristic

inferred from title

publication date

1 October 2011

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Europe PubMed Central

PMC publication ID

6 September 2017

Journal of Chemical Theory and Computation

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Europe PubMed Central

PMC publication ID

6 September 2017

7

1 reference

Europe PubMed Central

PMC publication ID

6 September 2017

10

1 reference

Europe PubMed Central

PMC publication ID

6 September 2017

3232-3247

1 reference

Europe PubMed Central

PMC publication ID

6 September 2017

Spin coupling in Roussin's red and black salts

1 reference

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9 September 2017

P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations

1 reference

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9 September 2017

Structural Model Studies for the High-Valent Intermediate Q of Methane Monooxygenase from Broken-Symmetry Density Functional Calculations

1 reference

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9 September 2017

Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems

1 reference

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9 September 2017

Chemistry of nitric oxide relevant to biology

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

9 September 2017

Kinetics, mechanism, and spectroscopy of the reversible binding of nitric oxide to aquated iron(II). An undergraduate text book reaction revisited

1 reference

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9 September 2017

Generalized Gradient Approximation Made Simple

1 reference

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9 September 2017

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

1 reference

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9 September 2017

The prediction of Fe Mössbauer parameters by the density functional theory: a benchmark study

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

17 June 2018

Density functional theory calculations on Mössbauer parameters of nonheme iron nitrosyls

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

17 June 2018

Broken-symmetry DFT spin densities of iron nitrosyls, including Roussin's red and black salts: striking differences between pure and hybrid functionals.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

22 August 2018

Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

22 August 2018

Reactions of synthetic [2Fe-2S] and [4Fe-4S] clusters with nitric oxide and nitrosothiols

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

22 August 2018

DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

22 August 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

22 August 2018

DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: applications to methane monooxygenase and ribonucleotide reductase

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

22 August 2018

Rapid freeze-quench 57Fe Mössbauer spectroscopy: monitoring changes of an iron-containing active site during a biochemical reaction

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

22 August 2018

DFT calculations of isomer shifts and quadrupole splitting parameters in synthetic iron-oxo complexes: applications to methane monooxygenase and ribonucleotide reductase

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

22 August 2018

Correlation between the FeNO Angle and d−p Mixing in {FeNO}7Complexes

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

2 December 2018

Understanding the Unusually Straight: A Search For MO Insights into Linear {FeNO}7Units

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

2 December 2018

Calibration of Modern Density Functional Theory Methods for the Prediction of57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

2 December 2018

Electronic Structure and FeNO Conformation of Nonheme Iron−Thiolate−NO Complexes: An Experimental and DFT Study

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

2 December 2018

Metalloporphyrin−NO Bonding: Building Bridges with Organometallic Chemistry

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

2 December 2018

Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in57Fe Mössbauer Spectra

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3203024

2 December 2018

Nuclear quadrupole moment of 57Fe from microscopic nuclear and atomic calculations

1 reference

https://pubmed.ncbi.nlm.nih.gov/22039359

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/22039359

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

1 reference

https://pubmed.ncbi.nlm.nih.gov/22039359

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A Carboxylate-Bridged Non-Heme Diiron Dinitrosyl Complex

1 reference

https://pubmed.ncbi.nlm.nih.gov/22039359

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Purification and characterization of the Rieske iron-sulfur protein from Thermus thermophilus. Evidence for a [2Fe-2S] cluster having non-cysteine ligands

1 reference

https://pubmed.ncbi.nlm.nih.gov/22039359

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Influence of Hartree-Fock exchange on the calculated Mössbauer isomer shifts and quadrupole splittings in ferrocene derivatives using density functional theory

1 reference

https://pubmed.ncbi.nlm.nih.gov/22039359

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study

1 reference

https://pubmed.ncbi.nlm.nih.gov/22039359

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Mössbauer quadrupole splittings and electronic structure in heme proteins and model systems: a density functional theory investigation

1 reference

https://pubmed.ncbi.nlm.nih.gov/22039359

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1021/CT200187D

1 reference

Europe PubMed Central

PMC publication ID

6 September 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

6 September 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

6 September 2017

ResearchGate publication ID

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