Theoretical studies of homogeneous catalysts mimicking nitrogenase (Q37827325)

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scientific article published on 10 January 2011

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English	Theoretical studies of homogeneous catalysts mimicking nitrogenase	scientific article published on 10 January 2011

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Europe PubMed Central

PMC publication ID

6259282

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30 June 2019

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http://europepmc.org/abstract/PMC/6259282

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28 September 2019

title

Theoretical studies of homogeneous catalysts mimicking nitrogenase (English)

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Europe PubMed Central

PMC publication ID

6259282

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30 June 2019

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http://europepmc.org/abstract/PMC/6259282

main subject

enzyme

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28 September 2019

author

Jacopo Sgrignani

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1

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Europe PubMed Central

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6259282

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http://europepmc.org/abstract/PMC/6259282

Alessandra Magistrato

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3

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Alessandra Magistrato

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Europe PubMed Central

PMC publication ID

6259282

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30 June 2019

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http://europepmc.org/abstract/PMC/6259282

author name string

Duvan Franco

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2

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Europe PubMed Central

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6259282

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30 June 2019

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http://europepmc.org/abstract/PMC/6259282

language of work or name

English

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publication date

10 January 2011

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Europe PubMed Central

PMC publication ID

6259282

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30 June 2019

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http://europepmc.org/abstract/PMC/6259282

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PubMed Central

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28 September 2019

published in

Molecules

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Europe PubMed Central

PMC publication ID

6259282

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30 June 2019

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http://europepmc.org/abstract/PMC/6259282

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PubMed Central

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28 September 2019

volume

16

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Europe PubMed Central

PMC publication ID

6259282

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30 June 2019

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http://europepmc.org/abstract/PMC/6259282

issue

1

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Europe PubMed Central

PMC publication ID

6259282

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30 June 2019

reference URL

http://europepmc.org/abstract/PMC/6259282

page(s)

442-465

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Europe PubMed Central

PMC publication ID

6259282

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30 June 2019

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http://europepmc.org/abstract/PMC/6259282

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Creative Commons Attribution

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28 September 2019

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Nitrogen Fixation by a Molybdenum Catalyst Mimicking the Function of the Nitrogenase Enzyme:  A Critical Evaluation of DFT and Solvent Effects

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Theoretical studies of N2 reduction to ammonia in Fe(dmpe)2N2

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Ammonia production at the FeMo cofactor of nitrogenase: results from density functional theory.

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A Quantum-Chemical Study of Dinitrogen Reduction at Mononuclear Iron–Sulfur Complexes with Hints to the Mechanism of Nitrogenase

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First-principles investigation of the Schrock mechanism of dinitrogen reduction employing the full HIPTN3N ligand

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Does dinitrogen hydrogenation follow different mechanisms for [(eta5-C5Me4H)2Zr]2(mu2,eta2,eta2-N2) and {[PhP(CH2SiMe2NSiMe2CH2)PPh]Zr}2(mu2,eta2,eta2-N2) complexes? A computational study

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Hydrogenation and cleavage of dinitrogen to ammonia with a zirconium complex

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Catalytic reduction of dinitrogen to ammonia by molybdenum: theory versus experiment

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Chemical activity of the nitrogenase FeMo cofactor with a central nitrogen ligand: density functional study

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Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties

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Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes.

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Towards an Understanding of the Workings of Nitrogenase from DFT Calculations

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The mechanistically significant coordination chemistry of dinitrogen at FeMo-co, the catalytic site of nitrogenase

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Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase

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The chemical mechanism of nitrogenase: calculated details of the intramolecular mechanism for hydrogenation of eta(2)-N(2) on FeMo-co to NH(3).

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Mimicking nitrogenase

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Density Functionals with Broad Applicability in Chemistry

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Molybdenum triamidoamine systems. Reactions involving dihydrogen relevant to catalytic reduction of dinitrogen

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The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations

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Density-functional exchange-energy approximation with correct asymptotic behavior

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Energetics and mechanism of ammonia synthesis through the Chatt Cycle: conditions for a catalytic mode and comparison with the Schrock Cycle.

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The consequences of an interstitial N atom in the FeMo cofactor of nitrogenase

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Electronic structure of wet DNA.

1 reference

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PubMed

reference URL

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The chemical mechanism of nitrogenase: hydrogen tunneling and further aspects of the intramolecular mechanism for hydrogenation of eta(2)-N(2) on FeMo-co to NH(3)

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/21221062

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12 December 2020

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Identifiers

DOI

10.3390/MOLECULES16010442

1 reference

stated in

Europe PubMed Central

PMC publication ID

6259282

retrieved

30 June 2019

reference URL

http://europepmc.org/abstract/PMC/6259282

PMC publication ID

6259282

1 reference

stated in

Europe PubMed Central

PMC publication ID

6259282

retrieved

30 June 2019

reference URL

http://europepmc.org/abstract/PMC/6259282

PubMed publication ID

21221062

1 reference

stated in

Europe PubMed Central

PMC publication ID

6259282

retrieved

30 June 2019

reference URL

http://europepmc.org/abstract/PMC/6259282

ResearchGate publication ID

49742637

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