Toward functional type III [Fe]-hydrogenase biomimics for H2 activation: insights from computation. (Q51581903)

7 April 2018

title

Toward functional type III [Fe]-hydrogenase biomimics for H2 activation: insights from computation. (English)

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7 April 2018

author

Matthew D. Wodrich

2

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7 April 2018

Xile Hu

3

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7 April 2018

Clémence Corminboeuf

4

object named as

Clémence Corminboeuf

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7 April 2018

author name string

Kevin A Murray

1

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7 April 2018

language of work or name

English

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publication date

3 February 2015

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7 April 2018

Chemistry—A European Journal

published in

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7 April 2018

volume

21

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7 April 2018

issue

10

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7 April 2018

page(s)

3987-3996

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7 April 2018

https://api.crossref.org/works/10.1002%2FCHEM.201405619

1 reference

Fundamentals of H2 binding and reactivity on transition metals underlying hydrogenase function and H2 production and storage

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Occurrence, classification, and biological function of hydrogenases: an overview.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Structure/Function Relationships of [NiFe]- and [FeFe]-Hydrogenases

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Activation and inactivation of hydrogenase function and the catalytic cycle: spectroelectrochemical studies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Investigating and exploiting the electrocatalytic properties of hydrogenases

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Computational studies of [NiFe] and [FeFe] hydrogenases.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

The cofactor of the iron-sulfur cluster free hydrogenase hmd: structure of the light-inactivation product

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

The iron-sulfur cluster-free hydrogenase (Hmd) is a metalloenzyme with a novel iron binding motif

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Characterization of the Fe site in iron-sulfur cluster-free hydrogenase (Hmd) and of a model compound via nuclear resonance vibrational spectroscopy (NRVS).

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

The crystal structure of [Fe]-hydrogenase reveals the geometry of the active site

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

The crystal structure of C176A mutated [Fe]-hydrogenase suggests an acyl-iron ligation in the active site iron complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

The crystal structure of an [Fe]-hydrogenase-substrate complex reveals the framework for H2 activation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

The iron-site structure of [Fe]-hydrogenase and model systems: an X-ray absorption near edge spectroscopy study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Iron‐Chromophore Circular Dichroism of [Fe]‐Hydrogenase: The Conformational Change Required for H2 Activation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

The iron centre of the cluster-free hydrogenase (Hmd): low-spin Fe(II) or low-spin Fe(0)?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Iron acyl thiolato carbonyls: structural models for the active site of the [Fe]-hydrogenase (Hmd).

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

An iron(II) carbonyl thiolato complex bearing 2-methoxy-pyridine: a structural model of the active site of [Fe] hydrogenase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Analysis of a pentacoordinate iron dicarbonyl as synthetic analogue of the Hmd or mono-iron hydrogenase active site

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

An iron carbonyl pyridonate complex related to the active site of the [Fe]-hydrogenase (Hmd).

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Synthesis and reactivity of iron acyl complexes modeling the active site of [Fe]-hydrogenase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

[Fe]-hydrogenase models featuring acylmethylpyridinyl ligands

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Reversible dimerization of mononuclear models of [Fe]-hydrogenase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Synthesis and reactivity of mononuclear iron models of [Fe]-hydrogenase that contain an acylmethylpyridinol ligand.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

[Fe]-hydrogenase and models that contain iron-acyl ligation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Density Functional Theory Calculations on the Mononuclear Non-Heme Iron Active Site of Hmd Hydrogenase: Role of the Internal Ligands in Tuning External Ligand Binding and Driving H2 Heterolysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Refining the active site structure of iron-iron hydrogenase using computational infrared spectroscopy

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Theoretical 57Fe Mössbauer spectroscopy for structure elucidation of [Fe] hydrogenase active site intermediates

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Trigger mechanism for the catalytic hydrogen activation by monoiron (iron-sulfur cluster-free) hydrogenase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Monoiron hydrogenase catalysis: hydrogen activation with the formation of a dihydrogen, Fe-H(delta-)...H(delta+)-O, bond and methenyl-H4MPT+ triggered hydride transfer

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

The exchange activities of [Fe] hydrogenase (iron-sulfur-cluster-free hydrogenase) from methanogenic archaea in comparison with the exchange activities of [FeFe] and [NiFe] hydrogenases

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Electric-field effects on the [FeFe]-hydrogenase active site

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Quantum mechanical continuum solvation models.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Four-electron oxygen reduction by tetrathiafulvalene

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

A multistep single-crystal-to-single-crystal bromodiacetylene dimerization

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Heterolytic N-Cα bond cleavage in electron capture and transfer dissociation of peptide cations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Minimizing density functional failures for non-covalent interactions beyond van der Waals complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Biphasic water splitting by osmocene

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Advances in methods and algorithms in a modern quantum chemistry program package.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Density Functionals with Broad Applicability in Chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

A Unifying Structural and Electronic Concept for Hmd and [FeFe] Hydrogenase Active Sites

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Oxygen Coordination to the Active Site of Hmd in Relation to [FeFe] Hydrogenase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Inaccessibility of the μ-hydride species in [FeFe] hydrogenases

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

The COSMO and COSMO-RS solvation models

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCHEM.201405619

A density dependent dispersion correction

21 January 2018

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.2533/CHIMIA.2011.240

8 July 2023

Identifiers

DOI

10.1002/CHEM.201405619

1 reference

7 April 2018

1 reference

7 April 2018