(Q37240866)

19 August 2017

Optimization of Spin-Unrestricted Density Functional Theory for Redox Properties of Rubredoxin Redox Site Analogues (English)

1 reference

density functional theory

19 August 2017

1 reference

Jeffrey A Nichols

2

0 references

author name string

Shuqiang Niu

series ordinal

1

1 reference

PMC publication ID

2701694

19 August 2017

Toshiko Ichiye

series ordinal

3

1 reference

19 August 2017

1 May 2009

1 reference

Journal of Chemical Theory and Computation

19 August 2017

1 reference

19 August 2017

5

1 reference

19 August 2017

5

1 reference

19 August 2017

1361-1368

1 reference

Synthetic analogues of the active sites of iron-sulfur proteins

19 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2701694

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2701694

Iron-sulfur proteins: ancient structures, still full of surprises

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2701694

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2701694

Iron-sulfur clusters: nature's modular, multipurpose structures

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2701694

Probing the Intrinsic Electronic Structure of the Cubane [4Fe−4S] Cluster: Nature's Favorite Cluster for Electron Transfer and Storage

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2701694

Inner-sphere reorganization energy of iron-sulfur clusters studied with theoretical methods

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2701694

Theoretical studies on reactions of transition-metal complexes

3 September 2018

1 reference

12 December 2020

On the accuracy of density functional theory for iron—sulfur clusters

1 reference

12 December 2020

Direct measurement of the hydrogen-bonding effect on the intrinsic redox potentials of [4Fe-4S] cubane complexes

1 reference

12 December 2020

Basis sets for transition metals: Optimized outer p functions

1 reference

12 December 2020

Synthetic analogues of the active sites of iron-sulfur proteins. 14. Synthesis, properties, and structures of bis(o-xylyl-alpha,alpha'-dithiolato)ferrate(II, III) anions, analogues of oxidized and reduced rubredoxin sites

1 reference

12 December 2020

Identifiers

DOI

10.1021/CT800357C

1 reference

19 August 2017

1 reference

PMC publication ID

2701694

19 August 2017

PubMed publication ID

20161267

1 reference

PMC publication ID

2701694