(Q34240612)

31 July 2017

title

Iron porphyrins with different imidazole ligands. A theoretical comparative study (English)

1 reference

31 July 2017

Meng-Sheng Liao

1

1 reference

31 July 2017

Ming-Ju Huang

series ordinal

2

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31 July 2017

John D Watts

series ordinal

3

1 reference

31 July 2017

language of work or name

English

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publication date

1 September 2010

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Journal of Physical Chemistry A

31 July 2017

published in

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31 July 2017

volume

114

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31 July 2017

issue

35

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31 July 2017

page(s)

9554-9569

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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

31 July 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

Effects of peripheral substituents and axial ligands on the electronic structure and properties of cobalt porphyrins.

6 July 2018

1 reference

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Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions

6 July 2018

1 reference

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Crystal structures of myoglobin-ligand complexes at near-atomic resolution

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

A steric mechanism for inhibition of CO binding to heme proteins

6 July 2018

1 reference

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Generalized Gradient Approximation Made Simple

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

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

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

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

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

Density-functional exchange-energy approximation with correct asymptotic behavior

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

Paramagnetic dioxygen complex of iron(II) derived from a picket fence porphyrin. Further models for hemoproteins

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

Letter: Reversible oxygen adduct formation in ferrous complexes derived from a "picket fence" prophyrin. A model for oxymyoglobin

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

Heme enzyme crystal structures

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

Nature of O2 and CO binding to metalloporphyrins and heme proteins

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

Synthesis, stereochemistry, and structure-related properties of .alpha.,.beta.,.gamma.,.delta.-tetraphenylporphinatoiron(II)

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

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

6 July 2018

1 reference

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Restoring the density-gradient expansion for exchange in solids and surfaces.

28 October 2018

1 reference

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A theoretical study on the binding of O(2), NO and CO to heme proteins

28 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

A new all-round density functional based on spin states and S[sub N]2 barriers

28 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Reaction Cycle of Cytochrome P450s

28 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

28 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2964071

Nuclear magnetic resonance investigation of magnetic and electronic properties of "intermediate spin" ferrous porphyrin complexes

9 December 2018

1 reference

12 December 2020

Workhorse semilocal density functional for condensed matter physics and quantum chemistry

1 reference

12 December 2020

Simulation of heme using DFT + U: a step toward accurate spin-state energetics

1 reference

12 December 2020

Assessment of the performance of density-functional methods for calculations on iron porphyrins and related compounds

1 reference

12 December 2020

Picket fence porphyrins. Synthetic models for oxygen binding hemoproteins

1 reference

12 December 2020

Spin-Forbidden Ligand Binding to the Ferrous−Heme Group: Ab Initio and DFT Studies

1 reference

12 December 2020

Regularized Gradient Expansion for Atoms, Molecules, and Solids

1 reference

12 December 2020

Identifiers

DOI

10.1021/JP1052216

1 reference

31 July 2017

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31 July 2017

1 reference