(Q58205716)

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Molecular structures and electron distributions of higher-valent iron and manganese porphyrins: Density functional theory calculations and some preliminary open-shell coupled-cluster results

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scholarly article

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Molecular structures and electron distributions of higher-valent iron and manganese porphyrins: Density functional theory calculations and some preliminary open-shell coupled-cluster results (English)

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density functional theory

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based on heuristic

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author name string

ABHIK GHOSH

1

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TORGIL VANGBERG

2

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EMMANUEL GONZALEZ

3

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PETER TAYLOR

4

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publication date

March 2001

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Journal of Porphyrins and Phthalocyanines

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05

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03

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345-356

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A First-Principles Quantum Chemical Analysis of the Factors Controlling Ruffling Deformations of Porphyrins: Insights from the Molecular Structures and Potential Energy Surfaces of Silicon, Phosphorus, Germanium, and Arsenic Porphyrins and of a Perox

1 reference

https://api.crossref.org/works/10.1002%2FJPP.317

21 January 2018

Valence tautomerism and macrocycle ruffling in nickel(III) porphyrins

1 reference

https://api.crossref.org/works/10.1002%2FJPP.317

21 January 2018

Resonance Raman evidence for oxygen exchange between the FeIV = O heme and bulk water during enzymic catalysis of horseradish peroxidase and its relation with the heme-linked ionization

1 reference

https://api.crossref.org/works/10.1002%2FJPP.317

21 January 2018

Coupled cluster theory for high spin, open shell reference wave functions

1 reference

https://api.crossref.org/works/10.1002%2FJPP.317

21 January 2018

High-valent transition metal chemistry. Moessbauer and EPR studies of high-spin (S = 2) iron(IV) and intermediate-spin (S = 3/2) iron(III) complexes with a macrocyclic tetraamido-N ligand

1 reference

https://api.crossref.org/works/10.1002%2FJPP.317

21 January 2018

A manganese(V)-oxo complex

1 reference

https://api.crossref.org/works/10.1002%2FJPP.317

21 January 2018

A water-stable manganese(V)-oxo complex: definitive assignment of a .nu.Mnv.tplbond.O infrared vibration

1 reference

https://api.crossref.org/works/10.1002%2FJPP.317

21 January 2018

Identifiers

10.1002/JPP.317

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