Simulation of Heme Using DFT + U: A Step toward Accurate Spin-State Energetics-Reference-Cited by-同舟云学术

Simulation of Heme Using DFT + U: A Step toward Accurate Spin-State Energetics

Published:2007-06-01 Issue:25 Volume:111 Page:7384-7391
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Scherlis Damián A.¹,Cococcioni Matteo¹,Sit Patrick¹,Marzari Nicola¹

Affiliation:

1. Departamento de Química Inorgánica, Analítica y Química Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Buenos Aires (C1428EHA), Argentina, Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455, and Department of Materials Science and Engineering, and Institute for Soldier Nanotechnologies, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp070549l

Reference40 articles.

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

2. Mössbauer effect study of the magnetic properties of S=1 ferrous tetraphenylporphyrin

3. Paramagnetic anisotropy, average magnetic susceptibility, and electronic structure of intermediate-spin S = 1 (5,10,15,20-tetraphenylporphyrin)iron(II)

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

5. Proton magnetic resonance characterization of the intermediate (S=1) spin state of ferrous porphyrins

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