Approximately spin-projected geometry optimization method and its application to di-chromium systems-Reference-Cited by-同舟云学术

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Approximately spin-projected geometry optimization method and its application to di-chromium systems

Published:2007-07 Issue:4-6 Volume:442 Page:445-450
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Kitagawa Yasutaka,Saito Toru,Ito Masahide,Shoji Mitsuo,Koizumi Kenichi,Yamanaka Shusuke,Kawakami Takashi,Okumura Mitsutaka,Yamaguchi Kizashi

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference26 articles.

1. Structure, strain, and reorganization energy of blue copper models in the protein

2. Hybrid quantum mechanics/molecular mechanics studies of the active site of the blue copper proteins amicyanin and rusticyanin

3. Structure, redox, pK a, spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathways

4. Density functional theory: coverage of dynamic and non-dynamic electron correlation effects

5. Discussion on The Hartree-Fock Approximation

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