Spin-inversion mechanisms in O 2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations

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2020
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Abstract
Spin-inversion dynamics in O2 binding to a model heme complex, which consisted of Fe(II)-porphyrin and imidazole, were studied using nonadiabatic wave packet dynamics calculations. We considered three active nuclear degrees of freedom in the dynamics, including the motions along the Fe-O …
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Authors Saito K;Watabe Y;Miyazaki T;Takayanagi T;Hasegawa JY;;
Journal journal of computational chemistry
Year 2020
DOI
DOI not found
URL
http://www.ncbi.nlm.nih.gov/pubmed/32841410##similar
Keywords
National Center for Biotechnology Information NCBI NLM MEDLINE pubmed abstract nih national institutes of health national library of medicine pmid:32841410 doi:10.1002/jcc.26409 Kohei Saito Yuya Watabe Jun-Ya Hasegawa

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