Ab Initio Molecular Dynamics Simulations and g-Tensor Calculations of Aqueous Benzosemiquinone Radical Anion: Effects of Regular and “T-Stacked” Hydrogen Bonds-Reference-Cited by-同舟云学术

Ab Initio Molecular Dynamics Simulations and g-Tensor Calculations of Aqueous Benzosemiquinone Radical Anion: Effects of Regular and “T-Stacked” Hydrogen Bonds

Published:2004-07-20 Issue:31 Volume:126 Page:9854-9861
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Asher James R.¹,Doltsinis Nikos L.¹,Kaupp Martin¹

Affiliation:

1. Contribution from the Institut für Anorganische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany and Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/ja0485053

Reference44 articles.

1. The primary and secondary acceptors in bacterial photosynthesis III. Characterization of the quinone radicals Q A − ⋅ and Q B − ⋅ by EPR and ENDOR

2. Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators

3. Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

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