Literature DB >> 26583728

Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory.

Erik D Hedegård1, Jacob Kongsted1, Stephan P A Sauer2.   

Abstract

Year:  2013        PMID： 26583728     DOI： 10.1021/ct400171c

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN： 1549-9618            Impact factor:   6.006


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  6 in total

1.  Performance of DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals.

Authors:  Oleg I Gromov; Sergei V Kuzin; Elena N Golubeva
Journal:  J Mol Model       Date:  2019-03-11       Impact factor: 1.810

2.  Characterization of the Preprocessed Copper Site Equilibrium in Amine Oxidase and Assignment of the Reactive Copper Site in Topaquinone Biogenesis.

Authors:  Charles N Adelson; Esther M Johnston; Kimberly M Hilmer; Hope Watts; Somdatta Ghosh Dey; Doreen E Brown; Joan B Broderick; Eric M Shepard; David M Dooley; Edward I Solomon
Journal:  J Am Chem Soc       Date:  2019-05-28       Impact factor: 15.419

3.  One-electron bonds in copper-aluminum and copper-gallium complexes.

Authors:  Brendan J Graziano; Thais R Scott; Matthew V Vollmer; Michael J Dorantes; Victor G Young; Eckhard Bill; Laura Gagliardi; Connie C Lu
Journal:  Chem Sci       Date:  2022-05-05       Impact factor: 9.969

4.  Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase.

Authors:  Yusuf A Theibich; Stephan P A Sauer; Leila Lo Leggio; Erik D Hedegård
Journal:  Comput Struct Biotechnol J       Date:  2020-12-20       Impact factor: 7.271

5.  Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2- and [IrF6 ]2.

Authors:  Pi A B Haase; Michal Repisky; Stanislav Komorovsky; Jesper Bendix; Stephan P A Sauer
Journal:  Chemistry       Date:  2017-12-04       Impact factor: 5.236

6.  Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer.

Authors:  Abhishek Sirohiwal; Frank Neese; Dimitrios A Pantazis
Journal:  J Am Chem Soc       Date:  2019-02-06       Impact factor: 15.419
  6 in total

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