A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water-Reference-Cited by-同舟云学术

A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water

Published:2021-09-13 Issue:10 Volume:17 Page:6366-6386
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Sharma Bikramjit¹^ORCID,Tran Van Anh²,Pongratz Tim³,Galazzo Laura⁴,Zhurko Irina⁵,Bordignon Enrica⁴,Kast Stefan M.³^ORCID,Neese Frank²^ORCID,Marx Dominik¹

Affiliation:

1. Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany

2. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

3. Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Str. 4a, 44227 Dortmund, Germany

4. Faculty of Chemistry and Biochemistry, Ruhr University Bochum, 44780 Bochum, Germany

5. Laboratory of Nitrogen Compounds, N.N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, NIOCH SB RAS, 9 Lavrentiev Avenue, 630090, Novosibirsk, Russia

Funder

Deutsche Forschungsgemeinschaft

Max-Planck-Gesellschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00582

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