The hpCADD NDDO Hamiltonian: Parametrization-Reference-Cited by-同舟云学术

The hpCADD NDDO Hamiltonian: Parametrization

Published:2017-08-02 Issue:8 Volume:57 Page:1907-1922
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Thomas Heike B.¹,Hennemann Matthias¹,Kibies Patrick²,Hoffgaard Franziska²,Güssregen Stefan³,Hessler Gerhard³,Kast Stefan M.²^ORCID,Clark Timothy¹^ORCID

Affiliation:

1. Computer-Chemie-Centrum, Department Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstr. 25, 91052 Erlangen, Germany

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

3. R&D, IDD, Structural Design and Informatics, Sanofi-Aventis Deutschland GmbH, Industriepark Höchst, 65926 Frankfurt am Main, Germany

Funder

Bundesministerium f?r Bildung und Forschung

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00080

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5. MD simulations using distributed multipole electrostatics: Structural and spectroscopic properties of CO- and methane-containing clathrates

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