SCC-DFTB parameters for simulating hybrid gold-thiolates compounds-Reference-Cited by-同舟云学术

SCC-DFTB parameters for simulating hybrid gold-thiolates compounds

Published:2015-08-17 Issue:27 Volume:36 Page:2075-2087
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Fihey Arnaud¹,Hettich Christian²,Touzeau Jérémy¹,Maurel François¹,Perrier Aurélie¹,Köhler Christof²,Aradi Bálint²,Frauenheim Thomas²

Affiliation:

1. Laboratoire Interfaces, Traitements, Organisation Et Dynamique Des Systèmes (ITODYS), CNRS UMR 7086; Université Paris Diderot Sorbonne Paris Cité; Bâtiment Lavoisier, 15 Rue Jean Antoine De Baïf Paris Cedex 13 75205 France

2. Bremen Center for Computational Materials Science (BCCMS); Universität Bremen; Am Fallturm 1 Bremen 28359 Germany

Funder

GENCI-CINES/IDRIS

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference69 articles.

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5. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

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