Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules-Reference-Cited by-同舟云学术

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules

Published:2017-07-24 Issue:25 Volume:38 Page:2171-2185
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Gruden Maja¹^ORCID,Andjeklović Ljubica²,Jissy Akkarapattiakal Kuriappan³,Stepanović Stepan²,Zlatar Matija²,Cui Qiang⁴^ORCID,Elstner Marcus³

Affiliation:

1. Center for Computational Chemistry and Bioinformatics, Faculty of Chemistry, University of Belgrade; Studentski Trg 12-16 Belgrade 11001 Serbia

2. Department of Chemistry; IChTM, University of Belgrade; Studentski Trg 12-16, 11001 Belgrade Serbia

3. Institute of Physical Chemistry & Institute of Biological Interfaces (IBG-2), Karlsruhe Institute of Technology; Kaiserstr. 12 Karlsruhe 76131 Germany

4. Department of Chemistry; University of Wisconsin - Madison; Madison Wisconsin

Funder

German Academic Exchange Service

Serbian Ministry of Education and Science

National Institutes of Health

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference68 articles.

1. Semiempirical quantum–chemical methods

2. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model. [Erratum to document cited in CA103(2):11627f]

3. Optimization of parameters for semiempirical methods I. Method

4. Optimization of parameters for semiempirical methods II. Applications

5. Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

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