LOBSTER: A tool to extract chemical bonding from plane-wave based DFT-Reference-Cited by-同舟云学术

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LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

Published:2016-02-24 Issue:11 Volume:37 Page:1030-1035
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Maintz Stefan¹,Deringer Volker L.¹,Tchougréeff Andrei L.¹²³,Dronskowski Richard¹⁴

Affiliation:

1. Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1; 52056 Aachen Germany

2. Department of Chemistry; Moscow State University, Vorobyevy Gory 1; Moscow 119992 Russia

3. Moscow Center for Continuous Mathematical Education, Bol. Vlasyevskiy per. 11; Moscow 119002 Russia

4. Jülich-Aachen Research Alliance, JARA-HPC, RWTH Aachen University; 52056 Aachen Germany

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference61 articles.

1. Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

2. Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies

3. Electronic Population Analysis on LCAO‐MO Molecular Wave Functions. III. Effects of Hybridization on Overlap and Gross AO Populations

4. Electronic Population Analysis on LCAO‐MO Molecular Wave Functions. IV. Bonding and Antibonding in LCAO and Valence‐Bond Theories

5. An Extended Hückel Theory. I. Hydrocarbons

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