EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions

Johannes T Margraf; Matthias Hennemann; Bernd Meyer; Timothy Clark

doi:10.1007/s00894-015-2692-3

EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions

J Mol Model. 2015 Jun;21(6):144. doi: 10.1007/s00894-015-2692-3. Epub 2015 May 17.

Authors

Johannes T Margraf¹, Matthias Hennemann, Bernd Meyer, Timothy Clark

Affiliation

¹ Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany.

Abstract

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Graphical Abstract

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Electronic supplementary material: The online version of this article (doi:10.1007/s00894-015-2692-3) contains supplementary material, which is available to authorized users.

Publication types

Research Support, Non-U.S. Gov't