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Variational particle number approach for rational compound design

von Lilienfeld, O. Anatole and Lins, Roberto D. and Rothlisberger, Ursula. (2005) Variational particle number approach for rational compound design. Physical Review Letters, 95 (15). p. 153002.

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Abstract

Within density functional theory, a variational particle number approach for rational compound design (RCD) is presented. An expression for RCD is obtained in terms of minimization of a suitably defined energy penalty functional whose gradients are the nuclear and the electronic chemical potential. Using combined quantum and molecular mechanics, a nonpeptidic anticancer drug candidate is designed.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
ISSN:0031-9007
e-ISSN:1079-7114
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:12 Apr 2017 13:46
Deposited On:20 Jun 2016 11:15

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