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Molecular grand-canonical ensemble density functional theory and exploration of chemical space

von Lilienfeld, O. Anatole and Tuckerman, Mark E.. (2006) Molecular grand-canonical ensemble density functional theory and exploration of chemical space. Journal of Chemical Physics, 125 (15). p. 154104.

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Official URL: http://edoc.unibas.ch/43370/

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Abstract

We present a rigorous description of chemical space within a molecular grand-canonical ensemble multi-component density functional theory framework. A total energy density functional for chemical compounds in contact with an electron and a proton bath is introduced using Lagrange multipliers which correspond to the energetic response to changes of the elementary particle densities. From a generalized Gibbs-Duhem equation analog, reactivity indices such as the nuclear hardness and a molecular Fukui function, which couples the grand-canonical electronic and nuclear degrees of freedom, are obtained. Maxwell relations between composition particles, ionic displacements, and the external potential are discussed. Numerical results for the molecular Fukui function are presented as well as finite temperature estimates for the oxidation of ammonia.
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:AIP Publishing
ISSN:0021-9606
e-ISSN:1089-7690
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:12 Apr 2017 13:41
Deposited On:20 Jun 2016 11:12

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