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Alchemical variations of intermolecular energies according to molecular grand-canonical ensemble density functional theory

von Lilienfeld, O. Anatole and Tuckerman, M. E.. (2007) Alchemical variations of intermolecular energies according to molecular grand-canonical ensemble density functional theory. Journal of Chemical Theory and Computation, 3 (3). pp. 1083-1090.

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Official URL: http://edoc.unibas.ch/53249/

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Abstract

Molecular grand-canonical density functional theory [J. Chem. Phys. 2006, 125, 154104] is employed for the alchemical variation of intermolecular energies due to changes in the chemical composition of small molecules. We investigate the interaction of a fixed binding target, formic acid, with a restricted chemical space, corresponding to an isoelectronic 10-proton system which includes molecules such as CH4, NH3, H2O, and HF. Differential expressions involving the nuclear chemical potential are derived, numerically evaluated, tested with respect to finite difference results, and discussed regarding their suitability as gradients of the intermolecular energy with respect to compositional variations.
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 Chemical Society
ISSN:1549-9618
e-ISSN:1549-9626
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:25 Jan 2017 12:59
Deposited On:25 Jan 2017 12:59

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