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Parametric representation of molecular surfaces

Bugeanu, Monica and Harbrecht, Helmut. (2018) Parametric representation of molecular surfaces. International journal of quantum chemistry, 119. e25695.

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Official URL: https://edoc.unibas.ch/67044/

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Abstract

This article is dedicated to the computation of a parametric representation of solvent excluded surfaces and isosurfaces by smooth four‐sided patches. Such surface representations allow for the isoparametric discretization of the boundary integral equations which arise from solvation continuum models. Thus, higher‐order ansatz functions can be applied in the boundary element method that is commonly used to solve the underlying equations, yielding a more accurate approximation of the sought apparent surface charge. Numerical results are reported to illustrate the approach.
Faculties and Departments:05 Faculty of Science > Departement Mathematik und Informatik > Mathematik > Computational Mathematics (Harbrecht)
UniBasel Contributors:Harbrecht, Helmut and Bugeanu, Monica
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:Wiley
ISSN:0020-7608
e-ISSN:1097-461X
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:06 Dec 2018 17:00
Deposited On:05 Dec 2018 10:54

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