Title of article
Design and implementation of a Grid application for direct calculations of reactive rates
Author/Authors
Faginas Lago، نويسنده , , N. and Lombardi، نويسنده , , A. and Pacifici، نويسنده , , L. and Costantini، نويسنده , , A.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2013
Pages
5
From page
103
To page
107
Abstract
A detailed description of a new hybrid computational machinery devoted to the semiclassical direct calculation of atom–diatom reaction rate coefficients implemented on the production computing Grid of European Grid Infrastructures is given. Related validation and performance tests are reported and discussed. State to state reactive scattering computational results obtained for the N + N2 atom–diatom system are compared with those obtained using a HPC cluster.
Keywords
GRID COMPUTING , semiclassical theory , Rate coefficients , Atom-diatom gas phase
Journal title
Computational and Theoretical Chemistry
Serial Year
2013
Journal title
Computational and Theoretical Chemistry
Record number
2286575
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