Grid-technology for chemical reactions calculation

Authors:
G. G. Balint-Kurti;A. V. Bogdanov;A. S. Gevorkyan;Yu. E. Gorbachev;T. Hakobyan;G. Nyman;I. Shoshmina
Affiliations:
University of Bristol, School of Chemistry, Bristol, UK;Institute for High Performance Computing and Integrated Systems, St.-Petersburg, Russia;Institute for Informatics and Automation Problems, NAS of Armenia, Yerevan;St.-Petersburg State Polytechnical University, St.-Petersburg, Russia;Yerevan Physical Institute, Yerevan, Armenia;Goteborg University, Goteborg, Sweden;Institute for High Performance Computing and Integrated Systems, St.-Petersburg, Russia
Venue:
Transactions on computational science VII
Year:
2010

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Abstract

We discuss a possible strategy for implementing a grid-based approach to realizing the immense computational resources required to compute reactive molecular scattering cross sections and rate constants.