Grid-Technology for chemical reactions calculation

Authors:
Gabriel Balint-Kurti;Alexander Bogdanov;Ashot Gevorkyan;Yuriy Gorbachev;Tigran Hakobyan;Gunnar Nyman;Irina Shoshmina;Elena Stankova
Affiliations:
School of Chemistry, University of Bristol, Bristol, UK;Institute for High Performance Computing and Information Systems, St.-Petersburg, Russia;Institute for Informatics and Automation Problems NAS of Armenia, Yerevan, Armenia;St.-Petersburg State Polytechnical University, St.-Petersburg, Russia;Yerevan Physical Institute, Yerevan, Armenia;Goteborg University, Goteborg, Sweden;Institute for High Performance Computing and Information Systems, St.-Petersburg, Russia;Institute for High Performance Computing and Information Systems, St.-Petersburg, Russia
Venue:
ICCS'05 Proceedings of the 5th international conference on Computational Science - Volume Part III
Year:
2005

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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.