Abstract
SUPSIM is a web application, based on the Java Servlet technologies, to compute ab-initio potential energy surfaces of molecular systems for subsequent dynamical properties calculation. We describe the architecture of SUPSIM, its current implementation, and its possible future developments to tackle chemical systems of increasing complexity.
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Keywords
- Potential Energy Surface
- Resource Description Framework
- Grid Service
- Chemical Markup Language
- Quantum Chemistry Package
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Storchi, L., Tarantelli, F., Laganà, A. (2006). Computing Molecular Energy Surfaces on a Grid. In: Gavrilova, M., et al. Computational Science and Its Applications - ICCSA 2006. ICCSA 2006. Lecture Notes in Computer Science, vol 3980. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11751540_71
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DOI: https://doi.org/10.1007/11751540_71
Publisher Name: Springer, Berlin, Heidelberg
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