SIMBEX: a portal for the a priori simulation of crossed beam experiments
Future Generation Computer Systems - Special issue: Computational chemistry and molecular dynamics
A survey on web services composition
International Journal of Web and Grid Services
Grid services: principles, implementations and use
International Journal of Web and Grid Services
On the structuring of the computational chemistry virtual organization COMPCHEM
ICCSA'06 Proceedings of the 6th international conference on Computational Science and Its Applications - Volume Part I
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The Potential Energy Surface (PES) of the N + N2 atom diatom system has been reformulated using the Largest Angle Generalisation of the Rotating Bond Order (LAGROBO) functional form for interpolating ab initio points in the short distance region and using a modified Lennard-Jones functional form to model the van der Waals interaction at long range. On the proposed surface extended quantum calculations have been performed using the Dynamics module of the Grid Empowered Molecular Simulator (GEMS) on the European Grid platform. The values of the calculated thermal rate coefficients fairly well reproduce the experimental results.