Within the activities of the D37 COST Action, we have further developed the quantum dynamics framework of the grid empow- ered molecular simulator (GEMS) implemented on the segment of the European grid available to the COMPCHEM (computa- tional chemistry) virtual organization. GEMS does now include in a full ab initio approach, the evaluation of the detailed quantum (both time dependent and time independent) dynamics of small
An Extension of the Grid Empowered Molecular Simulator to Quantum Reactive Scattering
RAMPINO, SERGIO;FAGINAS LAGO, Maria Noelia;LAGANA', Antonio;
2012
Abstract
Within the activities of the D37 COST Action, we have further developed the quantum dynamics framework of the grid empow- ered molecular simulator (GEMS) implemented on the segment of the European grid available to the COMPCHEM (computa- tional chemistry) virtual organization. GEMS does now include in a full ab initio approach, the evaluation of the detailed quantum (both time dependent and time independent) dynamics of smallFile in questo prodotto:
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