Titlebook: Computational Science and Its Applications – ICCSA 2017; 17th International C Osvaldo Gervasi,Beniamino Murgante,Alfredo Cuzzocr Conference

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Acetone-Water Mixtures: Molecular Dynamics Using a Semiempirical Intermolecular Potentialcetone interaction is presented. To this purpose we have considered four interaction centers on the acetone molecule and only one on the small water molecule. Then, the non electrostatic intermolecular interaction between pairs of interaction centers placed on different molecules has been modeled ad

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Synchronized Content and Metadata Management in a Federation of Distributed Repositories of Chemicalctic-scientific material, its properties and its locations. A shared metadata database is the synchronization point of reference and it allows to improve performance in terms of searching and downloading. The proposed federation is meant to deal with a large variety of different contents though the

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Open Molecular Science for the Open Science Cloudpilots have been selected to provide its core services. In this paper, the characteristics of the (not selected for funding) Open Molecular Science pilot SUMO-Chem are described and further referring to two particularly innovative services: the distributed ab initio collaborative simulator of molecu

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Continuous Relaxation of MINLP Problems by Penalty Functions: A Practical Comparisonch relies on the continuous relaxation of the MINLP problem by adding a specific penalty term to the objective function. A new penalty algorithm that addresses simultaneously the reduction of the error tolerances for optimality and feasibility, as well as the reduction of the penalty parameter, is d

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Combining Filter Method and Dynamically Dimensioned Search for Constrained Global Optimizationex constrained global optimization problems. The DDS is a stochastic global algorithm for solving bound constrained problems that in each iteration generates a randomly trial point perturbing some coordinates of the current best point. The filter technique controls the progress related to optimality