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On the Study of Crystal Structures by Simulation and Modeling
1  Department of Organic Chemistry II, Faculty of Science and Technology, University of Basque Country (UPV/EHU)


This work is a review of techniques and models for the simulation of crystalline structures. On the one hand, molecular simulation techniques are explained, including quantum techniques such as ab initio, semi-empirical and DFT, and on the other hand classical techniques such as minimization, molecular dynamics and Monte Carlo. Applications of molecular simulation techniques are also analyzed: determination of crystalline structures, how to proceed to create a model and Software example.

Keywords: crystal structures; model; simulation