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This special issue of the Journal of Computational Methods in Science and Engineering (JCMSE) consists of a selection of papers about the presentations in the IV Congress of Theoretical Physical and Computational Chemistry (IV-CFQTC), held at Altos de Pipe, Caracas, in the Instituto Venezolano de Investigaciones Científicas (IVIC), from 26 to 28 November 2012. The articles were written by the most important Venezuelan scientists in areas of molecular modeling, theoretical chemistry, computational catalysis, bioinformatic and medicinal chemistry, calculations of reaction mechanisms and kinetics, prediction of molecular electric and magnetic properties, and chemical process simulation in the industry. Several international invited researchers attended to the IV-CFQTC with 9 plenary lectures of high scientific quality and 68 posters distributed into two sessions were also presented. The attendance was more than 100 participants from different universities and research institutes.

Special issue: IV Congress of Theoretical and Computational Physical Chemistry. 26–28 of November of 2012, Altos de Pipe, Caracas, Venezuela