IVIChem: An integrative web environment for computational chemistry

Issue title: III Congress of Theoretical and Computational Physical Chemistry, 2–4 December 2010, Altos de Pipe, Caracas, Venezuela

Guest editors: Humberto Soscunxy, Fernando Ruettez and Anibal Sierraltaz

Article type: Research Article

Authors: Sojo, Víctor^{a; b} | Peraza, Alexander^a | Ruette, Fernando^{a; *} | Sánchez, Morella^a | Acosta, A. Eleonora^b

Affiliations: [a] Laboratorio de Química Computacional, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Caracas, Venezuela | [b] Facultad de Ciencias, Universidad Central de Venezuela, Caracas, Venezuela | [x] Centro Tecnológico, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela | [y] Departamento de Química, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela

Correspondence: [*] Corresponding author: Fernando Ruette, Laboratorio de Química Computacional, Centro de Química, Instituto Venezolano de Investigaciones Científicas (IVIC), Caracas, Venezuela. E-mail: [email protected].

Abstract: IVIChem is an integrative web environment for computational chemistry that can be accessed globally from any typical computer via the World Wide Web. It assists users all along the research pipeline by facilitating the introduction of molecular geometries, specification of options for a calculation, assembling input files, submission to the calculation queue, monitoring the status of calculations, and graphical analysis of results. IVIChem's graphical user interfaces considerably improve the usability of computational chemistry software in different areas of chemical modeling, and they enhance the performance of researchers by automating the analysis of results and the addition of further calculation packages.

Keywords: IVIChem, user interfaces, GUI, computational chemistry, AgilUs, usability, MOPAC, CATIVIC

DOI: 10.3233/JCM-2012-0428

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 12, no. 4-6, pp. 397-406, 2012