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The IQTCUB is integrated by more than 60 researchers, experts in several fields of the Theoretical and Computational Chemistry
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  The Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona (IQTCUB) is integrated by more than 60 researchers, experts in several fields of the Theoretical and Computational Chemistry. The research activity carried out at the IQTCUB covers methods and computational tools development, application of several techniques of electronic structures and simulation to problems in materials science, the study of reactivity and reaction dynamics in chemical reactions as well as of biological systems and soft-matter. The main goal is to generate synergies between researchers encouraging the interdisciplinary activities that allow to tackle new challenges. Another important goal is to share expertise in handling the computational resources, which are the main tools in this type of research. See the IQTCUB director’s welcome. For a more detailed information see the 2017 IQTCUB Scientific Activity Report and the XRQTC disseminating video.
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  The Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona (IQTCUB) was created by the university Government Board on 27th November 2007 involving professors and researchers of different departments of the Faculties of Chemistry and Physics of the Universitat de Barcelona. Nowadays, also some groups of the Faculty of Pharmacy belong to the Institute. The common theme of the research projects conducted at the Institute is the use of methods that are rooted in quantum chemistry, recently it is also open to experimental groups of our Departments with deep collaborations with those focusing on computational chemistry. This should help to increase the multidisciplinary character of our research. Although traditionally the research at IQTCUB is mainly focused on chemistry, it is different from one would expect of a traditional chemist. Indeed, the common tools employed by the researchers at IQTCUB do not belong to a typical laboratory, but to a virtual computational “laboratory”. This “laboratory” is usually a gateway to our computational resources or to the supercomputing centers with even larger computacional facilities. The main goal of theoretical and computational chemistry is to achieve a detailed understanding of chemical and physical processes in order to assist in the interpretation…
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  You are welcome to see this video elaborated by XRQTC.This is a project done with the support of Direccio General de Recerca de la Generalitat de Catalunya through AGAUR. Authors: Xavier Gimenez (UB), Lourdes Vega (Matgas), Jean Didier Marechal (UAB).
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Research Highlights

Home | Highlights 2013

A Model Potential for Acetonitrile: from Small Clusters to Liquid

A Model Potential for Acetonitrile: from Small Clusters to Liquid

M. Albertí, A. Amat, F. De Angelis, F. Pirani

J. Phys. Chem. B., 117 (2013) 7065.

Mean diffusion coeficients (D) and density (d) for the pure acetonitrile obtained by means MD simulations using a NpT ensemble at several temperatures (N = 343, p = 1 bar) compared with experimental results (red circles)

The CH₃CN-CH₃CN and ion-CH₃CN (ion= Li⁺, Na⁺, K⁺, I^– ) interaction potentials, allowing the modelitation of both pure acetonitrile and its solutions, are presented. The interaction potentials have been constructed to be used in the study of dye-sensitized solar cells. The first step in the construction of the potential model is to assume the total separability of electrostatic and nonelectrostatic interactions, the late being represented by menas of the Improved Lennard Jones function, whose relevant parameters have been derived from values of the polarizability assigned to the ions and to different groups on the CH₃CN molecule, compatible with the whole molecular polarizability. By means of Molecular Dynamics simulations and the application of the interaction potential, small clusters of acetonitrile, (CH₃CN)_2,3,4 , ion-acetonitrile clusters of the ion- (CH₃CN)₃₆ type and liquid acetonitrile have been investigated.