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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

Resonances in the Ne + H2+ → NeH+ + H Proton-Transfer Reaction

Resonances in the Ne + H₂⁺ → NeH⁺ + H Proton-Transfer Reaction.

P. Gamallo, F. Huarte-Larrañaga, M. González.

J. Phys. Chem. A, 117 (2013) 5393-5400

Combined plot of the excitation function and differential cross section as a function of the collision energy.

The Ne + H₂⁺ → NeH⁺ + H reaction is relevant in plasma physics and has been for a long time a benchmark system for triatomic reactions, attracting experimental and theoretical interest. One of the most appealing features is the presence of oscillations in the excitation function that could be eventually measured. In this publication, two groups of the IQTCUB joined efforts to investigate the oscillations found in the integral cross section of Ne + H₂⁺, combining accurate time independent and time dependent quantum dynamics simulations. To do this we employed the best potential energy surface available, derived from ab initio MRCI calculations. From the analysis of our quantum dynamics simulations we proved that the oscillations correspond to true resonances which, arise from the influence of the global [Ne-H-H]⁺ minimum on the dynamics. As most data available on resonances in bimolecular reactions correspond to neutral systems and heavy-light-heavy kinematics, the present results and the latest experimental progresses achieved in reaction dynamics will probably encourage the experimentalists to carry out higher resolution studies on this benchmark system.