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The IQTCUB is integrated by more than 60 researchers, experts in several fields of the Theoretical and Computational Chemistry
- About IQTC
  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.
- Director’s welcome
  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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  Direction team Prof. Eliseo Ruiz Sabin Director Prof. Jordi Poater Teixidor Secretary Prof. Iberio de P. Ribeiro Moreira Treasurer Prof. Francesc Illas i Riera Board Member
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  Here are of the annual IQTCUB activity reports that are available to download: IQTCUB report of 2018 ( CAT | ENG ) IQTCUB report of 2017 ( CAT | ENG ) IQTCUB report of 2016 ( CAT | ENG ) IQTCUB report of 2015 ( CAT | ENG ) IQTCUB report of 2014 ( CAT | ENG ) IQTCUB report of 2013 ( CAT | ENG ) IQTCUB report of 2012 ( CAT | ENG ) IQTCUB report of 2011 ( CAT ) IQTCUB report of 2010 ( CAT ) IQTCUB report of 2009 and 2008 ( CAT )
- XRQTC disseminating video
  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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The IQTC is working in three main Research Areas and publishes 150 articles in the most prestigious international Journals
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Research Highlights

Home | Highlights 2013

Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms

Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms.

S.M. Kozlov, H.A. Aleksandrov, J. Goniakowski, K.M. Neyman.

J. Chem. Phys., 139 (2013) 084701, 1-10

Platinum nanoparticles of different shape, size and orientation on MgO(100) support studied by means of density functional calculations.

The computational study addressed the effect of an oxide support, MgO(100), on relative energies and various properties of Pd and Pt nanoparticles (NPs) that consist of up to 155 atoms (1.6 nm in size). While the support is found to significantly affect relative stabilities of NPs, other properties of NPs such as electronic structure and interatomic distances within NP do not notably change upon deposition. This is one of the first electronic structure studies, where the effect of oxide support on sizable metal nanoparticles was investigated. This work paves the way to more realistic modeling of such complex phenomena as metal-support interaction in heterogeneous catalysis.