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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…
- Direction team
  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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- IQTCUB Annual Reports
  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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Research
The IQTC is working in three main Research Areas and publishes 150 articles in the most prestigious international Journals
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The IQTC contributes to initiate chemistry undergraduate students to the discipline or to improve previous knowledge in Computational Chemistry
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The IQTC work in the Promotion and encouragement of research and helps young students initiate a Scientific Career
News & Events
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Events

Home | Conferences & Seminars

Young Electrochemists: Recent Advances in Theoretical and Computational Electrochemistry

All times are CET (Barcelona, UTC+1), all presentations are 30 min + 10 min questions + 5-minute breaks. Free attendance, no registration needed.

Day 1 (Thursday, December 9)

Link: https://ub-edu.zoom.us/j/98401000757?pwd=cFlreXJnVFp3dzZnT3NjVDFUTXFVQT09

09:30 Tej Choksi (Nanyang Technological University). Enhancing the selectivity of oxygen- and CO₂-reduction electrocatalysts by tailoring chemical environments beyond the binding site.

10:15 Núria López (ICIQ, Spain). TBD.

11:00 Kai Exner (University of Duisburg-Essen, Germany). A new perspective on the theoretical description of the oxygen electrocatalysis.

11:45 Egill Skúlason (University of Iceland, Iceland). TBD.

BREAK: 12:30

14:00 Santiago Builes (Eafit University, Colombia). Incorporating adsorbate-solvent interactions into computational electrocatalysis models.

14:45 Raffaella Buonsanti (EPFL, Switzerland). Tailored Cu-based nanocrystals to unlock selectivity pathways in the electrochemical CO₂ reduction reaction.

15:30 Max García-Melchor (Trinity College Dublin, Ireland). Modelling and accelerated rational design of electrocatalysts for water splitting.

16:15 Ian McCrum (Clarkson University, USA). Alkaline hydrogen evolution: insights from theory and experiments for catalyst design.

END: 17:00

Day 2 (Friday, December 10)

Link: https://ub-edu.zoom.us/j/99773828735?pwd=UmxIencvZ3FTOWZkNUhkZm9tY2Qrdz09

09:30 Alexander Bagger (University of Copenhagen, Denmark). Predicting selectivity from a correlation perspective; CO₂RR, NO_xRR, N₂RR…

10:15 Hideshi Ooka (RIKEN, Japan). Shift of the volcano apex with applied overpotential: microkinetic prediction and experimental verification.

11:00 Paula Sebastián-Pascual (University of Copenhagen, Denmark). Experimental assessment of the surface structure and electrolyte effects on CO electroreduction on Cu well defined surfaces.

11:45 Heine Hansen (Technical University of Denmark, Denmark). Understanding the water splitting reaction on ceria.END: 12:30