About
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 )
- IQTCUB Equity Plan
- 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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  Staff Directory
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Education & Outreach
The IQTC contributes to initiate chemistry undergraduate students to the discipline or to improve previous knowledge in Computational Chemistry
Open Positions
The IQTC work in the Promotion and encouragement of research and helps young students initiate a Scientific Career
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Check out the latest news and the updated Agenda of the IQTC
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Education & Outreach

Home | Conferences & Symposium

IQTC meeting 2026

The 2026 Meeting of the Institut de Química Teòrica i Computacional (IQTC), scheduled for November 2nd and 3rd, will promote the opportunity of showing and discussing your research work by means of posters exhibition.

For any questions regarding the posters, please contact: rosadesouza@ub.edu

November 2nd, Aula Magna Enric Casasses – Chair: Maria Guix

Time	Speaker	Title
15:00-15:15	Welcome by Eliseo Ruiz
15:15-16:15	Sílvia Osuna	“Rational Design of Efficient Enzymes”
16:15-16:25	Marc Espín	Do IT Now – HPC Services
16:25-16:55	Alessandro Sorrenti	“Controlling Dissipative DNA-based Systems and Porous Supramolecular Materials under Non-equilibrium Conditions”
16:55-17:15	Coffee Break + Poster Session – Vestíbul Martí i Franquès
17:15-17:35	Malcolm Jardine	“Utilizing Machine Learning to Predict Band Gaps of Modular Materials from Their Molecular Building-Blocks2
17:35-18:05	Alba Nin	“Enhancing the Activity of CpFAH12: Insights from Redox Partner Interactions and Electron Transfer Pathways”

Zoom link: https://ub-edu.zoom.us/j/92730342052?pwd=Iz2AlDzX1lCzHaSGp08BjBF1cAB2DW.1
ID: 927 3034 2052
Code: 495324

November 3rd, Aula Magna Enric Casasses – Chair: Mario Palacios

9:30-10:00	Magda Pascual	“Polyoxometalates as Molecular Building Blocks for Advanced Inorganic Materials”
10:00-10:15	Mireia Gomez	“In Silico Identification of Potential Modulators of Choline Trimethylamine-Lyase (CutC)”
10:15-10:35	Anna Vidal	“Modeling Ni-based Nanoscaled Hybrid Magnetic Materials with Implications in Photocatalysis”
10:35-11:05	Marina Corbella	“Modelling AraC/XylS Transcriptional Regulators: From Minimal Domain Engineering to Drug Design”
11:05-11:40	Coffee Break + Poster Session – Vestíbul Martí i Franquès
11:40-12:00	Emanuele Telari	“Leveraging Machine Learning Interatomic Potentials for Catalyst Characterization”
12:00-13:00	Shahzada Ahmad	“From Mountains to Semiconductors: The electron revolution”
13:00-13:05	Closing remarks by Eliseo Ruiz
13:05-14:45	Lunch + Poster Session – Vestíbul Martí i Franquès

Zoom link: https://ub-edu.zoom.us/j/99619182842?pwd=4affkSxD0wEJT6ZCFCmV0zTbEvQeKu.1
ID: 996 1918 2842
Code: 546093