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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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Home | New trends 2

New Trends in Computational Chemistry -ed. 2022 – Program

Thursday, September 8th

9:30-9:40	Welcome by Eliseo Ruiz Sabin, IQTC Director
Opening Session	Chair: Dr. Maria Fumanal
09:40-10:30	Prof. Ivano Tavernelli, IBM Zurich Research Laboratory “Quantum Computing Applications in Quantum Chemistry”
10:30-10:40	Dr. Oriol Pineda, Red Española de Supercomputación (RES) “The Spanish Supercomputing Network (RES): HPC and Data Resources for a scientific revolution”
10:40-11:20	Dr. Xavier Bonet Monroig, Universiteit Leiden “Variational quantum algorithms for quantum chemistry in the NISQ era”
Session 2	Chair: Dr. Ángel Morales
11:20-11:50	Coffee Break
11:50-12:20	Mr. Lluc Garcia, Ideaded-UB “Highly adiabatic quantum driving at low energy cost”
12:20-12:50	Dr. Marta P. Estarellas, Qilimanjaro Quantum Tech “Analog Quantum Computing: from the lab to the industry”
12:50-15:30	Lunch Break
Session 3	Chair: Dr. Jordi Cirera
15:30-16:10	Prof. David Mazziotti, University of Chicago “Simulating Many-fermion Systems with a Contracted Quantum Eigensolver”
16:10-16:50	Dr. Nicholas Mayhall, Virginia Tech “Fast state preparation for variational quantum algorithms to outrace decoherence”
16:50-17:20	Coffee Break
17:20-18:00	Prof. Sabre Kais, Purdue University “Quantum Machine Learning for Complex Many-Body Systems”

Friday, September 9th

Session 4	Chair: Dr. Sergi Vela
9:30-10:10	Dr. Jakob Kottmann, Freie Universität Berlin “Molecular Quantum Circuit Design”
10:10-10:50	Dr. Javier Segarra Martí, Instituto de Ciencia Molecular (ICMOL) “Computational photochemistry in noisy intermediate-scale quantum computers: the electron correlation problem”
10:50-11:20	Dr. Elisabet Ortega Carrasco, HPCNow “Taking advantage of quantum computing without having a quantum computer”
11:20-11:50	Coffee Break
Session 5	Chair: Dr. Francesc Viñes
11:50-12:30	Dr. David Muñoz, Cambridge Quantum Computing Ltd. “Novel methods for noise mitigation and circuit depth optimization in chemistry simulations on today’s quantum computers”
12:30-13:00	Dr. Alba Cervera, Barcelona Supercomputing Center “Quantum Algorithms in Near Term devices”
13:00-13:10	Closing Remarks

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