Institute of Computational Chemistry and Catalysis

Research groups

Listing of Research Groups making up the Institute of Computational Chemistry and Catalysis

Design and Modelling of Reactions Catalysed by Transition Metals

Group Code:
GRCT0090
Principal Researcher/s:
Dr.  MIQUEL SOLA I PUIG  ¸  Dr.  ANNA ROGLANS RIBAS
Telephone:
972418357
Mail:
sec.iqcc@udg.edu
Webpage:
http://iqcc.udg.edu/wordpress/

The DiMoCat group is an interdisciplinary group of research comprising two subgroups: one from the area of organic chemistry and the other from the area of physical chemistry. The organic subgroup dedicates its research to the formation of carbon-carbon and carbon-heteroatom links employing catalytic systems based on transition metals. The aim is to design new reactions that demonstrate selectivity characteristics, to synthesise new molecules with added value, and/or to invent environmentally benign processes that represent more sustainable alternatives than current ones. The mechanical understanding of all these processes makes the use of computational calculations indispensable and these are carried out by the theoretical subgroup. The theoretical subgroup, apart from working on the computational study of the mechanisms of the reactions studied by the experimental group, works on the methodological development and application of tools developed to study the chemical link, electronic delocalisation, aromaticity, and non-linear optic properties.

Theoretical chemistry and Modelling and Molecular Engineering

Group Code:
GRCT0092
Principal Researcher/s:
Dr LUIS BLANCAFORT SAN JOSE¸ Dr MARCEL SWART
Telephone:
972418357
Mail:
sec.iqcc@udg.edu
Webpage:
http://iqcc.udg.edu/wordpress/

At the IQCC, the QTMEM groups together the computational chemists dedicated to the methodological development and application of the new methods to relevant chemical problems in the areas of life science, technology and energy. The main lines of research are:

  • Simulation and control of excited states and load transfer in biomolecules and molecular
    materials
  • Multiscalar moulding in (bio)chemistry
  • Design of enzymes: exploring the molecular basis of biocatalysis
  • New methods for quantum chemistry
  • Mathematical foundations of quantum chemistry and similarity

The group is a member of the Reference Network in Theoretical and Computational Chemistry of Catalonia and is associated with three projects of the National R&D Plan [CTQ2014-59212-P (“SpinEnzymeCat", Osuna, Swart), CTQ2015-70851-ERC (“SpinStateCat-EurExc", Swart), CTQ2015-69363-P (“Computing the excited state: from molecular spectres to multi chromophoric systems”, Blancafort)], a Marie Curie grant (MSCA-IF-2014-661160, Feixas) and an ERC-Starting (ERC-2015-StG-679001, Osuna).

Bio-Inspired Supramolecular Catalysis (QBIS-CAT)

Group Code:
GRCT0095
Principal Researcher/s:
Dr.  MIGUEL COSTAS SALGUEIRO  ¸  Dr.  XAVIER RIBAS SALAMAÑA
Telephone:
972418356
Mail:
sec.iqcc@udg.edu
Webpage:
http://iqcc.udg.edu/wordpress/

The QBIS-CAT research group was created in 2005 by Dr. Miquel Costas and Dr. Xavi Ribas. At present, it is formed of three senior IPs (Dr. Anna Company joined as group leader in 2011). Research by the QBIS-CAT group is dedicated to the preparation and study of relevant molecules in Biological Inorganic Chemistry, Catalysis and Supramolecular Chemistry. This is reflected in four main lines of research: a) Bio-inspired catalysis of oxidation of C-H and C=C links with first series of transition metals, b) Sustainable C-X and C-H functionalisation through first series of transition metals, c) Catalysis for the production of energy and d) Supramolecular nanoboxes for chemistry in confined spaces.