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RESEARCH AREA
CATALYSIS, ENERGY AND ENVIRONMENT
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RESEARCH AREA
NANOMATERIALS FOR EMERGENT TECHNOLOGIES
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RESEARCH AREA
BIOCATALYSIS AND DRUG DISCOVERY
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RESEARCH AREA
CATALYSIS, ENERGY AND ENVIRONMENT
CATALYSIS, ENERGY AND ENVIRONMENT
Description
What are the mechanisms of crucial chemical processes in energy conversion? Computational chemistry modelling can help in the design of new catalytic materials that can be crucial for electricity production in fuel-cell systems, as well as the catalysts involved in the activation of CO2 and chemical or electrochemical conversion into useful molecules such as methane, ethylene or ethanol. Furthermore, theoretical approaches could also provide valuable insights into the mechanisms of the oil-water-rock interactions involved in the enhancement of oil recovery.
IQTC GROUPS + RESEARCHERS
• Nanoclusters and Nanostructured Materials: Stefan Bromley
• Reactivity of Nanostructures: Konstantin Neyman
• Kinetics and Reaction Dynamics: Miguel Gonzalez
• Electronic Structure: Jesus Jover
• Applied Computational Chemistry & Molecular Modelling: Ramon Sayos, Pablo Gamallo
• Surface Chemistry: Francesc Illas, Francesc Viñes, Federico Calle-Vallejo, Angel Morales
Highlight Publications
L. Vega, H. A. Aleksandrov, K. M. Neyman.
Chinese J. Catal., 40 (2019) 1749Kinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts
H. Prats, S. Posada-Pérez, J. A. Rodríguez, R. Sayós, F. Illas.
ACS Catal., 9 (2019) 9117-9126.D. Bahamon, A. Díaz-Márquez, P. Gamallo, L. F. Vega.
Chem. Eng. J., 324 (2018) 458.A. M. Mendes; B. Pamplona, S. Kumar; F. Ferreira da Silva, A. Aguilar, G. García, M. C. Bacchus_Montabonel, P. Limao-Vieira.
Front. Chem., 7 (2019) 157.J. M. Anglada, R. Crehuet, A. Solé.
Mol. Phys., 117 (2019) 1430.M. Blancafort-Jorquera, A. Vila, M. González.
Phys. Chem. Chem. Phys., 21 (2019) 21007.S. Kamalinahad, F. Viñes, P. Gamallo.
J. Phys. Chem. C 123 (2019) 27140. -
RESEARCH AREA
NANOMATERIALS FOR EMERGENT TECHNOLOGIES
NANOMATERIALS FOR EMERGENT TECHNOLOGIES
Description
Which chemical compounds exhibit the best magnetic or electron transport properties? The analysis through electronic structure methods provides an accurate understanding of the physical basis of these properties. The most promising molecular materials can include organic radicals, coordination compounds and 2D or 3D materials, that are technologically interesting due to their energy transfer, electronic and magnetic properties, in the search of multifunctional and switchable materials. Computational studies are extremely helpful to implement experiments with appealing targets to be synthesized.
IQTC GROUPS + RESEARCHERS
• Computational Materials Science Laboratory (C. Sousa)
• Electronic Structure (S. Álvarez, G. Aullón, J. Cirera, J. Echeverría, S. Gómez, E. Ruiz)
• Electronic Structure and Symmetry (P. Alemany, M. Llunell)
• Nanoclusters and Nanostructured Materials (S. Bromley)
• Structure of Molecular Materials (M. Deumal, F. Mota, J.J. Novoa, J. Ribas)
• Theoretical and Computational Organic Chemistry (J.M. Bofill, I. Moreira)Highlight Publications
J. M. Bofill, J. Ribas-Ariño, R. Valero, G. Albareda, I. de P. R. Moreira, W. Quapp. Chem. Eur. J. 25 (2019) 1152-1164.
C. Sousa, M. Alías, A. Domingo, C. de Graaf.
Chem. Eur. J. 25 (2019) 1152-1164.T. Francese, F. Mota, M. Deumal, J. J. Novoa, R. W. A. Havenith, R. Broer, J. Ribas- Arino.
Cryst. Growth Des., 19 (2019) 2329.A. Macia Escatllar, T. Lazaukas, S. M. Woodley, S. T. Bromley.
ACS Earth Space Chem., 3 (2019) 2390-2403.A. Carreras, E. Bernuz, X. Marugan, M. Llunell, P. Alemany.
Chem. Eur. J. 25 (2019) 673-691.K. S. Pedersen, K. R. Meihaus, A. Rogalev, F. Wilhelm, D. Aravena, M. Amoza, E. Ruiz, J. R. Long, J. Bendix, R. Clérac.
Angew. Chem. Int. Ed. 58 (2019) 15650. -
RESEARCH AREA
BIOCATALYSIS AND DRUG DISCOVERY
BIOCATALYSIS AND DRUG DISCOVERY
Description
What are the key molecular mechanisms in biological systems? Simulations involving thousands of atoms can be applied to model biomaterials and molecular mechanisms in biologically relevant molecules. Theoretical approach and the implementation of quantum chemistry and mechanical chemistry is useful to investigate the structure and reactivity of proteins and enzymes, to design new drugs, to describe processes in cellular membranes, enzymatic reactions in crowded media and soft nanoparticles in solution.
IQTC GROUPS + RESEARCHERS• Computational Photobiology Lab (Carles Curutchet)
• Computational Biology & Drug Design (F. Javier Luque)
• Biophysical Chemistry of Macromolecules and Colloids (Francesc Mas)
• Conceptual and Computational Chemistry (Jordi Poater)
• Self-Organized Complexity & Self-Assembling Materials (Ramon Reigada)
• Quantum Simulation of Biological Processes (Carme Rovira)
• Modeling of Biological Systems and Drug Design (Jaime Rubio)
Highlight Publications
M. Corbella, L. Cupellini, F. Lipparini, G. D. Scholes, C. Curutchet.
ChemPhotoChem, 3 (2019) 945.W. J. Zamora, J. M. Campanera, F. J. Luque
J. Phys. Chem. Letters., 10 (2019) 883.S. Savino, A. J. E. Borg, A. Dennig, M. Pfeiffer, F. de Giorgi, H. Weber, K. D. Dubey, C. Rovira, A. Mattevi, B. Nidetzky.
Nat. Catal., 2 (2019) 1115.P. M. Blanco, S. Madurga, F. Mas, J. L. Garcés.
Macromolecules 52 (2019) 8017-8031.J. M. Granadino-Roldán, A. S. J. S. Mey, J. J. Pérez González, S. Bosisio, J. Rubio- Martinez, J. Michel.
PLoS ONE 14 (2019) e0213217.