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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
inWhat 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, Albert Bruix
• Dynamics of Chemical Reactions and Complex Systems: Miguel Gonzalez
• Electronic Structure: Gabriel Aullón, Jesus Jover, Roc Matheu
• Applied Computational Chemistry & Molecular Modelling: Ramon Sayos, Jordi Bonet, Pablo Gamallo, Fermín Huarte, Alexandra Plesu
• Computational Materials Science Laboratory: Francesc Illas, Ángel Morales, Francesc Viñes
• Biophysical Chemistry of Macromolecules and Colloids: Xavier Giménez
Highlight Publications
Effects of Zr dopants on properties of PtNi nanoparticles for ORR catalysis: a DFT modeling
R. Farris, B.V. Merinov, A. Bruix, K.M. Neyman.
J. Chem. Phys. 160 (2024) 124706 (1-9).Kinetic 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.Pressure selection for non-reactive and reactive pressure-swing distillation
D. Bahamon, A. Díaz-Márquez, P. Gamallo, L. F. Vega.
Chem. Eng. J., 324 (2018) 458.Ion-pair formation in neutral potassium-neutral pyrimidine collisions: electron transfer experiments
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.Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion
G. Alonso, E. López, F. Huarte-Larrañaga, R. Sayós, H. Prats and P. Gamallo. Journal of CO2 Utilization 54 (2021) 101777 (1-8).
Rotational energy relaxation quantum dynamics of a diatomic molecule in a superfluid helium nanodroplet and study of the hydrogen isotopes case
M. Blancafort-Jorquera, A. Vila, M. González.
Phys. Chem. Chem. Phys., 21 (2019) 21007.Grazynes: carbon-based two-dimensional composites with anisotropic properties
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: Carme Sousa
• Electronic Structure: Eliseo Ruiz, Santiago Álvarez, Jordi Cirera, Silvia Gómez
• Electronic Structure and Symmetry: Pere Alemany, Miquel Llunell
• Structure of Molecular Materials: Mercè Deumal, Maria Fumanal, Fernando Mota, Jordi Ribas
• Theoretical and Computational Organic Chemistry: Josep Maria Bofill, Iberio Moreira
• ChemInFlow: Josep Puigmartí, Albert Cortijos, Alessandro Sorrenti
• Supramolecular Active Materials Laboratory: Mohit Kumar
• Supramolecular Photochemistry and Catalysis: Bart LimburgHighlight Publications
Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states
J. M. Bofill, J. Ribas-Ariño, R. Valero, G. Albareda, I. de P. R. Moreira, W. Quapp. Chem. Eur. J. 25 (2019) 1152-1164.
Deactivation of excited states in transition metal complexes: Insight from computational chemistry
C. Sousa, M. Alías, A. Domingo, C. de Graaf.
Chem. Eur. J. 25 (2019) 1152-1164.Understanding trends in conductivity in four isostructural multifunctional crystals of Se-Substituted BisDithiazolyl radicals.
Cristina Roncero-Barrero, M. Àngels Carvajal, Jordi Ribas-Ariño, Ibério de P.R. Moreira, Mercè Deumal.
Journal of Materials Chemistry C (2023) 12(26)Structure and properties of nanosilicates with olivine (Mg2SiO4)N and pyroxene (MgSiO3)N compositions
A. Macia Escatllar, T. Lazaukas, S. M. Woodley, S. T. Bromley.
ACS Earth Space Chem., 3 (2019) 2390-2403.Effects of temperature on the shape and symmetry of molecules and solids
A. Carreras, E. Bernuz, X. Marugan, M. Llunell, P. Alemany.
Chem. Eur. J. 25 (2019) 673-691.[UF6]2-: A molecular hexafluorido actinide(IV) complex with compensating spin and orbital magnetic moments
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.Electrostatic catalysis of a click reaction in a microfluidic cell
S. Sevim, C. Franco, A. C Aragonès, N. Darwish, D. Kim, R. Anna Picca, B. J. Nelson, S. Pané, I. Díez-Pérez, J. Puigmartí-Luis, Nat. Commun., 2024, 15, 790.
Caught in Action: Visualizing Dynamic Nanostructures Within Supramolecular Systems Chemistry
Akhil Venugopal, Lorena Ruiz-Perez, K. Swamynathan, Chidambar Kulkarni, Annalisa Calò, and Mohit Kumar
Angew. Chem. Int. Ed. 2023, 62Decoding Key Transient Inter-Catalyst Interactions in a Reductive Metallaphotoredox-Catalyzed Allylation Reaction
Bart Limburg, Àlex Cristòfol, and Arjan W. Kleij. J. Am. Chem. Soc. 2022, 144, 24, 10912–10920.
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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 Chemistry & Gastronomy: Francisco Javier Luque, Carolina Estarellas, Salomé Llabrés
• Biophysical Chemistry of Macromolecules and Colloids: Francesc Mas, Sergio Madurga, Eudald Vilaseca
• Lab in Computational Organic 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
• ChemInFlow: Maria Guix
• Computational Molecular Design Lab: Jordi Juárez
Highlight Publications
Unraveling the role of thermal fluctuations on the exciton structure of the cryptophyte PC612 and PC645 photosynthetic antenna complexes
B. Ozaydin and C. Curutchet. Front. Mol. Biosci. 2023, 10, 1268278.
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits
J. Vázquez, T. Ginex, A. Herrero, C. Morisseau, B.D. Hammock, F.J. Luque
Journal of chemical information and modeling 2023, 63, 3209-3225Photoinduced Selective B–H Activation of nido-Carboranes
Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel Solà, and Hong Yan
J. Am. Chem. Soc. 2024, 146, 11, 7791–7802Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase
Beatriz Piniello, Javier Macías-León, Shun Miyazaki, Ana García-García, Ismael Compañón, Mattia Ghirardello, Víctor Taleb, Billy Veloz, Francisco Corzana, Atsushi Miyagawa, Carme Rovira, and Ramon Hurtado-Guerrero
Nature Communications. 2023, 14, 5785Lenalidomide Stabilizes Protein–Protein Complexes by Turning Labile Intermolecular H-Bonds into Robust Interactions
Marina Miñarro-Lleonar, Andrea Bertran-Mostazo, Jorge Duro, Xavier Barril, and Jordi Juárez-Jiménez.
J. Med. Chem. 2023, 66, 9, 6037–6046