Molecular Clusters in gas and liquid phases

Our research group contributes in development of theoretical approaches, far beyond simplified models, and the design of specific computational tools to address efficiently real problems of physicochemical interest in the field that links science to technology and innovation. The main goal is the detailed understanding of a variety of molecular processes through quantum dynamics simulations. Our investigation focuses on the study of reactive collisions, large helium clusters doped with impurities, quantum molecular processes in nanoconfined systems and hydration effects in aqueous solutions. Our activities cooperate to build a proper environment for training young researchers and foster well-established collaborations ensuring progress in scientific knowledge/transfer.

El equipo

Pablo Villarreal Herrán
Pablo Villarreal Herrán
Profesor de Investigación
Salvador Miret Artés
Salvador Miret Artés
Profesor de Investigación. Director del IFF
Tomás González Lezana
Tomás González Lezana
Investigador Científico
Rita Prosmiti
Rita Prosmiti
Investigador Científico

Personal Pre- y postdoctoral

Raúl Rodríguez-Segundo

Adriana Cabrera- Ramírez

Judit Montes de Oca- Estévez

Raquel Yanes-Rodríguez


Eli Pollak (Weizmann Inst. Science, Rehovot, Israel)

Franco A. Gianturco (Univ. Innsbruck, Austria)

Álvaro Valdés (UNC-Colombia)

Daniel Arismendi-Arrieta (DIPC-Spain)

Cris-Kriton Skylaris (University of Southampton, UK)

Ales Vítek (IT4Innovations, Ostrava, CZ)

Juan Medina (ULPGC, Spain)

Nissrin Alharzali (University of Monastir, Tunisia)

Ricardo Pérez de Tudela (Univ. Bochum, Germany)

Pascal Honvault (CNRS – Univ. Bourgogne, France)

Pascal Larrégaray (CNRS – Univ. Bordeaux, France)

Kevin M. Hickson (CNRS – Univ. Bordeaux, France)

Yohan Scribano (CNRS – Univ. Montpellier, France)

Paul Scheier (Univ. Innsbruck, Austria)

Highlighted Publications

Subnanometer engineering: from clean catalysts and photocatalysts to new 2D polaronic materials

The AbinitSim Unit (IFF-CSIC) is conducting a research to uncover the special properties of the subnanometer-sized metal clusters, a new generation of catalysts and photocatalysts. In the latest work, it is shown how the decoration of perfect and reduced TiO2 surfaces with Ag5 atomic quantum clusters enables the stabilization of multiple surface polarons and then the spatial separation of surface electrons and holes, which is a perfect prerequisite for follow-up chemistry. The silver clusters make also possible the extension of the optical response of the material towards the visible region. Both features bear importance in improving the (photo-)catalytic properties of [...]

Lithium ions solvated in helium

Authors: Monisha Rastogi, Christian Leidlmair, Lukas An der Lan, Josu Ortiz de Zárate, Ricardo Pérez de Tudela, Massimiliano Bartolomei, Marta I. Hernández, José Campos-Martínez, Tomás González-Lezana, Javier Hernández-Rojas, José Bretón, Paul Scheiera and Michael Gatchell. Contribution: Article Journal: Phys. Chem. Chem. Phys. Publication date: 28 25569-25576 (2018) DOI: 10.1039/C8CP04522D Abstract: We report on a combined experimental and theoretical study of Li+ ions solvated by up to 50 He atoms. The experiments show clear enhanced abundances associated with HenLi+ clusters where n = 2, 6, 8, and 14. We find that classical methods, e.g. basin-hopping (BH), give results that qualitatively agree with quantum mechanical methods such as path [...]

Electron–Phonon Coupling Constant of Metallic Overlayers from Specular He Atom Scattering

Authors: G. Benedek, Salvador Miret-Artés, J. P. Toennies and J. R. Manson. Contribution: Article Journal: J. Phys. Chem. Lett. Publication date: 76-83 (2018) DOI: 10.1021/acs.jpclett.7b03047 Abstract: He atom scattering has been shown to be a sensitive probe of electron–phonon interaction properties at surfaces. Here it is shown that measurements of the thermal attenuation of the specular He atom diffraction peak (the Debye–Waller effect) can determine the electron–phonon coupling constant, λ, for ultrathin films of metal overlayers on various close-packed metal substrates. Values of λ obtained for single and multiple monolayers of alkali metals, and for Pb layers on Cu(111), extrapolated to [...]

A Systematic Protocol for Benchmarking Guest–Host Interactions by First‐Principles Computations: Capturing CO2 in Clathrate Hydrates

Authors: Dr. Daniel J. Arismendi‐Arrieta, Dr. Álvaro Valdés, Dr. Rita Prosmiti. Contribution: Article Journal: Chem. Eur. J. Publication date: 24, 9353-9363 (2018). DOI: 10.1002/chem.201800497 Abstract: Clathrate hydrates of CO2 have been proposed as potential molecular materials in tackling important environmental problems related to greenhouse gases capture and storage. Despite the increasing interest in such hydrates and their technological applications, a molecular‐level understanding of their formation and properties is still far from complete. Modeling interactions is a challenging and computationally demanding task, essential to reliably determine molecular properties. First‐principles calculations for the CO2 guest in all sI, sII, and sH clathrate cages were performed, [...]

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