XXIX Annual Meeting of
Reference Network of R+D+i on
Theoretical and
Computational
Chemistry

 

Program Download program

This year, the Annual Meeting of the XRQTC focuses on the study of chemical and physical phenomena at the nanoscale. We aim at broadening the views of our community towards methods and topics beyond the quantum chemistry mainstream. The study of processes at the nanoscale requires a multidisciplinary combination of techniques, including those from quantum chemistry but also from computational physics (like Monte Carlo, many body theory, nanomechanics, ...). Some of these techniques may become mainstream in our community (as it was the case with Density Functional Theory in the past decades), and this meeting aims at giving an overview of their potential and capabilities. In the same spirit, some of the most important experimental techniques to study nanoscale processes (like Synchrotron-based techniques, and scanning probe microscopies) require a strong interplay with theoretical predictions, which our community can provide. Understanding the needs of the experimental groups is key for establishing connections and provide the theoretical support they need.

Program of the XXIX XRQTC annual meeting: “Chemical and physical phenomena at the nanoscale”

List of invited speakers :

Wednesday, July 10
9:30h Arrival of participants
9:45h Welcome
Chairman: R. Rurali
10:00h S. Ferrer (ALBA Synchrotron, Bellaterra)
Alba Synchrotron: description and scientific challenges
10:40h M. Pascual (Universitat Rovira i Virgili, Tarragona)
Determination of 17O chemical shifts in polioxometalates
11:00h Coffee break
Chairman: F. Illas
11:30h H. Huebener (University of Oxford, UK)
The self-consistent Sternheimer method for GW and TDDFT
12:00h S. Ruiz-Barragán (Universitat de Girona)
Photophysics of fulvene under the non-resonant Stark effect. Shaping the conical intersection seam
12:20h M. El-Hamdi (Universitat de Girona)
On the use of energy decomposition analyses to unravel the origin of the relative stabilities of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine
12:40h J. D. Maréchal (Universitat Autònoma de Barcelona), X. Giménez (Universitat de Barcelona), L. Vega (MATGAS Research Center)
XRQTC Video Clip: “Un viatge virtual al món de les molècules”
13:00h Lunch
Chairman: F. Mas
14:30h J. Boronat (Universitat Politècnica de Catalunya)
Monte Carlo Methods for Quantum Matter
15:00h E. López (Universitat de Barcelona)
Ion-molecule reactions with alkali metals
15:20h J. Jover (Institut Català de Investigació Química)
Copper-catalyzed aerobic oxidative trifluormethylation of terminal alkynes: Computational insights
15:40h Coffee break
Chairman: Ll. Blancafort
16:10h Z. Barandiarán (Universidad Autónoma de Madrid)
Lanthanide-activated phosphors and scintillators. Methods and electronic structure
16:40h L. Vilella (Universitat Autònoma de Barcelona)
Copper-catalyzed oxidation of C-H sp3 and sp2 bonds
17:00h End of session
17:10h XRQTC Scientific Committee meeting (ICN2 Building)
Thursday, July 11
CHAIRMAN: F. Maseras
09:30h F. Gago (Universidad de Alcalá)
Merging the best of two worlds: incorporation of quantum chemistry into molecular dynamics simulations
10:00h D. Álvarez (Universitat de Barcelona)
Simulation of proteins in aqueous-organic solvent mixtures: applications in drug discovery
10:20h M. Nadal-Ferret (Universitat Autònoma de Barcelona)
Is there really a low-barrier hydrogen bond in the photoactive yellow protein?
10:40h Coffee break
Chairman: R. Caballol
11:10h C. Ocal (Institut de Ciència de Materials de Barcelona)
Surface properties of functional surfaces with tailored structure and composition: from organic layers to complex oxides
11:40h S. Kozlov (Universitat de Barcelona)
Effect of MgO support on structures and H ad-/absorption properties of Pd and Pt nanoparticles
12:00h J. Navarro (Universitat Autònoma de Barcelona)
H2 formation in surfaces of interstelar dust
12:20h S. Gómez (Universitat de Barcelona)
Magnetocaloric effect on GdIII complexes
12:40h Lunch
Chairman: A. Rodríguez-Fortea
14:30h M. Arroyo (Universitat Politècnica de Catalunya)
Engineering out-of-plane deformations in supported graphene
15:00h G. G. Asara (Universitat Rovira i Virgili, Tarragona)
Theoretical and experimental study of the interaction of CO on TiC surfaces: regular versus low coordinated sites
15:20h A. García-Sánchez (MATGAS Research Center)
Accurate modeling thermophysical properties of industrial relevant systems: molecular simulations and thermodynamic perturbation theory
15:40h Coffee break
Chairman: J. M. Lluch
16:10h A. Rafels (Universitat de Barcelona)
Simulació de la difusió de proteïnes intracel·lulars usant Dinàmica Browniana
16:30h J. Faraudo (Institut de Ciència de Materials de Barcelona)
Simulating the self-assembly of nanoobjects
17:00h Closing of the Meeting