Ab initio simulations of electron-nuclear dynamics: from atoms to surfaces


Ab initio simulations of electron-nuclear dynamics: from atoms to surfaces

Código: 244
Acronimo: ATOSUR
Tipo: Grupo emergente
Categorías: PE3 Condensed Matter Physics
PE4 Physical and Analytical Chemical Sciences
FI Física y ciencias del espacio
QMC Química

Lineas de investigación:

Attosecond electron dynamics in atoms and small molecules. Molecular dynamics on surfaces: sticking and diffraction effects.

Proyectos más relevantes:

1- Title: Supercomputing for Attosecond and Material Science: facing new challenges in Phys. and Chem. Funded by: Ministry of Economy and Competitiveness. Ref. FIS2016-77889-R. Principal Investigator: A. Palacios and F. Martín. Duration: 2016-2019 . C. Díaz: participant in the research group. 2- Title: Transgrediendo la aproximación Born-Oppenheimer en colisiones molécula-superficie en tiempo real. Ref: CTQ2013-50150-EXP. Principal Invesigator: Cristina Díaz. Duration: 2014-2016. 3- Title: Femto- and Attosecond Imaging of Molecular Multiple Ionization: Time-resolved electron and nuclear dynamics using free electron lasers and ultrashort pulses (ATTOTREND). Funded by: PEOPLE FP7 Marie Curie Reintegration Grant. Ref. FP7-PEOPLE-2010-RG 268284. Principal Investigator: A. Palacios. Duration: 2010-2014. 4- Title: XUV/X-Ray Lasers for ultrafast electronic control in molecules. ERC-2011-AdG290853-XCHEM. Funded by: European Research Council. Principal Investigator: F. Martín. Duration: 2012-2017. C. Díaz and A. Palacios (participants). 5- Title: XUV/X-ray light and fast ions for ultrafast chemistry (XLIC) COST Action CM1204. Funded by: European Science Foundation (ESF). Principal Investigator: M. Alcamí. Duration: 2013-2018. C. Díaz and A. Palacios (participants).

Publicaciones más relevantes:

1- M. Nisoli, P. Decleva, F. Calegari, A. Palacios and F. Martín. Chemical Reviews 117, 10760 (2017). 2- G. J. Kroes, C. Díaz, Quantum and classical dynamics of reactive scattering of H2 from metal surfaces. Chemical Society Review, 45 3658 (2016). 3- F. Calegari, D. Ayuso, A. Trabattoni, L. Belshaw, S. De Camillis, S. Anumula, F. Frassetto, L. Poletto, A. Palacios, P. Decleva, J. B. Greenwood, F. Martín and M. Nisoli. Science 346, 336 (2014). 4- A. Palacios, A. González-Castrillo and F. Martín. PNAS 111, 3973 (2014). 5- Chemically accurate simulation of a prototypical surfaces reaction: H2 Dissociation on Cu(111). C. Díaz, E. Pijper, R. A. Olsen, H. F. Busnengo, D. J. Auerbach and G. J. Kroes. Science 326 832 (2009).

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