cabeceraiber

 
  • 08:00
    REGISTRATION OPENS
     
    08:50-09:00
    WELCOME
     
    09:00-09:40
    SESSION 1.1. Chair: José Pires Marques
     
    PLENARY LECTURE

    PL2 - ULTRAFAST MOLECULAR DYNAMICS INDUCED BY XUV ATTOSECOND PULSES
    Calegari Francesca
    DESY - Photon Science Division, Hamburg, Germany
     
    09:40-10:10
    INVITED LECTURE
     
    IL1 - STATE-RESOLVED QUANTUM DYNAMICS OF POLYATOMIC REACTIONS
    Manthe Uwe
    Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld. Germany
     
    10:10-10:30
    ORAL COMMUNICATION
     
    OC1 - USING CHEMICAL DYNAMICS SIMULATIONS TO DISCOVER REACTION MECHANISMS AND SOLVE THE KINETICS IN REACTIVE SYSTEMS
    Martinez Nuñez Emilio
    Universidad de Santiago de Compostela. Spain
     
    10:30-11:00
    COFFE BREAK
     
    11:00-11:20
    SESSION 1.2. Chair: Victor Herrero
     
    ORAL COMMUNICATION

    OC02 - REDUCED-DIMENSIONALITY SEMICLASSICAL TRANSITION STATE THEORY: APPLICATION TO VARIOUS CHEMICAL REACTIONS
    Xiao Shan, David C. Clary
    Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, UK

    11:20-11:40
    INVITED LECTURE
     
    IL02 ADVANCES AND PITFALLSIN COMPUTATIONAL ENZYMATIC CATALYSIS
    M. J. Ramos

    Department of Chemistry and Biochemistry Faculty of  Sciences, University of Porto. Portugal

    11:40-12:10
    ORAL COMMUNICATION
     
    OC03 - PHOTOPHYSICS OF THE SUNSCREEN INGREDIENTS METHYL AND MENTHYL ANTHRANILATE: A BOTTOM-UP APPROACH TO PHOTOPROTECTION
    Das Neves Rodrigues Natercia (1); Cole-Filipiak Neil (1); Horbury Michael (1); Staniforth  Michael (1); Karsili Tolga (2); Peperstraete Yoann (3); Stavros Vasilios (1)
    (1) University of Warwick, Coventry, UK; (2) Temple University, Philadelphia, USA; (3) Synchrotron SOLEIL, L’Orme des Merisiers, France
     
    12:10-12:40
    INVITED LECTURE
     
    IL03 - SITE-SELECTIVE BOND EXCISION OF ADENINE UPON ELECTRON TRANSFER
    Limao-Vieira Paulo (1); Cunha Tiago (1); Mendes Monica (1); Ferreira Da Silva Filipe (1); García Gustavo (2)
    (1) Universidade NOVA de Lisboa, Caparica, Portugal; (2) CSIC, Madrid, Spain
     
    12:40-13:00
    ORAL COMMUNICATION
     
    OC04 - X-RAY FLUORESCENCE ANALYSIS USING A STANDARDLESS METHOD
    Martins Luís; Amaro Pedro; Carvalho Maria; Santos José.
    Faculdade de Ciências e Tecnologia, Almada, Portugal
     
    13:00-14:30
    LUNCH + POSTER
     
    14:30-15:10
    SESSION 2.1. Chair: Paulo Limao-Vieira
     
    PLENARY LECTURE
     
    PL03 - QUANTUM MECHANICS WITH TRAJECTORY GUIDED BASIS SETS OF COHERENT STATES. FROM NONADIABATIC PHOTOCHEMICAL REACTIONS TO DYNAMICS OF ELECTRONS IN STRONG LASER FIELD
    Shalashilin Dmitrii V.
    School of Chemistry, University of Leeds. UK
     
    15:10-15:40
    INVITED LECTURE
     
    IL04 - MOLECULAR SIMULATIONS FOR ASTROPHYSICS
    Roncero Octavio
    Dept. Procesos Atómicos, Moleculares y en Superficies (PAMS), Instituto de Fisica Fundamental (C.S.I.C.). Madrid, Spain
     
    15:40–16:00

    ORAL COMMUNICATION

    OC05 - THEORETICAL INSIGHTS ON THE REACTION FORMALDEHYDE+OH IN GAS PHASE
    Zanchet Alexandre (1); Del Mazo P. (1); Auado A. (2); Roncero O. (1)
    (1) Instituto de Fisica Fundamental, Madrid, Spain; (2) Depratamento de Química Física, Facultad de ciencias C-XIV, Universidad Autonoma de Madrid, Spain
     
    16:00-16:30
    COFFE BREAK
     
    16:30-16:50
    SESSION 2.2. Chair: Belén Maté
     
    ORAL COMMUNICATION
     

    OC23  Competing Channels in Multiphoton Fragmentation of Deuterium Chloride (DCl) - a 3D Imaging Study
    Christof Maul, Michael Schiller, Karl-Heinz Gericke
    TU Braunschweig, Germany

    16:50-17:20
    INVITED LECTURE
     
    IL05 - MECHANICAL CONTROL OF PHOTOREACTIVITY
    Frutos Luis Manuel
    Dpto. Química Analítica, Química Física e Ingeniería Química. Universidad de Alcalá, Alcalá de Henares, Spain
     
    17:20-17:40

    ORAL COMMUNICATION

    OC06 - LIQUID PHASE OF HIGHLY COUPLED SOLUTE-SOLVENT SYSTEMS WITH QM/MM CALCULATIONS WITH EXPLICIT CHARGE PENETRATION: SOLVATED ELECTRON
    Hermida Ramon Jose Manuel
    University of Vigo. Spain
     
    17:40-18:10
    INVITED LECTURE
     
    IL06 - THEORETICAL STUDY OF THE STABILITY AND FRAGMENTATION DYNAMICS OF CHARGED AMINO ACIDS IN GAS PHASE.
    Alcami Manuel; Piekarski Dariusz Grzegorz; Martín Fernando; Díaz-Tendero Sergio
    Departamento de Quimica - UAM, Madrid. Spain
     
    18:10-19:30

    POSTER SESSION

    PO3 - Fabrication and Charecterization of high-density alumina nanowires decorated with Chromium
    Shahin, Fayez
    Beni-Suef University


    PO8 - Aggregation preferences of guanine in gas phase: A Spectroscopic and Theoretical Study
    González, Jorge (1); Usabiaga, Imanol (1); Rijs, Anouk (2); Martínez, Rodrigo (3); Fernández, José A. (1); Millan, Judith (3)
    (1) University of the Basque Country (UPV/EHU); (2) Radboud University Nijmegen; (3) University of La Rioja


    PO10 - K-shell transition energies and radiative transition probabilities for highly charged Nd, Sm, Gd, Er, and Yb Ions
    Marques Pires José
    University of Lisbon


    PO11 - Effect of the long-range interaction on the Li+ClH ---> LiCl+H reaction
    Garcia, Ernesto (1); Jambrina, Pablo G. (2); Laganà, Antonio (3)
    (1) Universidad del Pais Vasco; (2) Universidad Complutense de Madrid; (3) Università di Perugia


    PO15 - Validation of the radiative and radiationless transition probability values used in the GEANT4
    Moreira Fernandes, David; Souto Martins, Luis; De Jesus, Adelaide; Santos, José Paulo.
    UNL - FCT


    PO18 - Methyl isocyanate ices. Solid-phase infrared spectroscopy and energetic processing of a newly discovered astrophysical molecule
    Herrero Ruiz De Loizaga, Víctor José (1); Maté, Belén  (1); Molpeceres, Germán (1); Timón, Vicente (1); Tanarro, Isabel (1); Escribano, Rafael (1); Peláez, Ramón (1); Guillemin, Jean-Claude (2); Cernicharo, José (3)
    (1) Instituto de Estructura de la Materia (IEM-CSIC); (2) Institut de Sciences Chimiques de Rennes; (3) ICMM-CSIC Molecular Astrophysics Group


    PO19 - CHANNEL-SELECTIVE MULTIPHOTON-IONIZATION OF H2 WITH 400 NM LASER PULSES
    Martínez Farfán , Denhi;  Fross, Patrick; Camus, Nicolas; Pfeifer, Thomas ; Moshammer , Robert
    Max Planck Institute for Nuclear Physics


    PO20 - Transition from small clusters to neat methanol
    Albertí Wirsing Margarita (1); Amat Albertí Anna (2); Aguilar Navarro Antonio (1); Pirani Fernando (3)
    (1) Universitat de Barcelona; (2) CNR-ISTM, Università di Perugia; (3) Università di Perugia. Itay


    PO21 - Molecular hydrogen confined in carbon nanotubes: quantum dynamics calculations and resonance enhanced diffusion.
    Mondelo Martell Manel; Huarte Larrañaga Fermín
    Universitat de Barcelona. Spain


    PO26 - Molecular photodissociation in superfluid helium nanodroplets. A quantum dynamics study of Br2(X) + hv → Br2(B) →  Br + Br*
    Vilà Arnau; González Miguel
    University of Barcelona. Spain


    PO27 - Quantum-classical dynamics of the capture process of atoms by superfluid helium nanodroplets. The Ne + (4He)500 system and the influence of angular momentum
    Blancafort Miquel; Vilà Arnau; González Miguel
    University of Barcelona. Spain


    PO28 - The role of Li+ ions in the gas phase dehydrohalogenation and dehydration reactions of i-C3H7Br and i-C3H7OH molecules
    Lopez Marne Estefania; Lucas Alcorta Josep Maria ; De Andrés Jaime; Albertí Wirsing Margarita; Bofill Villà Josep Maria; Aguilar Navarro Antonio
    University of Barcelona, Spain


    PO30 - Non adiabatic processes in N2O(X1Sigma+) + Na+(1S0) gas phase collisions in the few keV energy range
    Lucas José María; De Andrés Jaime; Albertí Margarita; Bofill Josep Maria ; Aguilar Antonio.
    Universitat de Barcelona. Spain


    PO32 - RECENT APPLICATIONS OF THE FSGO MODEL: FROM STOPPING CROSS SECTIONS TO THE STUDY OF ELECTRON AND NUCLEI DYNAMICS
    Trujillo López, Luisa Natalia ; Cabrera Trujillo, Remigio
    Telcel, UNAM, Mexico


    PO35 - SLICE IMAGING OF THE UV PHOTODISSOCIATION OF CH2BRCL FROM THE MAXIMUM OF THE FIRST ABSORPTION BAND
    Chicharro Vacas David  (1); Marggi Poullain Sonia (1); González Vázquez Jesús (2); Bañares Morcillo Luis (1)
    (1) Universidad Complutense de Madrid, Spain; (2) Universidad Autonoma de Madrid, Spain


    PO36 - Imaging the photodissociation dynamics of the ethyl radical from the 3p Rydberg state at 201 nm
    Chicharro Vacas, David; Recio Ibañez, Pedro; Marggi Poullain, Sonia; Rubio Lago, Luis; Bañares Morcillo, Luis
    Universidad Complutense de Madrid, Spain


    PO37 - DOUBLE-HELICAL STRUCTURES OF HYALURONAN-LIKE MOLECULES IN SOLUTION REVEALED BY MOLECULAR DYNAMICS.
    Ingr, Marek; Kutálková, Eva; Witasek, Roman; Buš, Václav; Hrnčiřík, Josef
    Tomas Bata University in Zlin, Zlin, Czech Republic

    To access the pdf poster download, you must enter the password.
    Password:

    PO38 - Femtosecond predissociation dynamics of ethyl iodide from the origin of the B band
    Murillo Sánchez Marta; Corrales Castellanos Maria Eugenia ; Banares Morcillo Luis.
    Universidad Complutense de Madrid, Spain


    PO40 - Capture of Ne atoms by superfluid 4He nanodroplets at low energy. Quantum vs classical comparison at J=0
    Sopena, Arturo; Vilà, Arnau; González, Miguel
    University of Barcelona, Spain

    PO41 - Dynamics of the gas phase capture processes Rg + H2+ → RgH2+ (Rg: He,Ne,Ar)
    Enríquez, Pedro (1); Puyuelo, Pilar (1); Gamallo, Pablo (2); González, Miguel (2).
    (1) University of La Rioja; (2) University of Barcelona, Spain


    PO48 - Computational study of the formation of interstellar water on the forsterite (010) surface
    Molpeceres, Germán  (1); Rimola, Albert  (2); Maté, Belén (1); Enrique-Romero, Joan (2).
    (1) IEM-CSIC; (2) Universitat Autònoma de Barcelona, Spain


    PO50 - Optical and Structural analysis of GAGG:Ce crystals
    Martins, A. F.; Ben Sedrine, Nabiha; Rodrigues, Joana; Carramate, Lara; Castro, I.f.c. ; Correia, P.m.m. ; Veloso, J. F. C. A. ; Correia, M. R. ; Monteiro, Teresa
    Department of Physics of University of Aveiro, Portugal


    PO60 - ISOLATED COMPLEXES OF THE ANTIBIOTIC IONOPHORE NONACTIN
    Avilés  Moreno Juan Ramón; Martínez Haya Bruno
    Universidad Pablo de Olavide, Sevilla, Spain


    PO65 - Matter-Wave Interferometry: Quantum Coherence as a Probing Resource to Understand the Atomic and Molecular Structures
    Sanz, Ángel S.
    Department of Optics, Faculty of Physical Sciences. Universidad Complutense de Madrid, Spain

  • 08:30
    REGISTRATION OPENS
     
    09:00 - 09:40
    SESSION 3.1.
     
    PLENARY LECTURE

    PL04 - ATOMIC STRUCTURE CALCULATIONS - APPLICATIONS AND CODE DEVELOPMENT
    Jönsson Per
    Malmö University, Materials Science and Applied Mathematics, Sweden
     
    09:40 – 10:10
    INVITED LECTURE
     
    IL07 - HYDRATION EFFECTS ON THE ELECTRONIC AND MAGNETIC PROPERTIES OF MOLECULAR SYSTEMS
    Costa Cabral Benedito José
    BioISI-Biosystems and Integrative Sciences Institute and Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Portugal
     
    10.10-10.30
    ORAL COMMUNICATION
     
    OC07 - HYBRID BASIS CLOSE-COUPLING INTERFACE TO QUANTUM CHEMISTRY PACKAGES FOR THE TREATMENT OF IONIZATION PROBLEMS
    González-Vázquez Jesús (1); Klinker Markus (1); Marante Carlos (1); Coral Inés (1);  Argenti Luca (2); Martin Fernando (1)
    (1) Departamento de Química, Universidad Autónoma de Madrid, Spain; (2) Department of Physics & CREOL, University of Central Florida Orlando, USA
     
    10:30 – 11:00
    COFFE BREAK
     
    11:00 – 11:40
    SESSION 3.2
     
    PLENARY LECTURE
     
    PL05 - LOW ENERGY SCATTERING IN CROSSED MOLECULAR BEAMS
    Bergeat Astrid
    Univ. Bordeaux, Institut des Sciences Moléculaires, France
     
    11:40 – 12:10
    INVITED LECTURE
     
    IL08 - THE ASTROCHEMICAL OBSERVATORY: EXPERIMENTAL AND THEORETICAL FOCUS ON CHIRAL MOLECULES
    Aquilanti Vincenzo
    Dipartimento di Chimica, Biologia e Biotecnologie dell’Università di Perugia, Italy
     
    12:10 – 12:50
    ORAL COMMUNICATION

    OC08 - HIGH-ACCURACY SIMULATION OF XRF SPECTRA OF TI AND NI
    Guerra Mauro (1); Sampaio Jorge (2); Parente Fernando (1); Ito Yoshiaki (3); Tochio Ti (4); Ohashi, Hi (5); Yamashita Mi (6); Fukushima Si (7); Marques José (8); Indelicato Paul (9); Santos José (1)
    (1) LIBPhys-UNL, Lisbon, Portugal; (2) LIP, Lisboa, Portugal; (3) ICR, Kyoto University, Japan; (4) Faculty of Science, Kobe University, Japan; (5) Accuray Japan K. K., Chiyoda-ku, Tokyo , Japan; (6) HIT, Kobe, Japan; (7) NIMS, Ibaraki , Japan; (8) BioISI, Lisbon, Portugal; (9) LKB, Paris, France


    OC09 - COMPUTATION OF AUGER TRANSITION PROPERTIES FOR TARGETED TUMOR THERAPY
    Ekman Jörgen (1); Du Rietz R. (1); Jönsson P. (1); Marques J.p. (2); Sampaio J.m. (3)
    (1) Materials Science and Applied Mathematics, Malmö University, Malmö, Sweden; (2) Biosystem and Integrative Sciences Institute, Faculdade de Ciências da Universidade de Lisboa, Portugal; (3) Laboratório de Instrumentação e Física Experimental de Partículas, Lisbon, Portugal
     
    13:00 – 14:30
    LUNCH + POSTER
     
    14:30 – 15:10
    SESSION 4. Chair: Fermín Huarte
     
    PLENARY LECTURE
     
    PL07 - Ab Initio Molecular Dynamics Beyond the Born-Oppenheimer Approximation
    Todd Martínez
    Department of Chemistry and The PULSE Institute, Stanford University. USA 
    15:10 – 15:40
    INVITED LECTURE
     
    IL09 - From the isolated molecule to the crystal: a study of isomerism, photochemistry and polymorphism in hydantoin derivatives
    J.A. Paixão(1) , B.A. Nogueira(2) , G.O. Ildiz(2,3) , J. Canotilho(4) , M.E.S. Eusébio(2) M.S.C. Henriques(1) , R. Fausto(2)
    1 CFisUC, Department of Physics, University of Coimbra, P-3004-516 Coimbra, Portugal
    2 CQC, Department of Chemistry, University of Coimbra, P-3004-555 Coimbra, Portugal
    3 Faculty of Sciences and Letters, Department of Physics, Istanbul Kültür University, 34156 Istanbul, Turkey
    4 Faculty of Pharmacy, University of Coimbra, Coimbra, Portugal
     
    15:40 – 17:00

    ORAL COMMUNICATION

    OC10 - A NOVEL NANO-POROUS GRAPHITE BASED ON GRAPHYNES SUITABLE FOR CO2 PHYSISORPTION
    Bartolomei Massimiliano (1); Giorgi Giacomo (2).
    (1) Instituto de Física Fundamental, Madrid, Spain; (2) Dipartimento di Ingegneria Civile ed Ambientale (DICA), University of Perugia, Italy


    OC11 - EDXRF IMAGING WITH GASEOUS DETECTORS
    Silva, A. L. M. Carramate, Lara Azevedo , C. D. R. Veloso , J. F. C. A.
    Department of Physics of University of Aveiro, Portugal


    OC12 - A PROTON IN THE RING, DOES FUNNY THINGS
    Avilés Moreno Juan Ramón; Martínez Haya Bruno.
    Universidad Pablo de Olavide, Sevilla, Spain

    18:00 EXCURSION
    20:00 DINNER
  • 08:30
    REGISTRATION OPENS
     
    09:00 - 09:40
    SESSION 5.1. Chair: E. Martínez Nuñez
     
    PLENARY LECTURE
     
    PL06 - COLD ION-ATOM HYBRID SYSTEMS: STATE OF THE ART AND PROSPECTS
    Willitsch Stefan
    University of Basel, Switzerland
     
    09:40 – 10:10
    INVITED LECTURE
     
    IL10 - LABORATORY SIMULATIONS OF ASTROPHYSICAL ICES
    Maté Belén
    Instituto de Estructura de la Materia (IEM-CSIC), Madrid, Spain
     
    10.10-10.30
    ORAL COMMUNICATION
     
    OC13 - HELIUM CLUSTERS DOPED WITH MOLECULAR IMPURITIES AT LOW TEMPERATURES
    Castillo Alvaro; Delgado Barrio Gerardo; González Lezana Tomás; Villarreal Herrán Pablo
    CSIC, Madrid, Spain
    To access the pdf poster download, you must enter the password.
    Password:
    10:30 – 11:00
    COFFE BREAK
     
    11:00 – 12:20
    SESSION 5.2. Chair: Mauro Guerra
     
    ORAL COMMUNICATIONS

    OC14 - VIBRATIONAL RELAXATION QUANTUM DYNAMICS OF DIATOMIC MOLECULES INSIDE SUPERFLUID HELIUM NANODROPLETS. THE CASE OF I2
    Vilà Arnau (1); Paniagua Miguel (2); González Miguel (1)
    (1) University of Barcelona, Spain; (2) University Autónoma Madrid, Spain


    OC15 - MONITORING REVERSIBLE PHOTOISOMERIZATION IN THE GREEN FLUORESCENT PROTEIN CHROMOPHORE ANION
    Carrascosa Eduardo; Bull James N.; Scholz, Michael S.; Coughlan Neville J. A.; Bieske Evan J.
    The University of Melbourne, Melbourne/School of Chemistry, Australia


    OC16 - THREE-DIMENSIONAL WAVE-PACKET CALCULATIONS OF THE QUANTUM TRANSPORT OF ATOMS THROUGH NANOPOROUS MEMBRANES
    Hernández Marta I.; Gijón Alfonso ; Campos-Martínez José
    Instituto de Física Fundamental, CSIC, Madrid, Spain


    OC17 - DIELECTRONIC RECOMBINATION OF MNN IN HIGHLY CHARGED TUNGSTEN WITH OPEN F –SHELLS
    Amaro Pedro (1); Shah Chintan (2); Bernitt Sven (2); Paulo Santos José (1); Crespo López-Urrutia José R. (2)
    (1) LIBPhys-UNL, Caparica, Portugal; (2) Max-Planck-Institut für Kernphysik, Heidelberg, Germany
     
    12:20 – 12:50
    INVITED LECTURE
     
    IL11 - REACTION MECHANISMS UNRAVELLED USING A QUANTUM ANALOGUE TO THE CLASSICAL DEFLECTION FUNCTION
    Garcia Jambrina Pablo (1); Menendez Marta (2); Aoiz F Javier (2)
    (1) Universidad Autonoma de Madrid, Spain; (2) Universidad Complutense de Madrid, Spain.
     
    13:00 – 14:30
    LUNCH
     
    14:30 – 15:00
    SESSION 6. Chair: Alberto García Vela
     
    INVITED LECTURE
     
    IL12 - THE 12 LABOURS OF HERCULES OR FROM MYTHOLOGY TO THE CULTURAL REALITY OF PORTUGAL
    Candeias António; Mirão José
    HERCULES Laboratory | Institute for Research and Advanced Studies | School of Sciences and Technology, Évora University. Portugal
     
    15:00 – 16:40

    ORAL COMMUNICATION

    OC18 - THE METHANOL + OH REACTION AND ITS ROLE IN ASTROPHYSICS: A THEORIST'S POINT OF VIEW
    Fernandez Ramos Antonio
    University of Santiago de Compostela, Spain


    OC19 - A COMPARATIVE STUDY OF THE REAL TIME PHOTODISSOCIATION DYNAMICS OF CHLOROIODOMETHANE AND BROMOIODOMETHANE IN THE A BAND. A FEMTOSECOND VELOCITY MAP IMAGING STUDY
    Murillo Sánchez Marta (1); Corrales Castellanos Maria Eugenia (1); González-Vázquez Jesús (2); Marggi Poullain Sonia (2); Balerdi Villanueva Garikoitz (1); Banares Morcillo Luis (1)
    (1) Universidad Complutense de Madrid, Spain; (2) Universidad Autónoma de Madrid, Spain


    OC20 - I PROBING THE INTERMOLECULAR INTERACTIONS IN GLUCOSE DERIVATIVES BY LASER SPEC-TROSCOPY AND CALCULATIONS
    Usabiaga Imanol; Camiruaga Ander; Insausti Aran; León, Iker; Cocinero Emilio J.; Fernández José A.
    Department of Physical Chemistry, Faculty of Science and Technology, University of the Basque Country (UPV/EHU), Leioa, Spain


    OC21 - SECONDARY SCINTILLATION YIELD AND ENERGY RESOLUTION FOR XENON WITH MOLECULAR ADDITIVES (CO2, CH4 AND CF4)
    Henriques Carlos (1); Azevedo Carlos (2); Gonzalez-Diaz Diego (3); Fernandes Andreia (1); Monteiro Crsitina (1); Fernandes Luis (1)
    (1) University of Coimbra, Portugal; (2) Universidade de Aveiro, Portugal; (3) University of Santiago de Compostela, Spain

    OC22 - What can molecular simulations do for industrial processes?
    Pablo Gamallo
    Departament de Ciència de Materials i Química Física & IQTC

    Facultat de Química, Universitat de BarcelonaSpain

    16:40 CLOSING