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WATOC-2011 Programm.Pdf PROGRAMME AT A GLANCE 2 SUNDAY JULY 17 AUDITORIO DE GALICIA 11.00-12.30 S1.1 Opening Ceremony 11.00-11.45 “GALICIA WELCOMES YOU” 11.45-12.30 OFFICIAL OPENING OF THE CONFERENCE 12.30-13.10 S2.1 Plenary Session (Chair: Peter Pulay) 13.10-15.30 LUNCH BREAK 15.30-17.30 Poster Session I (PI-1 to PI-283) FACULTY OF ECONOMY 17.40-19.00 S3.1 Plenary Session (Chair: Francesc Illas) 19.00-21.00 WELCOME MIXER MONDAY JULY 18 FACULTY OF MEDICINE ROOM E (SALÓN DE ROOM A (AULA 4) ROOM B (AULA 5) ROOM C (AULA 7) ROOM D (AULA 8) ACTOS) M1.1 Theory I. M1.2 Relativistic M1.3 Electrochemical/ M1.4 Radical M1.5 Simulations of Symposium in Honor effects optical properties reactions biochemical systems 9.00-10.30 of Klaus Ruedenberg (Chair: Colin (Chair: M. Verónica (Chair: Daniel M. (Chair: Laurence (Chair: Miroslav Marsden) Ganduglia-Pirovano) Chipman) Leherte) Urban) 10.30-11.00 COFFEE BREAK MONDAY JULY 18 FACULTY OF MEDICINE ROOM E (SALÓN DE ROOM A (AULA 4) ROOM B (AULA 5) ROOM C (AULA 7) ROOM D (AULA 8) ACTOS) M2.5 Enzymatic M2.1 New M2.4 Hydrogen M2.2 Molecular M2.3 Heterogeneous Catalysis. Symposium developments in CC bonds/ Rotation and vibration Catalysis in Honor of Joan 11.00-13.00 theory Non-covalent (Chair: Chaoyuan (Chair: Paola Bertran (Chair: Geza Interactions (Chair: Zhu) Belanzoni) (Chair: Enrique Fogarasi) Sławomir Grabowski) Sánchez- Marcos) 13.00-15.30 LUNCH BREAK M3.4 Inorganic M3.1 DFT: New M3.5 Computational M3.3 Clusters/ M3.2 Quantum photochemistry/ developments/ Strategies for nanostructures I 15.30-17.30 Montecarlo Transition metals applications I biomolecular systems (Chair: Minh To (Chair: Bruce Garrett) (Chair: Timofei (Chair: Clemence (Chair: Javier Luque) Nguyen) Privalov) Corminboeuf) 17.30-18.00 COFFEE BREAK M4.3 Astrochemistry/ Chemistry 18.00-19.40 of the atmospheres.I M4.5 Adsorption/ (Chair: Josep M. M4.4 Biomolecular M4.1 Solvation Surface interactions M4.2 Chirality Anglada) Interactions (Chair: Kaline (Chair: Lorenzo (Chair: Robert Berger) (Chair: Pedro B. Coto) Coutinho) Maschio) M4.3.1 More on 19.00-19.40 excited states & 3 spectroscopy PROGRAMME AT A GLANCE PROGRAMME AT A GLANCE 4 TUESDAY JULY 19 AUDITORIO DE GALICIA 9.00-11.00 TU.1. Plenary Session (Chair: Enrico Clementi) 11.00-11.30 COFFEE BREAK 11.30-13.30 Poster Session II (PII-1 to PII-299) FACULTY OF ECONOMY 13.30-15.30 LUNCH BREAK 16.00 EXCURSION WEDNESDAY JULY 20 FACULTY OF MEDICINE ROOM E (SALÓN DE ROOM A (AULA 4) ROOM B (AULA 5) ROOM C (AULA 7) ROOM D (AULA 8) ACTOS) W1.3 Reaction W1.4 Bond activation W1.2 Methodology W1.5 Non-covalent W1.1 Aromaticity Mechanisms reactions developments/ 9.00-10.30 interactions (Chair: Shogo Sakai) (Chair: Devesh (Chair: Gilles large molecules (Chair: Takeshi Sato) Kumar) Ohanessian) (Chair: Jan Řezáč) 10.30-11.00 COFFEE BREAK W2.5 Electronic W2.2 Explicitly spectra/ one & two correlated methods/ W2.3 Functional W2.4 Porous W2.1 DFT: New photon excitations. Choleski materials materials/gas storage developments/ 11.00-13.00 Symposium in decomposition (Chair: Carmen J. (Chair: Andriy applications II memoriam of Luis (Chair: Sergei Calzado) Kovalenko) (Chair: Suehiro Iwata) Serrano Andrés Gusarov) (Chair: Lluis Blancafort) WEDNESDAY JULY 20 FACULTY OF MEDICINE ROOM E (SALÓN DE ROOM A (AULA 4) ROOM B (AULA 5) ROOM C (AULA 7) ROOM D (AULA 8) ACTOS) 13.00-15.30 LUNCH BREAK W3.4 Clusters/ W3.5 Organic reaction W3.1 Theory II W3.2 Photodynamic W3.3 VB theory Nanostructures II mechanisms 15.30-17.30 (Chair: Gregory S. simulations (Chair: David (Chair: Rafael (Chair: Evgenyi Tschumper) (Chair: Mario Barbatti) Danovich) Escribano) Gromov) 17.30-18.00 COFFEE BREAK W4.5 Astrochemistry/ W4.4 Biomolecular W4.1 Relativistic W4.2 Quantum Chemistry Interactions/ 18.00-19.40 effects. II Chemical topology W4.3 Correlation & of the atmospheres. II Proton and electron (Chair: Robert Ponec) (Chair: Peeter Burk) molecular properties/ (Chair: Marzio Rosi) transfer. Symposium dispersion in Memoriam of (Chair: Rosa Caballol) Zvonko Maksic (Chair: David Smith) W4.1.1 More on W4.5.1. More on 19.00-19.40 W4.2.1. Reactivity catalysis solvation 21.30 CONCERT AT THE CATHEDRAL 5 PROGRAMME AT A GLANCE PROGRAMME AT A GLANCE 6 THURSDAY JULY 21 FACULTY OF MEDICINE ROOM E (SALÓN DE ROOM A (AULA 4) ROOM B (AULA 5) ROOM C (AULA 7) ROOM D (AULA 8) ACTOS) TH1.5 TH1.3 Molecular TH1.1 Electron TH1.2 Force Metalloproteins/ devices/ self TH1.4 Excited states correlation theory / fields/ Free energy 9.00-11.10 Alzheimer dissease assembling in biomolecules linear scaling landscapes (Chair: Valérie (Chair: Christian van (Chair: Adelia Aquino) (Chair: Anthony D. (Chair: Jiali Gao) Brenner) Alsenoy) Dutoi) 11.10-11.40 COFFEE BREAK 12.00 BOTAFUMEIRO EXHIBITION AT THE CATHEDRAL 13.00-15.30 LUNCH BREAK TH2.2 Chemical TH2.4 Organometallic TH2.1 GPU dynamics/ reaction TH2.3 Nanostructures chemistry / TH2.5 Cycloadditions 15.30-17.10 Technology pathways (Chair: Fernando homogeneous (Chair: Angels (Chair: Jiří Pittner) (Chair: Antonio Martín) catalysis González Lafont) Laganà) (Chair: Agustí Lledós) 17.10-17.40 COFFEE BREAK TH3.2 Molecular TH3.4 TH3.3 Molecular TH3.1 Ring Currents/ Recognition/ Metallochemistry/ TH3.5 Enzymatic Modeling/ Design/ magnetism/NMR isomerization in more on 17.40-19.30 Reactions simulations (Chair: Gabriela biomolecules homogenoeus (Chair: Juan Frau) (Chair: Meredith JT Borosky) (Chair: Pedro A. catalysis Jordan) Fernandes) (Chair: Feliu Maseras) FRIDAY JULY 22 9.00-11.00 F1. Plenary Session (Chair: Odile Eisenstein) AUDITORIO DE GALICIA 11.00-11.30 COFFEE BREAK 11.30-13.30 Poster Session III (PIII-1 to PIII-267) FACULTY OF ECONOMY 13.30-15.30 LUNCH BREAK 15.30-17.30 F2. Plenary Session (Chair: Kangnian Fan) AUDITORIO DE GALICIA 17.30-18.00 F3. Closing Ceremony 21.00 BANQUET Pazo de San Lorenzo 7 PROGRAMME AT A GLANCE PROGRAMME • SUNDAY JULY 17 PL - PLENARY LECTURE IL - INVITED LECTURE OC - ORAL COMMUNICATION PP - POSTER PRESENTATION 8 SUNDAY JULY 17 11.00- S1.1 Opening Ceremony AUDITORIO DE GALICIA 12.30 11.00- “GALICIA WELCOMES YOU” 11.45 11.45- OFFICIAL OPENING OF THE CONFERENCE 12.30 12.30- S2.1 Plenary Session (Chair: Peter Pulay) 13.10 12.30- PL1. Anne McCoy. Decoding vibrational spectra in protonated and hydrogen bonded systems 13.10 13.10- LUNCH BREAK 15.30 15.30- Poster Session I (PI-1 to PI-283) FACULTY OF ECONOMY 17.30 17.40- S3.1 Plenary Session (Chair: Francesc Illas) 19.00 17.40- PL2. Gernot Frenking. The Chemistry of Carbones CL2 and Heavier Homologues EL2 (E = Si – Pb) and the Extension to 18.20 Group-13 and Group-15 analogues 18.20- PL3. Jens Norskov. Tailoring Surface Chemical Properties Using Electronic Structure Theory 19.00 19.00- WELCOME MIXER 21.00 PL - PLENARY LECTURE IL - INVITED LECTURE OC - ORAL COMMUNICATION PP - POSTER PRESENTATION MONDAY JULY 18 FACULTY OF MEDICINE ROOM E (SALÓN DE ROOM A (AULA 4) ROOM B (AULA 5) ROOM C (AULA 7) ROOM D (AULA 8) ACTOS) M1.1 Theory I. M1.3 Electrochemical/ M1.5 Simulations of M1.2 Relativistic M1.4 Radical reactions 9.00- Symposium in Honor of optical properties biochemical systems effects (Chair: Daniel M. 10.30 Klaus Ruedenberg (Chair: M. Verónica (Chair: Laurence (Chair: Colin Marsden) Chipman) (Chair: Miroslav Urban) Ganduglia-Pirovano) Leherte) IL2. Dieter Cremer IL4. Leo Radom Development And IL3. Massimilano Aschi Hydrogen abstraction Application Of IL1. Henry F. Schaefer Modelling by chlorine atom from IL5. Michele Parrinello 9.00- Analytical Energy Quantum Chemistry: electrochemical amino acids: the The well-tempered 9.20 Gradients For The 1950-1960 properties in complex remarkable influence ensemble NESC (normalized molecular systems of polar effects on elimination of the small regioselectivity component) method IL8. Allan L.L. East IL10. Pavel Hobza IL6. James Stewart IL7. Trond Saue IL9. Barry Carpenter The Origin of the Design and 9.20- Past, present, and Complex Response Oscillatory product Conductivity Maximum application of a novel 9.40 future of Semiempirical in a 4-component ratios in dynamically in Molten Bismuth semiempirical QM Methods relativistic framework controlled reactions Chloride scoring function 9 PROGRAMME • MONDAY JULY 18 PROGRAMME • MONDAY JULY 18 10 PL - PLENARY LECTURE IL - INVITED LECTURE OC - ORAL COMMUNICATION PP - POSTER PRESENTATION MONDAY JULY 18 FACULTY OF MEDICINE ROOM E (SALÓN DE ROOM A (AULA 4) ROOM B (AULA 5) ROOM C (AULA 7) ROOM D (AULA 8) ACTOS) IL15. Steven D. IL13. Georg Schwartz IL11. Petr Carsky Schreckenbach IL14. Viktorya Aviyente Reaction Coordinates Prospects of using IL12. Sambhu N. Datta Dye Regeneration Understanding the free in Enzymatic 9.40- mixed plane-wave and Derivation of relativistic Mechanism in the Dye- radical polymerization reactions: transition 10.00 Gaussian basis sets in molecular hamiltonian Sensitized Solar Cell: kinetics with path sampling, the mainstream quantum for quantum chemistry A Density Functional computational tools stochastic separatrix, chemistry Study and the reaction coordinate IL19. Michelle L. Coote IL18. Elena IL17. Gustavo A. Aucar Action at a distance: Bichoutskaia IL20.Arieh Warshel IL16. Ajit J. Thakkar A full relativistic penultimate unit New theoretical Reference Potentials 10.00- How Well Are Atomic formalism that gives effects in free-radical approach to studying and CG approaches 10.20 Correlation Energies new insight into polymerization and the interaction between for simulations of Known? magnetic molecular their implications for charged dielectric biological systems properties modelling radical particles reactions OC4. Juan Novoa OC1. Steven Vancoillie OC3. Gaëtan Bonnard Unusual long distance Restricted OC2.
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