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9:00
10:00
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Registration |
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10:00 10:30
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Opening session |
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Session 1 |
Chairperson:
A. Lledos |
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10:30 11:30
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PL1: Mechanism and Promiscuity of Isochorismate
Pyruvate Lyase.
J. Bertrán
Universitat Autònoma
de Barcelona, Spain
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11:30 12:00
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Coffee break |
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Session 2 |
Chairperson:
M. Moreno |
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12:00 13:00
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PL2: Towards Infinity... and Beyond. Chiral
Aromaticities - the Fusion of Scientific Ideas Spanning 315 years.
S.
Rzepa
Imperial
Collage London, United Kingdom
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13:00 15:00
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Lunch |
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Session 3 |
Chairperson: X. Gimenez |
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15:00 -16:00 |
PL3: Computer-aided Drug Discovery for Infectious
Diseases.
J. A.
McCammon
University of California
(San Diego), USA
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16:00 16:30
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SC1: Structural plasticity and ligand migration in
globins.
F.J. Luque
Universitat de Barcelona, Spain
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16:30 17:00
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Coffee break |
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Session 4 |
Chairperson: F. Maseras |
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17:00 17:30
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SC2: The Mechanism of the Hydride Transfer
between Anabaena Tyr303Ser FNRrd/FNRox
and NADP+/H. A Combined Pre-Steady-State Kinetic/Ensemble-Averaged
Transition State Theory with Multidimensional Tunneling Study.
A. González-Lafont
Universitat
Autònoma de Barcelona, Spain |
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17:30 18:00
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SC3: Identification of Specific Interactions in
Complexes formed by DNA and Conducting Polymers
C. Aleman
Universitat Politècnica de Catalunya, Spain |
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19:30 |
Welcome Reception
(Institut d'Estudis
Catalans, c/ Carme, 47)
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30 June |
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Session 5 |
Chairperson: N. López |
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9: 00
10:00
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PL4: The ever-surprising boron (and
beryllium) chemistry. Unexpected structures and unexpected reactivity.
M.
Yañez
Universidad Autónoma de Madrid, Spain
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10:00 11:00
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PL5: Molecules with Unusiual Bondings
Situations - A Challenge for Theory and Experiment
G.
Frenking
Philipps-Universität
Marburg, Germany
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11:00 11:30
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coffee break |
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Session 6 |
Chairperson: J. M. Poblet |
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11:30 12:30
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PL6: Time-independent and
time-dependent approaches to computational spectroscopy
V.
Barone
Scuola Normale Superiore di Pisa,
Pisa
,
Italy
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12:30
13:00
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SC4: The Peierls distortion in
uniform zigzag or linear metal chains.
P. Alemany
Universitat de Barcelona, Spain
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13:00 – 15:00 |
Lunch |
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Session 7 |
Chairperson: C. Rovira |
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15:00 16:00
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PL7: Cytochrome P450 - What a
Wonderful Catalysts it is.
S.
Shaik
Hebrew University
(Jerusalem), Israel
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16:00 16:30
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SC5: Giant Polyoxometalates
C. Bo
Institute of Chemical
Research of Catalonia (ICIQ), Tarragona, Spain
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16:30 17:00
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Coffee break |
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17:00 18:30
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Poster session |
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1 july |
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Session 8 |
Chairperson: A. Oliva |
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9:00
10:00
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PL8: Green chemistry: new challenges
for theoretical research.
M.
Ruíz-López
Université
Henry-Poincaré (Nancy), France
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10:0011:00
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PL9: Computational methods for
modeling reactivity in large molecules
W.
Thiel
Max-Planck-Institut
für Kohlenforschung Mülheim and der Rur, Germany
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11:00 11:30
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Coffee break |
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Session 9 |
Chairperson: R. Sayós |
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11:30
12:30
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PL10: The Structure and Reactivity of
Radical-Molecule Complexes: A New Frontier in Atmospheric Chemistry.
J. S. Francisco
Purdue University
(West Lafayette, Indiana),
USA |
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12:30 13:00
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SC6: Second-order analysis of conical
intersections: Applications to photochemistry and photophysics of organic
molecules.
Ll.
Blancafort
Universitat de Girona, Spain
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13:00 15:00
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Lunch |
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Session 10 |
Chairperson: M. Duran |
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15:00 16:00
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PL11: Efficient atomic simulation of
solvent effects.
P.
Pulay
University of Arkansas
(Fayetteville), USA
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17:30
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Guided visit |
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2 July |
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Session 11 |
Chairperson: M. Reguero |
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9:00
10:00
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PL12: Singlet-Triplet Coupling in Organic
Chromophores
C. M.
Marian
Heinrich Heine University
Dusseldorf, Germany
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10:00 11:00
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PL13: What is local, what is global in the ground state properties of delocalized systems? New insights on aromaticity.
J. P.
Malrieu
Université Paul Sabatier, Toulouse, France
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11:00 11:30
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Coffee break |
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Session 12 |
Chairperson: M. Solà |
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11:30
12:30
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PL14: Reactions of O2 and N2O
with Mono- and Polynuclear Supported Metal Complexes.
C.
Cramer
University of Minnesota, USA
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12:30 13:00
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SC7: Bullx: the world’s first supercomputer designed for Unlimited
Innovation and Extreme Computing
O. de Bustos Martín Bull, HPC Line of Business Manager
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13:00 15:00
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Lunch |
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Session 13 |
Chairperson: J. Novoa |
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15:00 16:00
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PL15:
Tailoring of surface chemical properties using electronic
structure theory
J. K.
Norskov
Technical
University of Denmark, Denmark
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16:00 16:30
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SC8: Light-Induced Excited-State Spin Trapping in
Fe(II) Spin Crossover Systems
C.
Sousa
Universitat de Barcelona, Spain
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16:30 17:00
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Coffee break |
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Session 14 |
Chairperson: F. Huarte |
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17:00 17:30
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SC9: A STATISTICAL-MECHANICS APPROACH TO STUDY ION
BINDING TO CHARGED COLLOIDS
F. Mas
Universitat de Barcelona, Spain
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17:30 18:00
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SC10: Amphiphilic Organic Crystals: L-Alanine
E. R. Hernández
ICMAB-CSIC, Bellaterra,
Barcelona, Spain
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20:30 |
Dinner
(Rest. La Miranda del Museu, Museu d'Historia de Catalunya, Pl. Pau Vila)
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3 July |
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Session 15 |
Chairperson: M. Orozco |
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9:30
10:30
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PL16: Anion-&pi interactions in Supramolecular
Chemistry: Theoretical Investigations.
P.
Deyà
Universitat
de les Illes Balears, Spain
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10:30 11:00
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SC11: INTERACTION OF BIOMOLECULES WITH SILICA BASED
MATERIALS.
M.
Sodupe
Universitat Autònoma de Barcelona, Spain
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11:00
11:30
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coffee break |
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Session 16 |
Chairperson: S. Alvarez |
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11:30 12:30
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PL17: The Use of
Newton
Trajectories in Theoretical Chemistry.
W.
Quapp
University of
Leipzig, Germany
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12:30
13:00
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CS: Closing session.
R.
Caballol
Universitat
Rovira I Virgili, Tarragona,
Spain
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