Programme |  |
 |
Jun-30-2010 | Jul-01-2010 | Jul-02-2010 |
|---|---|---|---|
| Theory, Methods, and Foundations 1
(Session chair: Christopher J. Cramer, University of Minnesota, USA) |
Material Science 1 (Session chair: Carmen Sousa, University of Barcelona, Spain) |
Advanced Applications 1:
Excited States & Dynamics (Session chair: Luis Serrano-Andrés, University of Valencia, Spain) |
|
| 9:00-9:40 | PL1: Weitao Yang (Duke University, USA) "Insight and Progress in Density Functional Theory" |
PL7: Lev Kantorovitch (King’s College, U.K.) "Ice Skating of Organic Molecules on the Gold" |
PL11: Wolfgang. Domcke (University of Munich, Germany) "Photostability of the Building Blocks of Life" |
| 9:40-10:20 | PL2: Ever J. Baerends (VU University, Nederlands) "Density Matrix Functional Theory for Energies, Geometries and Excitations" |
PL8: Piero Macchi (University of Bern, Switzerland) "Molecular Crystals at High Pressure" |
PL12: Xavier Assfeld (University of Nancy, France) "Influence of the Electronic Response of the Surroundings for Absorption Spectra of Macromolecules" |
| 10:20-10:40 | OP1: Eduard Matito (University of Szczecin, Poland) "Properties of Harmonium Atoms from FCI Calculations: Calibrations and Benchmarks for the Ground State of the Two-Electron Species" |
OP9: Elizabeth C. Beret (Fritz-Haber Institute, Germany) "Free Gold Clusters in CO and O2 Atmosphere: An Ab initio Study" |
OP13: Pedro Braña (Friedrich-Alexander-Universität, Erlangen-Nürnberg, Germany ) "Insights on the Photochemistry and Photophysics of Biological Photoreceptors." |
| 10:40-11:00 | OP2: Stephan N. Steinmann (EPFL, Switzerland) "A System-Dependent Density-Based Empirical Dispersion Correction" |
OP10: M. Merced Montero-Campillo (University of Milano, Italy) "LixFeO2 as Battery Cathode Material" |
OP14: Juan José Serrano-Pérez (University of Barcelona, Spain) "On the Structural and Spectral Properties of AlQ3" |
| 11:00-11:30 | Coffee Break | Coffee Break | Coffee Break |
| Theory, Methods, and Foundations 2 (Session chair: Miquel Duran, University of Girona, Spain) |
Materials Science 2 (Session chair: Mariona Sodupe, Autonomous University of Barcelona, Spain) |
Advanced Applications 2: Modeling Chemical Reactivity (Session chair: Otilia Mó, Autonomous University of Madrid, Spain) |
|
| 11:30-12:10 | PL3: Paul Popelier (University of Manchester, U.K.) "A Force Field for Quantum Chemical Topology: Atomic Multipole Moments and Machine Learning" |
PL9: Richard Needs (Cambridge University, U.K.) "Predicting Structures with Density Functional Theory" |
PL13: Víctor M. Rayón (University of Valladolid, Spain) "C-F bond Activation by Bare Metal Cations: Kinetics and Mechanism" |
| 12:10-12:30 | OP3: Slawomir J.Grabowski (University of the Basque Country, Spain) "Ab Initio and QTAIM Studies on the X-H…pi Hydrogen Bond" |
PL10: Wolfgang Scherer (University of Augsburg, Germany) "Superconductivity in Quasi One-Dimensional Carbides" |
OP15: Hassan K. Khartabil (Univ Pierre & Marie Curie, France) "Organobimetallic Complexes: Different Theoretical Points of View" |
| 12:30-12:50 | OP4: Patrick Bultinck (Ghent University, Belgium) "Hirshfeld Atoms in Molecules Revisited" |
OP16: Jose J. Ruiz-Pernía (University Jaume I, Spain) Computational Simulation of the Lifetime of the Methoxymethyl Cation in Water – A Simple Model for a Glycosyl Cation: When is an Intermediate an Intermediate? Challenges in Biomolecular Systems (Session chair: Iñaki Tuñón, University of Valencia, Spain) |
|
| 12:50-13:10 | OP5: Marcos Mandado (University of Vigo, Spain) "Electron Density Based Partitioning Scheme of Intermolecular Interaction Energies" |
OP11: Alfonso Muñoz (University of La Laguna, Spain) "High Pressure Physics and Chemistry from Ab initio Calculations" |
PL14: F. Javier Luque (University of Barcelona, Spain) "Structural and Dynamical Aspects of Hemeproteins from Molecular Simulations" |
| 13:10-13:30 | OP6: N. Dubinin (Russian Academy of Sciences, Russia) "Pair Potentials in Transition Metals: the Magnetic-Exchange Interaction between d Electrons" |
OP12: Albert Rimola (Autonomous University of Barcelona, Spain) "Naturally Occurring Mineral Surface Defects: A Meeting Point between Chemical Industry and Prebiotic Chemistry" |
|
| 13:30-15:30 | Lunch | Lunch | Lunch |
| Theory, Methods, and Foundations 3 (Session chair: Saulo Vázquez, University of Santiago de Compostela, Spain) |
Excursion |
||
| 15:30-16:10 | PL5: Martin Schütz (University of Regensburg, Germany) "Local Correlation Methods for Excited State calculations of Extended Molecular Systems" |
PL15: Kenneth M. Merz (University of Florida, USA) "Quantum Chemical Insights into the Computation of Protein-Ligand Binding Free Energies" |
|
| 16:10-16:50 | PL6: Roberto Orlando (University of Torino, Italy) "Ab initio Modeling of Solid State Chemistry with Local Basis Sets" |
OP17: Julia Contreras-García (Duke University, USA) "Revealing Non Covalent Interactions" |
|
| OP18: Alexei A. Stuchebrukhov (University of California, USA) "Combined DFT and Electrostatics Study of the Proton Pumping Mechanism of Cytochrome c Oxidase" Closing Lecture (Session chair: Jesús Ugalde, University of the Basque Country, Spain) |
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| 16:50-17:10 | OP7: Laura Gagliardi (University of Minnesota, USA) "What is the Largest Active Space that can be currently treated? Beyond the CASPT2 and RASPT2 Methods for the Treatment of Non-Dynamical Electron Correlation" |
PL16: Russell J. Boyd (Dalhousie University, Canada) "Selenium Chemistry: An Interesting Biomolecular Challenge for Computational Chemistry" |
|
| 17:10-17:30 | OP8: Masanori Tachikawa (Yokohama-City University, Japan) "Path Integral Simulation for Hydrogen Bonded Systems: Protonic Quantum Nature and H/D Isotope Effect" |
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| 17:30-19:00 | Sponsor presentation Isidro Cano/Jesús Cruz, HPC HP, Spain "HP Solutions for Computational Chemistry" |
Posters | |
| 19:30-22:00 | Espicha (dinner) | Congress banquet | |
OP: Oral presentation PL: Plenary lecture | |||