Palma (Mallorca) from 2 to 5 September 2008
6th Congress on Electronic Structure: Principles and Applications - ESPA 2008


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General programme

2  september 2008


Registration
Place Sa Riera Building, Main Room
Activities
16:00 h. to 19:00 h.Registration






Wellcome Reception
Place Bellver Castle
Activities
20:00 h. to 22:00 h.Reception




3  september 2008


Session A
Place Jovellanos Building, Main Room
Chair: Juan Bertrán, Universitat Autònoma de Barcelona
Activities
09:00 h. to 09:40 h.Plenary Lecture

Range Separation, Local Hybridization and their combination for improving density functionals

Speaker: Gustavo E.  Scuseria, Rice University, USA
09:40 h. to 10:20 h.Plenary Lecture

Scaling and Extrapolation of conventional ab initio energies: clues to accurate potentials

Speaker:  António J.C.  Varandas, Universidade de Coimbra, Portugal
10:20 h. to 10:40 h.Oral Communication

Ab initio intermolecular potentials and vibrational dynamics of Rg2-dihalogen clusters

Speaker: Rita Prosmiti, Instituto de Física Fundamental, Spain
10:40 h. to 11:00 h.Oral Communication

Recent advances in the quantification of aromaticity from electronic delocalization measures

Speaker: Miquel Solà, Universitat de Girona, Spain
11:00 h. to 11:30 h.Coffee break






Session B
Place Jovellanos Building, Main Room
Chair: Jesús Ugalde, Euskal Herriko Unibertsitatea
Activities
11:30 h. to 12:10 h.Plenary Lecture

Beating the heavy metal blues with DFT. First Principle calculations of NMR, ESR, CD and MCD parameters of heavy metal complexes

Speaker: Tom  Ziegler, University of Calgary, Canada
12:10 h. to 12:30 h.Oral Communication

The geometry of the transition state for the LiNC=LiCN isomerization reaction

Speaker: Florentino Borondo, Universidad Autónoma de Madrid, Spain
12:30 h. to 12:50 h.Oral Communication

New insights in the density functional theory based reactivity descriptors

Speaker: Miquel Torrent Sucarrat, Vrije Universiteit Brussel (VUB), Belgium
12:50 h. to 13:10 h.Oral Communication

Ab initio study of the light-induce excited state spin trapping (LIESST) in Fe and Co complexes

Speaker: Coen de Graaf, Universitat Rovira i Virgili, Spain
13:10 h. to 13:30 h.Oral Communication

DFT Study of structure, stability and hyperfine interactions of halogen and SO3 complexes

Speaker: Oleg Poleshchuk, Tomsk State Pedagogical University,Russia
13:30 h. to 15:30 h.Lunch time






Session C
Place Jovellanos Building, Main Room
Chair: José Angel Sordo, Universidad de Oviedo
Activities
15:30 h. to 16:10 h.Plenary Lecture

Linear Superposition principle: Towards a quantum theory of chemical processes

Speaker: Orlando  Tapia, Uppsala University,Sweden
16:10 h. to 16:30 h.Oral Communication

A novel anion-Π; interaction in biological systems: interplay between anion-Π ; and C-H/Π interactions

Speaker: David Quiñonero, Universitat de les Illes Balears, Spain
16:30 h. to 16:50 h.Oral Communication

Assessment Of Density Functionals For Intramolecular Dispersion-Rich Interactions

Speaker: Tanja van Mourik, University of St Andrews, UK
16:50 h. to 17:30 h.Plenary Lecture

Van der Waals complexes: Accurate evaluation of interaction properties

Speaker: Berta  Fernández, University of Santiago de Compostela. Spain.
17:30 h. to 19:30 h.Poster Session




4  september 2008


Session D
Place Jovellanos Building, Main Room
Chair: Miquel Duran, Universitat de Girona
Activities
09:01 h. to 09:40 h.Plenary Lecture

Electronic structure challenges associated with dioxygen activation at mono- and binuclear copper enzyme site models

Speaker: Christopher J.  Cramer, University of Minnesota, Minneapolis, USA.
09:40 h. to 10:20 h.Plenary Lecture

Computational Enzymology and Drug Design

Speaker: María  Joao Ramos, University of Porto, Portugal
10:20 h. to 10:40 h.Oral Communication

Combinig molecular dynamics simulations and X-Ray absorption spectroscopy: from aqueous to biological cation environments

Speaker: José Manuel Martínez, Universidad de Sevilla, Spain
10:40 h. to 11:00 h.Oral Communication

Theoretical Study of Transition Metal Cation Exchanged Zeolites: Interaction with NO

Speaker: Ellie Uzunova, Bulgarian Academy of Sciences, Bulgaria
11:00 h. to 11:30 h.Coffee break






Session E
Place Jovellanos Building, Main Room
Chair: Enrique Sánchez Marcos, Universidad de Sevilla
Activities
11:30 h. to 12:10 h.Plenary Lecture

QM/MM Studies of electron transfer in cytochromes

Speaker: Victor  Guallar, Barcelona Supercomputing Center, Spain
12:10 h. to 12:50 h.Plenary Lecture

Structure, dynamics and catalysis of matrix metalloproteinases: A computational study

Speaker: Dimas  Suárez, University of Oviedo, Spain
12:50 h. to 13:10 h.Oral Communication

On the Electronic Structure of Dianions, Radical Anions and Diradicals derived from Carborane Dimers

Speaker: Josep M. Oliva, Instituto de Química-Física Rocasolano - CSIC, Spain
13:10 h. to 13:30 h.Oral Communication

Theoretical Studies of human nuclear receptor PPARγ

Speaker: Silvia Ferrer , Institut de Génétique et de Biologie Moleculaire et Cellulaire (IGBMC), France
13:30 h. to 15:30 h.Lunch time






Coves del Drac
Place Visit to Coves del Drac
Activities
Visit






Restaurante Gran Casino de Mallorca
Place Dinner. Restaurante Gran Casino de Mallorca
Activities
Dinner




5  september 2008


Session F
Place Jovellanos Building, Main Room
Chair: Angels Gónzalez Lafont, Universitat Autònoma de Barcelona
Activities
09:00 h. to 09:40 h.Plenary Lecture

The nature of the chemical bond

Speaker: Marco Antonio  Chaer Nascimento, Universidade Federal do Rio de Janeiro, Brazil
09:40 h. to 10:20 h.Plenary Lecture

Hybrid Car-Parrinello/Molecular Mechanics calculations of metal-based systems of pharmaceutical relevance

Speaker: Paolo  Carloni, Scuola Internazionali Superiore di Studi Avanzati (SISSA), Trieste, Italy
10:20 h. to 10:40 h.Oral Communication

A theoretical study of physisorption of molecular hydrogen on metal-organic framework materials

Speaker: Cristina Díaz, Universidad Autónoma de Madrid, Spain
10:40 h. to 11:00 h.Oral Communication

Density functional theory (DFT) study of the interaction of ammonia with pure and tungsten-doped ceria

Speaker: Ameya Joshi, Corning Incorporated, USA
11:00 h. to 11:30 h.Lunch time






Session G
Place Jovellanos Building, Main Room
Chair: Alfonso Hernández-Laguna, Estación Experimental del Zaidín, CSIC- Granada
Activities
11:30 h. to 12:10 h.Plenary Lecture

How does protein dynamic influence the rate of enzymatic reactions? The case of Chalcone Isomerase

Speaker: Iñaki Tuñón, Universidad de Valencia, Spain
12:10 h. to 12:50 h.Plenary Lecture

Chemical reactions in molecular vessels: Insights from computational studies

Speaker: Manuel Ruiz-López, Université Henry Poincaré- Nancy 1, France
12:50 h. to 13:10 h.Oral Communication

The mechanism of the Baeyer-Villiger reaction: Quantum Chemistry and TST study supported by experimental kinetic data

Speaker: Juan Raul Alvarez Idaboy, Universidad Nacional Autónoma de México, México
13:10 h. to 13:30 h.Oral Communication

DFT Study of minimal fragments of nucleic acid single chain for explication of sequence dependence od DNA duplex conformation

Speaker: Valery Poltev, Universidad Autonoma de Puebla
13:30 h. to 15:30 h.Lunch time






Session H
Place Jovellanos Building, Main Room
Chair: Manuel Yañez, Universidad Autónoma de Madrid
Activities
15:30 h. to 15:50 h.Oral Communication

Recent advances in metal metal multiple bonding

Speaker: Laura Gagliardi, Université de Genève, Switzerland
15:50 h. to 16:10 h.Oral Communication

Multi-step modeling of giant polyoxometalates: Dynamics structure of encapsulated water clusters

Speaker: Carles  Bo , Institute of Chemical Research of Catalonia (ICIQ) and Universitat Rovira i Virgili, Spain
16:10 h. to 16:50 h.Plenary Lecture

The nature of long-distance bonds (~3 Å) in crystals and solution

Speaker: Juan J.  Novoa, University of Barcelona, Spain
17:30 h. to 19:30 h.Visit

Guided Visit to Palma





Restaurante Bahía Mediterráneo
Place Restaurante Bahía Mediterráneo | Paseo Marítimo 33- 5º piso 07014, Palma.
Activities
21:30 h. to 23:30 h.Closing dinner





Organizers, sponsors, collaborators