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


Home pageProgrammeComitésUseful LinksVenueContact

The following scientists have accepted to present a plenary lecture (in alphabetic order):

 

Paolo Carloni. Scuola Internazionali Superiore di Estudi Avanzati (SISSA), Trieste (Italy)

Tentative title: Hybrid Car-Parrinello/Molecular Mechanics Calculations of metal-based systems of pharmaceutical relevance. 

 
Christopher J. Cramer. University of Minnesota, Minneapolis (USA). 

Tentative title: Electronic structure and reactivity of mono- and dicopper complexes of molecular oxygen.     

 
Berta Fernández. University of Santiago de Compostela (Spain).  

Tentative title:  Van der Waals complexes: Accurate evaluation of interaction properties

 
Victor Guallar. Barcelona Supercomputing Center (Spain)

Tentative title: Electron Transfer in Heme Proteins: The Propionate Pathway
 

Marco Antonio Nascimento. Universidade Federal do Rio de Janeiro (Brazil)


Juan J. Novoa. University of Barcelona (Spain)


Maria Joao Ramos. University of Porto (Portugal)  

Tentative title: Computational enzimology and drug design

Manuel Ruiz-López. Université Henry Poincaré- Nancy 1 (France)           

          
Gustavo E. Scuseria. Rice University, Houston (USA)      

Tentative title: Range separation, local hybridization, and screened interactions for improving density functionals

 
Dimas Suárez. University of Oviedo (Spain)           

Tentative title: Structure, Dynamics and Catalysis of Matrix Metalloproteinases: A Computational Approach

 
Orlando Tapia. Uppsala University (Sweden)                     

Tentative title: Theory of chemical reactions and reactivity within the generalized electronic diabatic (GED) framework

 
Iñaki Tuñón. University of Valencia (Spain)    

Tentative title:  How does protein dynamics influence the rate of enzymatic reactions? The case of Chalcone Isomerase.

 
Antonio J.C. Varandas. University of Coimbra (Portugal) 

Tentative title: Scaling and extrapolation of ab initio molecular energies: clues to highly accurate potentials for use in dynamics

 
Tom Ziegler. University of Calgary (Canada)

Tentative title: Beating the heavy metal blues with DFT. First Principles calculations of NMR, ESR, CD and MCD parameters of heavy metal complexes. 

 

 

 

 

 

 


Organizers, sponsors, collaborators