Program

Invited Speakers

P1 - Genetic algorithms for molecular geometry optimisation
Ron Wehrens
Laboratory of Analytical Chemistry
Catholic University of Nijmegen, The Netherlands
rwehrens@sci.kun.nl

P2 - Geometry optimization and molecular dynamics in internal coordinates
Peter Pulay
Department of Chemistry and Biochemistry
University of Arkansas, USA
pulay@uark.edu

P3 - Structure prediction in protein folding
Christodoulos A. Floudas
Department of Chemical Engineering
Princeton University, USA
floudas@titan.princeton.edu

P4 - Energy landscapes of clusters, biomolecules and solids
David J. Wales
Department of Chemistry
Cambridge University, UK
dw34@cam.ac.uk

P5 - Enhanced sampling and global optimization techniques for complex systems
John E. Straub
Chemistry Department
Boston University, USA
straub@bu.edu

P6 - How to avoid optimising molecular geometry
Hugh Cartwright
Department of Chemistry
Oxford University, UK
hugh.cartwright@chem.ox.ac.uk

Communications

C1 - Pattern Search Methods for User-Provided Points: Applications to Molecular Geometry Optimization
Humberto Rocha
Universidade Católica, Portugal

C2 - Modelling and characterizing analytical potential energy surfaces of small molecules
Sérgio Rodrigues
Departamento de Química
Universidade de Coimbra, Portugal

C3 - Facial Coordination of the C8H8 and C7H7 Cyclopolyenes in Cobalt Carbonyl Clusters - a DFT approach
Sofia S. M. C. Godinho
Centro de Física da Matéria Condensada
Universidade de Lisboa, Portugal

C4 - On the Conformational Behavior of PolyTriAcetylene Compounds by DM and MM calculations
Dalila Hammoutene
Laboratoire de Chimie Théorique
Uversité des Sciences et de la Technologie Houari Boumediène, Algérie

* The workshop proceedings will be published by Centro Internacional de Matemática.