Chemistry, Computing and Society

26-10-2011 08:45 to 13:50
University of Barcelona, Facultat de Química, Aula Magna Enric Cassassas, Martí i Franquès, 1-11, Barcelona

Chemistry is an essential creative science aimed to improve our life. It is present in all the fields and it is necessary in order to guarantee the planet sustainability, to solve global and substantial problems of humanity, such as nutrition, water, health, energy or transportation.

This discipline uses supercomputing to advance in the solution of many of these problems. The computational chemistry permits to have models of molecular structures and chemical reactions in a faster and economical way, supporting and complementing the work obtained by the experimental via. The results obtained contribute to the improvement of the consumer products and the processes of industrial construction, also to the synthesis of the new drugs and medicines, to the preservation of the environment and of its species and animals, and to the research of cleaner technology and energy.

The aim of this 10th JOCS edition, which coincides with the 20th anniversary of CESCA’s set up the International Year of Chemistry, is to show the use of supercomputing for this discipline, the benefits that the chemistry provides to the society and how CESCA has accompanied it throughout all these 20 years.


8:45 Documentation delivery

9:00 Welcome
Josep Maria Martorell, General Manager for Research
Pere Lluís Cabot, Dean of the UB Faculty of Chemistry

9:20 Session I. Chemistry and Computing
Moderator: Jean-Didier Maréchal, UAB

Meeting Societal Grand Challenges with Computational Chemistry: The Road Ahead
Joseph S. Francisco, ACS

Copernicus: A new paradigm for parallel adaptive molecular dynamics
Erik Lindahl, Gromacs

Is there a Future for Quantum Chemistry on Supercomputers?
Juerg Hutter, cp2k

11:00 Break

11:30 Session II. Chemistry and Society
Moderator: Ramon Crehuet, CSIC

Chemistry and Environment
Josep M. Anglada, IQAC-CSIC

Chemistry and Biotechnology
Leonardo De Maria, Novozymes

Chemistry and Nanotechnology
Josep M. Poblet, URV

Chemistry and Materials Science
Carlos Alemán, UPC

13:50 Closing Ceremony
Francesc Illas, XRQTC
Miquel Duran, UdG




Speakers' Profile

Carlos Alemán is Bachelor in Chemistry by the Universitat de Barcelona (UB) and Doctorate in Science by the Universitat Politècnica de Catalunya (UPC). He is currently full professor in the Chemical Engineering Departament of the UPC and manages the groups of Innovation in Materials and Molecular Engineering at the same department and Nanochemistry-Conductors at the Centre of Research in Nanoengineering of the UPC.

Josep M. Anglada is Dr. in Chemistry and Scientific Researcher at the Spanish National Research Council (CSIC). For the last twenty years he has worked in the study of the chemical reactivity employing the methods of the theoretical and computational chemistry. His main focus of research lies on the investigation of chemical reactions playing a key role in the chemistry of the atmosphere. He has special interest in studying oxidation processes involving ozone and the hydroxyl and hydroperoxyl radicals as well.

Joseph S. Francisco completed his undergraduate studies in Chemistry at the University of Texas at Austin with honors, and he received his Ph.D. in Chemical Physics at the Massachusetts Institute of Technology. He has been working at Cambridge University in England, at Purdue University, and the Jet Propulsion Laboratory at the California Institute of Technology. He is currently Professeur Invite at the Université de Paris-Est, France. He was President of the American Chemical Society for 2010.

Juerg Hutter studied molecular sciences at ETH Zurich and graduated in Physical Chemistry by the University of Zurich. He worked at the supercomputing centre of ETHZ and was a research staff member at IBM Research. From 1995 to 1999 he was a research fellow at the Max Planck-Institut in Stuttgart. Since 2000 he is professor of Physical Chemistry at the University of Zurich.

Erik Lindahl studied Theoretical Biophysics at Royal Institute of Technology of Stockholm, and he received his Ph.D. in the same field at KTH, Stockholm. In his postdoctoral period he has been at Groningen University (Netherlands), at Stanford University School of Medicine (USA) and at Institut Pasteur (Paris). He is currently professor of Theoretical & Computational Biophysics at the Royal Institute of Technology of Stockholm, professor of Computational Structural Biology at the Stockholm University and senior research fellow of the Swedish Research Council, in Bioinformatics.

Leonardo De Maria is a physicist from the Universidad de los Andes in Bogotá, Colombia. He obtained his PhD in Physics from the Università degli Studi di Trieste in Trieste, Italy. He has been using computer simulations to study the properties of complex systems for almost 20 years, the last 9 of them at Novozymes in the Protein Optimization area. Novozymes is the world market leader in bio-innovation with core business centered on industrial enzymes, microorganisms, and biopharmaceutical ingredients.

Josep M. Poblet is Bachelor and Doctorate in Chemistry by the UB. After a post-doctorate stay at the Université Louis Pasteur of Strasbourg, he became professor of Physical Chemistry at the Universitat Rovira i Virgili of Tarragona (URV). Since 2001 is full professor of Physical Chemistry at the same university and head of the Quantum Physics since 2009.



Bull España
Universitat de Barcelona
Xarxa de Referència Química Teòrica i Computacional