*BUILDING RESEARCH BRIDGES BETWEEN THEORY AND EXPERIMENT*
/Juan Andrés/

Dept. de Ciències Experimentals, Universitat Jaume I, Box 224, 12080
Castelló, Spain

This presentation will address our current effort to develop methods and
techniques of theoretical and computational chemistry to be applied in
material science. Extensive benchmarks and applications will be
presented, in particular diffusion processes of Li in SnO_2 , TiO_2 ,
WO_3 systems, mobility of C atom in Pd (111) surfaces as well as the
interactions of O_2 on Au/Pt cluster surfaces.
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From Biology to Industry:
Chemical Modelling and Design of Efficient Catalytic Antibodies**

Estanislao Silla

Departamento de Química-Física. Universidad de Valencia. 46100
Burjasot.
Valencia. España

Catalytic Antibody (CA) design is a highly fashionable topic since
the first one was elicited against transition state analog (TSA) three
decades ago. Understanding the reasons of why catalytic antibodies are
not as efficient as enzymes seems to be essential to develop a new
generation of biological catalysts with a wide application in industrial
process. This process should imply researchers coming from the field of
Biology, Biochemistry and Theoretical Chemistry.

Juan Andrés obtained his B.Sc. (1978) and his PhD. (1982) from the
University of Valencia, under the supervision of Estanislao Silla. He
followed his postdoctoral research with O. Tapia (University of Uppsala,
1983-1997). He has been also invited Professor at the Pierre and Marie
Curie University of Paris (1998). He was appointed as Full Professor of
Physical Chemistry since 1994 at University Jaume I (Spain). His
research interest focused in the theoretical studies of chemical bond,
solid state chemistry, structure and chemical reactivity, at both gas
and condensed (solvent and enzyme) phase. He has published around 240
papers in international journals.

Estanislao Silla obtained his PhD (1974) from the Universidad Autónoma
de Madrid working with Professors Fernández-Alonso and Bertrán. After
a postdoctoral stage at LCQEM (Pisa, Italy) with Professors Scrocco and
Tomasi he moved to CUC (Castellón, Spain). He was appointed as Lecturer
(/Titular de Universidad/) at the Universidad de Valencia in 1981 and
has been Full Professor of Physical Chemistry since 1992 at the same
University. His research interest involves the application of
theoretical methodologies to the study of organic and biochemical
processes: reaction mechanisms, solvent effects and enzyme catalysis

Copyright 2005
IV Encontro da SBPMat - Sociedade Brasileira de Pesquisas em Materiais