Advances in theoretical and computational chemistry are making it practical to consider fully first principles (de novo) predictions of the structures, properties, and processes in nanoscale systems. These approaches are starting to form the foundation for designing systems suitable for assembly of useful nanoscale machines.
We will discuss recent advances in methodology with applications to such topics as:
The mechanism for nanoelectronic molecular switches based on first principles prediction of self assembled monolayers of rotaxanes and catenanes on electrode surfaces
Self assembled molecular nanostructures on surfaces and their properties
DNA based switches and motors; comparison of structures and properties from theory with experiment.
Characterization of nanotube based AFM tips, strategies for improved resolution.
Application of the ReaxFF reactive force field and QM methods to determine the role of various metals in the nucleation and growth processes involved in gas phase synthesis of single wall nanotubes
William A. Goddard, III
Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics
Director, Materials and Process Simulation Center (MSC)
California Institute of Technology (139-74)
Pasadena, CA 91125 USA
Phone: 626 3952731 Fax: 626 5850918