First principles approaches to design of materials with applications to catalysis, nanoelectronics, fuel cells, and pharma


William A. Goddard III,, Materials and Process Simulation Center, California Institute of Technology, Beckman Institute (139-74), Pasadena, CA 91125
In order to apply first principles to predictions of systems and processes in the Chemical, Biological, and Materials Sciences we build hierarchies of models each based on the results of more fundamental methods but coarsened to consider much larger length and time scales. We will highlight recent advances in methodology and illustrate them with recent applications such as •Mechanisms of Organometallic reactions (Wacker, IBX, Tsuji) •Mechanisms of Heterogeneous catalysis: ammoxidation on multimetal oxides •3D structures of agonists, antagonists bound to GPCRs •Nanoelectronic switches, interconnects •ReaxFF reactive Force Fields to describe reactions and phase transitions •New membranes for high temperature PEMFC •Mechanism of oxygen reduction reaction on Pt alloys and non Pt cathodes •The eFF electron force field for simulating electron stimulated desorption and plasma etching •The plaquette polaron theory of cuprate superconductors •Thermoelectric power, electrical and thermal conductivity of nanowires