Infrared multiphoton excitation (irmpe) induced processes inmedium sized ad smaller polyatomics exhibit selectivity thatcan be central in applications. statistical theories do notapply and quantum approaches become formidable. a semiclassical theory of these processes is to be developed for… More

Realistic yet reasonably simple interaction potentials are essential input for any computer simulation investigation. three-body or other special types of interactions (beyond present isotropic two-body potentials) are necessary for simulation studies of semiconductor processes. lacking such… More

This program investigates the use of a new mimd computer system, the intel ipsc hypercube, for potential use as a mo-lecular modelingsystem. phase i will study algorithms for efficiently programming molecular dynamics simulation on this system with concurrent realtime graphical analysis. the latest… More

The long-term objective of this research project is the development of practical theoretical methods to provide microscopic descriptions of the dynamics of biomolecular reactions. the routine determination of the factors controlling biomolecular reaction rates is essential to elucidating the… More

Feasibility and implementation issues for novel theoretical methods required in obtaining computational cross section input for plume ultraviolet radiation code (spurc) models will be addressed by considering cross section for formation of electronically excited states of specific case molecules… More

The long-term objective of this research is to provide a wealth of crucial data on commercially relevant heterostructure materials. the data will involve reasonably accurate metal, semiconductor, insulator interactions to obtain conditions of growth and possibly novel growth approaches via computer… More

A basic understanding of the mechanisms of surface heating of aircraft is crucial to the development of new materials which reduce heating effects. the goal of the proposed research is the development of innovative theoretical approaches to gain an understanding of the microscopic mechanisms of… More

Gas/sufface interactions and recombination reactions which are the key elementary processes responsible for surface heating in hypersonic aerothermodynamics (ha) will be computationally explored. the innovative technology that the research proposed here will employ draws from the embedded atom… More