I want to make computational molecular tools -- quantum chemistry, molecular dynamics, etc. -- applicable to our real-world problems. We face so many challenges in energy, transportation, environment and indeed in all areas, and there are so many opportunities for these atomistic modeling methods to have an increasingly significant impact.I started down this route in high school and as an undergraduate dabbling with computers. Then had the fortune to be a graduate student at UC Berkeley with Prof. Fritz Schaefer at a time when the methods in quantum chemistry were progressing rapidly. I worked extensively on large scale CI programs, one of the early implementations of SCF second derivatives, and a collection of CI and MCSF gradient methods.After a post-doc and a stint at Los Alamos, I moved to private industry in the fledgling molecular modeling industry, joining BioDesign, Inc. in Pasadena, CA, where I worked extensively on PolyGraf and XtlGraf under the tutelage of the company's founder, Prof. Bill Goddard. This introduced me to forcefields and molecular mechanics and dynamics. As BioDesign went through a series of changes to become Molecular Simulations, Inc (MSI) I moved down the road to San Diego and Biosym, managing the Discover group and eventually all the computational tools such as DMol, Turbomole and Delphi. Biosym was sold, life changed and the company drifted away from my interests in the materials part of the world, so I left and started Materials Design, Inc. with John Harris. After 18 years, that too came to an end, so I am at the Molecular Sciences Software Institute at Virginia Tech, with lots of energetic young people. And trying my hand at open source!Specialties: Atomistic modeling methods, large-scale computation, and putting it all together
Listed skills include High Performance Computing, Materials Science, Computational Chemistry, Science, and 17 others.
