Raymond A. Poirier, FCIC
Department of Chemistry
|"The purpose of computing is insight not numbers"|
Richard Hamming, 1962
Research Interests: Computational / Theoretical Chemistry Computational Science.
My research area is theoretical / computational physical organic chemistry and consists of the application of quantum mechanical methods to investigate reaction mechanisms along with the development of better programming tools and the creation of new algorithms. Quantum mechanical methods are used to study problems of widespread chemical interest.
The program development involves the writing of efficient, flexible, user- and programmer-friendly code. The long term aim is to write the "Next Generation" Quantum Chemistry Software", i.e., develop highly optimized algorithms, which take advantage of modern computational developments, such as vector and parallel processing as well as software developments. Our program MUNgauss is written in Fortran 90 and based on an Object-Based approach. This new approach provides a powerful computational tool that allows new algorithms to be developed easily and efficiently by not only the expert programmer but also by the general user.
See M.Sc. in Scientific Programming
Special interests include: gradient optimization techniques, AIM theory, analysis of the electron density and the molecular radial density and analysis of energy densities.