Raymond A. Poirier

FCIC, Professor Emeritus

Office: None
Phone: Please contact me by email
Email: rpoirier@mun.ca 
Post: Department of Chemistry
Memorial University of Newfoundland
St. John's, NL A1B 3X7 CANADA

"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.

Software design

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 Computing


Methodological developments

Special interests include: gradient optimization techniques, AIM theory, analysis of the electron density and the molecular radial density and analysis of  energy densities.