NIST Sigma Xi Colloquium Series

Thursday, March 2, 2000
10:30 -11:30 am
Green Auditorium

Karl Irikura
The 1998 Sigma Xi Young Scientist Award Winner
Physical and Chemical Properties Division

Computational chemistry: not theory, not experiment. Is it science?

Throughout the R&D community, modeling and simulation are increasingly attractive economically, and are correspondingly important. This has been especially evident in chemistry, where it has become unusual to find purely experimental papers in many of the pedigreed journals. A new type of scientist has emerged, who neither develops new theories of nature nor observes natural phenomena: the computational scientist. I will present some personal opinions about the apparent trichotomy of theory, experiment, and computation, and of the evolution of their relationship. The maturing role of computational chemistry will be illustrated using three recent technical projects in the areas of molecular spectroscopy, physical chemistry, and organic chemistry.