NIST logo

Bookmark and Share

Predicting Qualitative Chemistry Using Quantum Chemical Isopotential Searching

Karl K. Irikura and Russell D. Johnson III          Research Opportunity Number 50.63.21.B4791

Isopotential searching (IPS) is a strategy for discovering unexpected chemical reactions, given a reasonably accurate potential energy function for the molecular system of interest. First-generation algorithms are good enough to provide useful results, especially in situations where human "chemical intuition" is weak. Better results will be obtained through improved algorithms and software.