We were recently asked to write a review article of our path-integral Monte Carlo methods. The review was published in a special issue of Advances in Chemical Physics , which focused on molecular Monte Carlo methods, in 1999. We are benchmarking which quantum-mechanical methods are reliable for these compounds, and are extremely close to completing our first publication. Jump-walking Monte Carlo, a technique invented by Frantz, Freeman and Doll, is a powerful new method for conformational sampling which overcomes the problem of quasiergodicity inherent in ordinary Monte Carlo and molecular dynamics calculations. The method can be used for conformation searching as well as for classical thermodynamic computations.
Current work is focused on optimizing and testing the code.
This project is a collaboration with Prof. David Freeman, Department of Chemistry, University of Rhode Island . We are currently working on the cation clusters. In addition to our studies of ammonium chloride and bismuth clusters, we have also studied the structural properties of clusters of water and rare gases . This is one of the catalysts that have been employed in the synthetic work. We are focusing on mechanistic issues for a variety of routes to the asymmetric epoxidation of chalcones and other substrates, using molecular docking and optimization software.