Research

Note about links to papers

Submitted by Anonymous on 21 January, 2008 - 09:29.
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The links to papers below connect you to a DOI reference, which will in turn link to the abstract for each article. If you are browsing from an institution which allows electronic access to the article, you can access the PDF directly. If you're interested in the research described, but can't access the articles, please contact the principle investigator for the project who will be happy to provide you with more information.

Semiclassical Dynamics of Constrained Systems

Submitted by Anonymous on 21 January, 2008 - 09:26.
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Under the direction of William H. Miller at The University of California, Berkeley, I worked on applying the semiclassical initial value representation [1] to systems with arbitrary holonomic constraints.

The semiclassical initial value representation (SC-IVR) was originally developed by W.H. Miller in the early 1970s. As computers have improved, it has re-emerged as a practical method to include approximate quantum effects in a wide range of dynamical molecular properties. P.-N. Roy has recently explored the idea of adding constraints to the SC-IVR [2], and I've been working on possible improvements to the framework he developed.

Modeling the potential energy surface of H2-benzene

Submitted by Anonymous on 21 January, 2008 - 09:16.
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Under the direction of Prof. Clifford E. Dykstra of Indiana University-Purdue University Indianapolis, I used the Molecular Mechanics for Clusters [1] scheme to develop an approximate version of the H2-benzene ab initio potential energy surface. Using previously developed parameters for the H2-H2 interaction, [2] I was able to show that our model represented clusters of H2 around a benzene with good accuracy.

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