| CINF | Wednesday, 16 March 2005 | ||
1:55 PM-5:00 PM Convention Center -- Room 33A, Oral | |||
Applications of Information Theory in Chemistry | |||
| Organizers: | Veerabahu Shanmugasundaram Gerald M Maggiora | ||
| 1:55 PM | Introductory Remarks | ||
| 2:00 PM | 102 | Information-theoretic approach to calculating molecular vibrational spectra Ralph A. Wheeler, Haitao Dong, Scott E. Boesch | |
| 2:30 PM | 103 | Applications of information theory in quantum chemistry: The electron density function Paul Geerlings, Greet Boon | |
| 3:00 PM | 104 | Indices of the neighborhood complexity of molecules Subhash C. Basak | |
| 3:30 PM | 105 | SHED: Molecular Shannon entropy descriptors from atom-centered feature distributions Jordi Mestres, Elisabet Gregori-Puigjané | |
| 4:00 PM | 106 | Relevance of feature selection for clustering molecules Joerg K. Wegner, Florian Sieker, Andreas Zell | |
| 4:30 PM | 101 | Making the most of what you have: an information-theoretical approach to the selection of diverse subsets of predetermined size from chemical libraries Melissa R. Landon, Scott E. Schaus | |
Symposium Grid -- Division of Chemical Information -- Session Listing
The 229th ACS National Meeting, in San Diego, CA, March 13-17, 2005