Monday, June 30, 2008: 1:30 PM-3:50 PM
Valcour Room (Sheraton Burlington Hotel and Conference Center)
Computers in Chemistry
Computational chemistry is a branch of chemistry that uses computers to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. While its results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
Presider:	Lisa M. Balbes
Organizer:	Fiona Case
1:30 PM	176		Importance of Vibrational Zero-Point Energy to Relative Polymorph Energies for Hydrogen Bonded Species Bruce Hudson, Sharon A. Rivera, Damian G. Allis
1:50 PM	178		Docking Studies of Dipeptides to Metabotropic Glutamate Receptors Sunanda Sukumar, Benjamin Woo, N. Sukumar, Arshad S. Kokardekar, Judith Klein-Seetharaman, Kalyan C. Tirupula
2:10 PM	177		Computation of Deuterium Isotope Effects on Proton Chemical Shift for Hydrocarbons Bruce Hudson, Damian G Allis, John Baldwin, Shelly James, Katherine Morgera, Daniel O'Leary
2:30 PM	179		Structures and Thermochemical Properties of Methyl Sulfinic Acid and Methyl Sulfinic Methyl Ester and Radicals Joseph W. Bozzelli, Anjani Gunturu
2:50 PM	180		Enthalpy, Entropy, Heat Capacities, Internal Rotor Potentials and Bond Energies of Nitroalkanes and Alkyl Nitrites and Their Radicals Yui Snitsiriwat, Suarwee, Rubik Asatryan, Joseph W. Bozzelli
3:10 PM	175		Constructive Enumeration and Encoding of An Alkane-Series Dictionary Ordered by Side-Chain Complexity J. Scott Davidson
3:30 PM	104		Excel Add-Ins for College and Industry Robert de Levie

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