About the Splash Image

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The image presented here is of the molecule alanine. The geometry of the molecule was optimized using Gaussian98, after which a full population analysis was performed at the 6-31G** level of theory. The electron density for the whole molecule was calculated using an in-house program (Rhocalc04). Additionally, fuzzy electron density fragments were created based on some of the methods (MEDLA, ADMA) used by the research group. These electron density files were visualized using the powerful MOLCAD II module of the SYBYL molecular modelling package. This module allows for the mapping of an image upon a surface. In this case, the surfaces of the alanine molecule have been mapped with an image of the Memorial University of Newfoundland clock tower.

Reference for Gaussian 98

References for the 6-31G** basis set

References for MOLCAD II


This page was created by Peter Warburton. Please send comments to him at peterw@mun.ca.