Tuesday, 24 May 2005

This presentation is part of: Electronic Structure Posters

Computational Machinery of Nuclear Shielding

Keith W. Wiitala, University of Minnesota, Minneapolis, MN

The quantum mechanic calculation of nuclear shieldings for molecules are presented in the context of Density Functional Theory (DFT). The mathematical constructs of the Ramsey formulation are succinctly reviewed allowing for appreciation of recent efforts to improve the accuracy of DFT methodology. Additionally, a historical perspective and review of relevant literature is made.

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