SYMBOLIC COMPUTATION, SLATER ORBITALS AND NUCLEAR MAGNETIC RESONANCE

Michael P. Barnett

Most of my research over the past 60 years was prompted by the need to evaluate molecular integrals over Slater orbitals. The numerical and non-numerical software that I wrote for this purpose led me to several other fields of study. These, in turn, enhanced the capabilities of the software to deal with molecular integrals and with other chemical problems.

I am now interacting with the field of NMR via:

[1] Symbolic calculation software that I am writing for specific NMR applications.

[2] Symbolic and mixed numeric / symbolic software that I have been developing for the past 20 years to evaluate molecular integrals over Slater orbitals. These have strong advantages in determining electron densities near the nucleus, using density functional theory and other methods.

[3] The symbolic calculation infrastructure that supports [1], [2] and other applications of the methods and packages that I have developed for this work.

[4] Surveys and bibliographies of the literature on applications of symbolic calculation systems, such as Mathematica and Maple, to NMR and to other areas of the chemical and life sciences.

For convenience:

[5] The consolidated list of recent publications and interests provides links to calculations of atomic structure, to methods for post-processing the output of large scale scientific computation packages, and to other topics.

Enquiries should be addressed to michaelb@princeton.edu .

Updated Agust 12, 2009.

* Visiting Research Collaborator, L. C. Allen group, Department of Chemistry, Princeton University, Princeton, NJ 08544-1009 (1991-2002) and
Professor Emeritus of Computer and Information Science, Brooklyn College of the City University of New York, Brooklyn, NY 11210-1229.

Last updated 8/12/09.