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Progress toward attaining an accurate solution of the Schr”dinger equation has occurred in spurts, with fully convergent solutions of a number of systems having appeared recently. One approach that has made this achievement possible is described: the use of the generalized Newton variational principle in which the reactive amplitude density is expanded variationally in a basis set of integral functions. D.G. Truhlar, D.W. Schwenke, D.J. Kouri, "Quantum dynamics of chemical reactions by c

Marye Anne Fox
Dec 9, 1990
Progress toward attaining an accurate solution of the Schr”dinger equation has occurred in spurts, with fully convergent solutions of a number of systems having appeared recently. One approach that has made this achievement possible is described: the use of the generalized Newton variational principle in which the reactive amplitude density is expanded variationally in a basis set of integral functions.

D.G. Truhlar, D.W. Schwenke, D.J. Kouri, "Quantum dynamics of chemical reactions by converged algebraic variational calculations," Journal of Physical Chemistry, 94, 7346-52, 20 September 1990. (University of Minnesota, Minneapolis; NASA, Moffett Field, Calif.; University of Houston)

Recent progress in molecular biology and in high-field pulse-programmed nuclear magnetic resonance spectroscopy have allowed accelerated progress in mapping the biosynthesis of important biologically active molecules. A summary describes how these tools have provided recent insight into the routes nature uses to assemble B12 and its coenzymes.

A.I. Scott, "Mechanistic and evolutionary aspects of...

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