New World of Quantum Chemistry

Proceedings of the Second International Congress of Quantum Chemistry Held at New Orleans, U.S.A., April 19-24, 1976

R. Parr (Hrsg.), A. Pullman (Hrsg.)

ca. 55,86
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Naturwissenschaften, Medizin, Informatik, Technik / Chemie


Bernard PULLMAN During a long period organic chemistry was one of the pre- ferred field of exploration for many quantum chemists. It still remains of major interest for a number of them, but altogether it seems as if the center of gravity of the quantum molecular theories became displaced towards different horizons. The dis- placement seems in fact to occur in two directions. On the one hand, we see a prominent development of very refined computations for relatively small and frequently inorganic molecular systems with the view of a better and better reproduction of their obser- vable properties and thus a better understanding of the fundamen- tal principles governing the electronic structure of molecules. On the other hand, there is a no less prominent development of frequently also no less refined computations towards the study of molecular systems which because of their dimensions or the com- plexity of the questions which they raise go beyond the usual treatment of organic molecules. These later studies involve in particular the penetration of quantum-mechanical concepts and me- thods into the realm of biochemistry, biophysics, and pharma~olo- gy. It so happens that because of the nature of the problems in- volved this penetration has taken up a double aspect.

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