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Problem Solving in Computational Molecular Science - Molecules in Different Environments (Paperback, Softcover reprint of the original 1st ed. 1997)
Loot Price: R3,006
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Problem Solving in Computational Molecular Science - Molecules in Different Environments (Paperback, Softcover reprint of the original 1st ed. 1997)
Series: NATO Science Series C, 500
Expected to ship within 10 - 15 working days
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For all practical purposes the basic physical equations governing
the behaviour of a system at the molecular level can only be solved
approximately. The key issue in any reliable and accurate
computational study in molecular physics and quantum chemistry is
the adoption of a suitable model which contains the essential
physics and chemistry, is computationally tractable, and preferably
amenable to systematic refinement. The provision of advice on the
choice of an appropriate model for a specific problem has so far
received scant attention. This issue is becoming acute as standard'
software packages are becoming widely available and are being
increasingly heavily used in both the academic and industrial
sectors by researchers who have received no special training in the
theoretical physics and chemistry that underpins them. This volume
provides researchers whose background may not be in the
computational molecular sciences with the necessary background to
make intelligent use of the methods available by performing
reliable calculations of appropriate accuracy and making a
considered interpretation of the data so obtained.
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