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Theoretical and Computational Research in the 21st Century (Paperback)
Loot Price: R2,584
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Theoretical and Computational Research in the 21st Century (Paperback)
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This book focuses mainly on the recent developments of all types of
theoretical, mathematical, and computational conceptions, as well
as modelling and simulation of specific research themes covering
all scientific and technical disciplines from chemistry, physics,
and engineering to biology and medicine. The book contains timely
reviews and research covering fundamental and applied research
aspects in all disciplines of natural sciences, including their
historical representations and philosophical perspectives. The book
discusses the fact that the largest and smallest values of the
fukui function and local softness do not necessarily correspond to
the softness and hardness regions of the molecules such as
porphyrins. The authors have adopted two popular calculation
procedures for this venture. One is the very old Huckel molecular
orbital calculation, and the other is one of best semi-empirical
AM-1 procedures for such systems. Our finding is that neither the
fukui functions nor the local softnesses can predict the preferred
donor sites of porphyrins toward metal ions.
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