Chemical modelling covers a wide range of disciplines and this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, boron clusters, molecular modeling of inclusion complexes, modelling of circular dichroism for DNA and proteins, and the interface effect of nanocomposites as electrode materials for Li/Na ion batteries.
Spis treści
Modeling Nanoparticle Aggregation; Paths of Chemical Reactions and their Networks: From Geometry Optimization to Automated Search and Systematic Analysis; Charge Transport through Nanocontacts; Activation of Small Molecules by Transition-metal Complexes; Modeling Electronic Excitations/Formation of Trap States in Semiconducting Nanocrystals
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