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, isomerism in polyoxometalate chemistry, modelling molecular magnets, molecular modelling of cyclodextrin inclusion complexes and graphene nanoribbons heterojunctions.
Table des matières
Accelerated discovery of new molecules for excitonic solar cells via machine learning and virtual screening;
Computational modelling of isomeric polyoxometalates;
Molecular modeling of cyclodextrin inclusion complexes;
Heterojunctions of armchair graphene nanoribbons;
Proton transport and the topology of hydrogen bond networks: The case of phosphoric acid and water systems;
From global to local – hybrid density functionals for weak and strong correlation
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