Dettaglio del documento
Introduction to computational chemistry
Abstract
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods.
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Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics:Polarizable force fields
Tight-binding DFT
More extensive DFT functionals, excited states and time dependent molecular properties
Accelerated Molecular Dynamics methods
Tensor decomposition methods
Cluster analysis
Reduced scaling and reduced prefactor methods (Fonte: Editore)