Modeling of Molecular Properties.

Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to larg...

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Bibliographic Details
Main Author: Comba, Peter
Format: eBook
Language:English
Published: Weinheim : John Wiley & Sons, 2011.
Edition:2nd ed.
Subjects:
Online Access:Click for online access
Description
Summary:Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28.
Item Description:Chapter 10: Density Functional Theory for Transition Metal Chemistry: The Case of a Water-Splitting Ruthenium Cluster.
Physical Description:1 online resource (994 pages)
ISBN:9783527636426
3527636420