InTeO
2012
ISBN: 9535103725 9789535103721
210 pages
PDF

This book is devoted for the theoretical foundations and innovative applications in quantum chemistry - an important theory for the understanding of molecular properties such as stability, reactivity, and applicability for devices.

Contents
Preface
Part 1 Theories in Quantum Chemistry
Chapter 1 Numerical Solution of Linear Ordinary Differential Equations in Quantum Chemistry by Spectral Method
Chapter 2 Composite Method Employing Pseudopotential at CCSD(T) Level
Part 2 Electronic Structures and Molecular Properties
Chapter 3 Quantum Chemical Calculations for some Isatin Thiosemicarbazones
Chapter 4 Elementary Molecular Mechanisms of the Spontaneous Point Mutations in DNA: A Novel Quantum-Chemical Insight into the Classical Understanding
Chapter 5 Quantum Chemistry and Che mo metrics Applied to Conformational Analysis
Part 3 Molecules to Nanodevices
Chapter 6 Quantum Transport and Quantum Information Processing in Single Molecular Junctions
Chapter 7 Charge Carrier Mobility in Phthalocyanines: Experiment and Quantum Chemical Calculations
Chapter 8 Theoretical Study for High Energy Density Compounds from Cvclophosphazene

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