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Quantum Chemistry - Molecules for Innovations

Dodał: latyczak 27 Marzec 2012 22:58


Quantum Chemistry - Molecules for Innovations

Quantum Chemistry - Molecules for Innovations

Quantum Chemistry - Molecules for Innovations
Quantum Chemistry - Molecules for Innovations ed. by Tomofumi Tada
In Te O | 2012 | ISBN: 9535103721, 9789535103721 | 210 pages | PDF | 10 MB

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



Quantum Chemistry - Molecules for Innovations
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