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Applied Quantum Chemistry

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Cover of 'Applied Quantum Chemistry'

Table of Contents

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    Book Overview
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    Chapter 1 Reminiscences — My Forty Years’ Study of Chemical Reaction
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    Chapter 2 Intuition and Quantum Chemistry
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    Chapter 3 Potential Energy Surface and the Rates of the Reaction OH + OH → H 2 O + O
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    Chapter 4 An Aspect of Electron Delocalization in Chemical Reactions
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    Chapter 5 Reaction Topology
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    Chapter 6 Molecular Conformation and Potential Energy Surface Topology
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    Chapter 7 Quantum Chemical Studies on Reaction Mechanism and Reaction Path
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    Chapter 8 Multi-References Cluster Expansion Theory and an Interaction of Hydrogen Molecule with Palladium
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    Chapter 9 Very Accurate Coupled Cluster Calculations for Diatomic Systems with Numerical Orbitals
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    Chapter 10 Well-Tempered Gaussian Basis Sets in SCF and MC SCF Calculations on N 2 and P 2
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    Chapter 11 Ab-Initio Molecular Orbital Studies of Structure and Reactivity of Transition Metal-OXO Compounds
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    Chapter 12 Applications of the LCGTO Local Spin Density Method
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    Chapter 13 The Structural Rule of Mo-Fe-S Cluster Compounds
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    Chapter 14 The Protonic Counterpart of Electronegativity and its Relationship to Electronic and Protonic Hardness
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    Chapter 15 Bonding and Reactivity of Tungstenacyclobutadiene Complexes
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    Chapter 16 The Reaction Path of HNO ( 1 A″) Formation from H and NO
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    Chapter 17 Structures, Stability, and Reactivity of Doubly Bonded Compounds Containing Silicon or Germanium
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    Chapter 18 Binary SN Ring Systems and Related Heterocyclothiazenes
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    Chapter 19 On the Uranium-To-Carbon Bonds in Cp 3 UL Complexes
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    Chapter 20 Proton Affinity of Germane (GeH 4 ): The Chemical Bond of its Protonated Species (GeH 5 + )
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    Chapter 21 Chemical Bonding and the Nature of Glass Structure
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    Chapter 22 Theoretical Study of the Conformational Properties and Torsional Potential Functions of Polyalkylmethacrylate Polymers
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    Chapter 23 A Theoretical Study of Short S⋯O “Non-Bonded” Interactions
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    Chapter 24 Quantum Chemical Interpretation of Oxidation Number with Ab Initio Molecular Orbital Wavefunctions
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    Chapter 25 Charge Distributions and Chemical Effects. XLI. Alkane Atomic Charges in Energy Calculations.
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    Chapter 26 Theoretical Investigations of the Ammonium Radicals NH4, ND4 and NT4: Ground State Stability and Rydberg Transitions
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    Chapter 27 An ab initio calculation of vibrational states of the H 3 O + ion
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    Chapter 28 Vibrational Frequencies of Small Metal Clusters. The Beryllium Tetramer
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Title
Applied Quantum Chemistry
Published by
Springer Netherlands, December 2012
DOI 10.1007/978-94-009-4746-7
ISBNs
978-9-40-108609-7, 978-9-40-094746-7
Editors

Smith, Vedene H., Schaefer, Henry F., Morokuma, Keiji

Twitter Demographics

The data shown below were collected from the profile of 1 tweeter who shared this research output. Click here to find out more about how the information was compiled.

Mendeley readers

The data shown below were compiled from readership statistics for 21 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 21 100%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 1 5%
Unknown 20 95%
Readers by discipline Count As %
Chemistry 1 5%
Unknown 20 95%