Description

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area.

Key Features

* Publishes articles, invited reviews and proceedings of major international conferences and workshops
* Written by leading international researchers in quantum and theoretical chemistry
* Highlights important interdisciplinary developments

Readership

Quantum chemists, physical chemists, physicists

Table of Contents

  • Series Page
  • Preface
  • Contributors
  • Chapter 1 Recent Advances in the Coupled-Cluster Analytical Derivatives Theory for Molecules in Solution Described With the Polarizable Continuum Model (PCM)
    • 1 Introduction
    • 2 The PCM Method: The Hamiltonian and the Basic Energy Functional
    • 3 The PCM Coupled-Cluster Equations
    • 4 The PCM-CC Analytical Derivatives
    • 5 The PCM Equation-of-Motion Coupled-Cluster Theory for Excited States
    • 6 PCM-EOM-CC Analytical Gradients
    • 7 The PCM Excitation Energies from the Coupled-Cluster Linear Response Functions
    • 8 The PCM-LR-CC Analytical Gradients
    • 9 Conclusions
  • Chapter 2 Quantum Chemistry in Functional Inorganic Materials
    • 1 Introduction
    • 2 Theoretical Background
    • 3 Magnetism
    • 4 Onishi Chemical Bonding Rule
    • 5 Lithium Ion Conduction
    • 6 Oxide Ion Conduction
    • 7 Proton Conduction
    • 8 Bandgap Change
    • 9 Conclusion
  • Chapter 3 Quantum Chemical-QSPR Estimation of the Acidities and Basicities of Organic Compounds
    • 1 Introduction
    • 2 General Concepts of the Approach
    • 3 Hammett and Taft Constants
    • 4 Commercial Packages
    • 5 Quantum Chemical Descriptors
    • 6 Alternative Methods
    • 7 Applications to Common Classes of Compounds
    • 8 pKas in Nonaqueous Solvents
    • 9 Conclusions
  • Chapter 4 Energy Landscapes in Boron Chemistry: Bottom-Top Approach Toward Design of Novel Molecular Architectures
    • 1 Introduction
    • 2 Monomers
    • 3 Dimers
    • 4 Trimers and Tetramers
    • 5 Addition of Metals in 1D Chains
    • 6 Conclusions
  • Chapter 5 Electronic and Spin Structures of the CaMn4O5(H2O)4 Cluster in OEC of PSII Refined to 1.9   Å X-ray Resolution
    • 1 Introd

Details

No. of pages:
280
Language:
English
Copyright:
© 2012
Published:
Imprint:
Academic Press
Print ISBN:
9780123964984
Electronic ISBN:
9780123965448