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Annual Reports in Computational Chemistry - 1st Edition - ISBN: 9780444626721, 9780444626684

Annual Reports in Computational Chemistry, Volume 9

1st Edition

Editor: Ralph Wheeler
Paperback ISBN: 9780444626721
eBook ISBN: 9780444626684
Imprint: Elsevier
Published Date: 28th September 2013
Page Count: 128
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Table of Contents

  • Contributors
  • Preface
  • Section A: Quantum Chemistry
    • Chapter One. Ligand Steric Descriptors
      • Abstract
      • 1 Introduction
      • 2 Cone Angles
      • 3 Solid Angles
      • 4 Conclusion
      • References
    • Chapter Two. Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters
      • Abstract
      • 1 Introduction and Overview
      • 2 Generalized Many-Body Expansion
      • 3 Symmetry-Adapted Perturbation Theory for Clusters
      • 4 XPol + SAPT with Empirical Dispersion
      • 5 Conclusions and Outlook
      • Acknowledgements
      • References
  • Section B: Bioinformatics
    • Chapter Three. Atomistic Modelling of Phosphopeptide Recognition for Modular Domains
      • Abstract
      • 1 Introduction
      • 2 Methods
      • 3 Examples of Modelling of Phosphopeptide and Modular Domain Binding
      • 4 Concluding Remarks
  • Acknowledgements
  • References
  • Index
  • Cumulative Index


Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

Key Features

  • Quantum chemistry
  • Molecular mechanics
  • Force fields
  • Chemical education and applications in academic and industrial settings


Researchers and students interested in computational chemistry


No. of pages:
© Elsevier 2013
28th September 2013
Paperback ISBN:
eBook ISBN:

Ratings and Reviews

About the Editor

Ralph Wheeler

Affiliations and Expertise

Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA