Annual Reports in Computational Chemistry

Edited by

  • Ralph Wheeler, Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA

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.
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Researchers and students interested in computational chemistry


Book information

  • Published: October 2012
  • Imprint: ELSEVIER
  • ISBN: 978-0-444-59440-2

Table of Contents

Section A: Quantum Chemistry (Section Editor: Gregory S. Tschumper)

  1. A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table
  2. David A. Dixon, David Feller and Kirk A. Peterson

  3. Ab Initio Composite Approaches: Potential Energy Surfaces and Excited Electronic States
  4. Wanyi Jiang and Angela K. Wilson

  5. On The Orthogonality of Orbitals in Subsystem Kohn-Sham Density Functional Theory
  6. Yuriy G. Khait and Mark R. Hoffmann

    Section B: Biological Modeling (Section Editor: Nathan Baker)

  7. Structural Models and Molecular Thermodynamics of Hydration of Ions and Small Molecules
  8. David M. Rogers, Dian Jiao, Lawrence R. Pratt and Susan B. Rempe

  9. A Review of Physics-Based Coarse-Grained Potentials for the Simulations of Protein Structure and Dynamics
  10. Hujun Shen, Zhen Xia, Guohui Li and Pengyu Ren

    Section C: Bioinformatics (Section Editor: Wei Wang)

  11. Poisson-Boltzmann Implicit Solvation Models

    Qin Cai, Jun Wang, Meng-Juei Hsieh, Xiang Ye and Ray Luo