Annual Reports in Computational Chemistry

Klappentext 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. Zusammenfassung Provides reviews of important topics in computational chemistry as applied to all chemical disciplines. This title covers topics such as quantum chemistry! molecular mechanics! force fields! chemical education! and applications in academic and industrial settings.

List 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
David A. Dixon, David Feller and Kirk A. Peterson


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


3. On The Orthogonality of Orbitals in Subsystem Kohn-Sham Density Functional Theory
Yuriy G. Khait and Mark R. Hoffmann
Section B: Biological Modeling (Section Editor: Nathan Baker)


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


5. A Review of Physics-Based Coarse-Grained Potentials for the Simulations of Protein Structure and Dynamics
Hujun Shen, Zhen Xia, Guohui Li and Pengyu Ren
Section C: Bioinformatics (Section Editor: Wei Wang)


6. Poisson-Boltzmann Implicit Solvation Models Qin Cai, Jun Wang, Meng-Juei Hsieh, Xiang Ye and Ray Luo

Product details

• Authors: Ralph A. Wheeler, Ralph A. (Department of Chemistry & Bioch Wheeler, WHEELER RALPH A
• Assisted by: Ralph A. Wheeler (Editor), Ralph A. (Department of Chemistry & Biochemistry Wheeler (Editor), Wheeler Ralph A. (Editor)
• Publisher: ELSEVIER SCIENCE BV
• Languages: English
• Product format: Paperback / Softback
• Released: 01.10.2012
• EAN: 9780444594402
• ISBN: 978-0-444-59440-2
• No. of pages: 208
• Series: Annual Reports in Computationa; Annual Reports in Computational Chemistry
• Subjects: Natural sciences, medicine, IT, technology > Chemistry > Theoretical chemistry; SCIENCE / Chemistry / Physical & Theoretical, SCIENCE / Physics / Mathematical & Computational, SCIENCE / Chemistry / Computational & Molecular Modeling, chemistry, Physical Chemistry