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| MOLECULAR DYNAMICS, 7
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From Classical to Quantum Methods
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Edited By
Perla Balbuena, Department of Chemical Engineering, Texas A&M University, College Station, TAMU 3122, TX, USA
Jorge Seminario, Department of Chemical Engineering, Texas A&M University, College Station, TAMU 3122, TX, USA
Included in series
Theoretical and Computational Chemistry, 7
Description
The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science
and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics,
and molecular dynamics (MD).
Features of this book:
• Presents advances in methodologies, introduces quantum
methods and lists new techniques for classical MD
• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates,
liquid crystals, polymers
• Provides chemical reactions, interfaces, catalysis, surface phenomena and solids
Although the book
is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods
and techniques, followed by several important applications.
Contents
1. Methods of incorporating quantum mechanical calculations into molecular dynamics stimulations (A. Laaksonen, Y. Tu). 2. Classical molecular
dynamics simulations with quantum degrees of freedom (J. Brickmann, U. Schmitt). 3. Spatial structure in molecular liquids (P.G. Kusalik,
A. Laaksonen, I.M. Svishchev). 4. Thermodynamic integration along coexistence lines (D.A. Kofke, J.A. Henning). 5. Energy minimization
by smoothing techniques: A survey (S. Schelstraete, W. Schepens, H. Verschelde). 6. Ab initio and DFT for the strength of classical
molecular dynamics simulations (J.M. Seminario). 7. Large scale parallel molecular dynamics simulations (F. Hedman, A. Laaksonen). 8.
Combined MD simulation-NMR relaxation studies of molecular motion and intermolecular interactions (M. Odelius, A. Laaksonen). 9. Transport
properties of liquid crystals via molecular dynamics simulation (S. Sarman). 10. Interaction potentials for small molecules (F.M. Floris,
A. Tani). 11. Ab initio and molecular dynamics studies of cation-water interactions (P.B. Balbuena et al.). 12. Interpretation
of inelastic neutron scattering spectra for water ice by lattice and molecular dynamic simulations (J. Li, J. Tomkinson). 13. Stability
and dynamics of ice and clathrate hydrate (H. Tanaka). 14. Molecular dynamics studies of physically adsorbed fluid (W. Steele). 15. Molecular
dynamics of thin films under shear (S. Jiang, J.F. Belak). 16. Molecular dynamics simulations of chemical reactions at liquid interfaces
(I. Benjamin). 17. Molecular dynamics simulation of copper using CHARMM: Methodological considerations and initial results (H.E. Alper,
P. Politzer). 18. Dynamic Monte Carlo simulations of oscillatory heterogeneous catalytic reactions (R.J. Gelten, R.A. van Santen, A.P.J.
Jansen). 19. Polymerization of rodlike molecules (D.V. Khakhar). 20. Potential energy and free energy surfaces of floppy systems. Ab
initio calculations and molecular dynamics simulations (P. Hobza). 21. Ways and means to enhance the configurational sampling of
small peptides in aqueous solution in molecular dynamics simulations (F. Nardi, R.C. Wade). 22. Molecular dynamics of pectic substances
(B. Manunza, S. Deiana, C. Gessa). Index.
| Bibliographic details |
Hardbound, 0 pages, publication date: APR-1999
ISBN-13: 978-0-444-82910-8
ISBN-10: 0-444-82910-5
Imprint: ELSEVIER
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EUR 369.95
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Last update: 4 Sep 2009
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