Molecular Dynamics ：From Classical to Quantum Methods ( Volume 7 )

Publication subTitle ：From Classical to Quantum Methods

Publication series ：Volume 7

Author： Balbuena Perla;Seminario Jorge M.

Publisher： Elsevier Science‎

Publication year： 1999

E-ISBN: 9780080536842

P-ISBN(Paperback): 9780444829108

P-ISBN(Hardback): 9780444829108

Subject： O64 (physical chemistry) and theoretical chemistry, chemical physics

Language： ENG

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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.

Chapter

Front Cover

pp.： 1 – 4

Molecular Dynamics: From Classical to Quantum Methods

pp.： 4 – 5

pp.： 5 – 10

TABLE OF CONTENTS

pp.： 10 – 26

Chapter 1. Methods of incorporating quantum mechanical calculations into molecular dynamics simulations

pp.： 26 – 56

Chapter 2. Classical molecular dynamics simulations with quantum degrees of freedom

pp.： 56 – 86

Chapter 3. Spatial structure in molecular liquids

pp.： 86 – 124

Chapter 4. Thermodynamic integration along coexistence lines

pp.： 124 – 154

Chapter 5. Energy minimization by smoothing techniques: a survey

pp.： 154 – 212

Chapter 6. Ab initio and DFT for the strength of classical molecular dynamics simulations

pp.： 212 – 256

Chapter 7. Large scale parallel molecular dynamics simulations

pp.： 256 – 306

Chapter 8. Combined MD simulation-NMR relaxation studies of molecular motion and intermolecular interactions

pp.： 306 – 350

Chapter 9. Transport properties of liquid crystals via molecular dynamics simulation

pp.： 350 – 388

Chapter 10. Interaction potentials for small molecules

pp.： 388 – 456

Chapter 11. Ab initio and molecular dynamics studies of cation–water interactions

pp.： 456 – 496

Chapter 12. Interpretation of inelastic neutron scattering spectra for water ice by lattice and molecular dynamic simulations

pp.： 496 – 558

Chapter 13. Stability and dynamics of ice and clathrate hydrate

pp.： 558 – 604

Chapter 14. Molecular dynamics studies of physically adsorbed fluid

pp.： 604 – 654

Chapter 15. Molecular dynamics of thin films under shear

pp.： 654 – 686

Chapter 16. Molecular dynamics simulations of chemical reactions at liquid interfaces

pp.： 686 – 728

Chapter 17. Molecular dynamics simulation of copper using CHARMM: methodological considerations and initial results

pp.： 728 – 762

Chapter 18. Dynamic Monte Carlo simulations of oscillatory heterogeneous catalytic reactions

pp.： 762 – 810

Chapter 19. Polymerization of rodlike molecules

pp.： 810 – 854

Chapter 20. Potential energy and free energy surfaces of floppy systems. Ab initio calculations and molecular dynamics simulations

pp.： 854 – 884

Chapter 21. Ways and means to enhance the configurational sampling of small peptides in aqueous solution in molecular dynamics simulations

pp.： 884 – 924

Chapter 22. Molecular dynamics of pectic substances

pp.： 924 – 958

Index

pp.： 958 – 972

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