Molecular Dynamics: From Classical to Quantum Methods (Google eBook)

Front Cover
Perla Balbuena, Jorge M. Seminario
Elsevier, Apr 22, 1999 - Science - 945 pages
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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.

  

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Contents

Chapter 1 Methods of incorporating quantum mechanical calculations into molecular dynamics simulations
1
Chapter 2 Classical molecular dynamics simulations with quantum degrees of freedom
31
Chapter 3 Spatial structure in molecular liquids
61
Chapter 4 Thermodynamic integration along coexistence lines
99
a survey
129
Chapter 6 Ab initio and DFT for the strength of classical molecular dynamics simulations
187
Chapter 7 Large scale parallel molecular dynamics simulations
231
Chapter 8 Combined MD simulationNMR relaxation studies of molecular motion and intermolecular interactions
281
Chapter 13 Stability and dynamics of ice and clathrate hydrate
533
Chapter 14 Molecular dynamics studies of physically adsorbed fluid
579
Chapter 15 Molecular dynamics of thin films under shear
629
Chapter 16 Molecular dynamics simulations of chemical reactions at liquid interfaces
661
methodological considerations and initial results
703
Chapter 18 Dynamic Monte Carlo simulations of oscillatory heterogeneous catalytic reactions
737
Chapter 19 Polymerization of rodlike molecules
785
Chapter 20 Potential energy and free energy surfaces of floppy systems Ab initio calculations and molecular dynamics simulations
829

Chapter 9 Transport properties of liquid crystals via molecular dynamics simulation
325
Chapter 10 Interaction potentials for small molecules
363
Chapter 11 Ab initio and molecular dynamics studies of cationwater interactions
431
Chapter 12 Interpretation of inelastic neutron scattering spectra for water ice by lattice and molecular dynamic simulations
471
Chapter 21 Ways and means to enhance the configurational sampling of small peptides in aqueous solution in molecular dynamics simulations
859
Chapter 22 Molecular dynamics of pectic substances
899
Index
933
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