Molecular Dynamics Vol.7 From Classical
β Balbuena P., Seminario J.M. (eds.)
π Library
π
1999
π Elsevier
π English
β¦ LIBER β¦
π
Modular Dynamics: From Classical to Quantum Methods
β Scribed by Perla B. Balbuena and Jorge M. Seminario (Eds.)
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Leaves
- 971
- Series
- Theoretical and Computational Chemistry 7
- Edition
- 1
- Category
- Library
β¬ Acquire This Volume
No coin nor oath required. For personal study only.
β¦ Synopsis
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:
β’ Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD
β’ Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers
β’ 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.
β¦ Table of Contents
Content:
Preface
Pages v-vii
Perla B. Balbuena, Jorge M. Seminario
Chapter 1 Methods of incorporating quantum mechanical calculations into molecular dynamics simulations Original Research Article
Pages 1-29
Aatto Laaksonen, Yaoquan Tu
Chapter 2 Classical molecular dynamics simulations with quantum degrees of freedom Original Research Article
Pages 31-60
J. Brickmann, U. Schmitt
Chapter 3 Spatial structure in molecular liquids Original Research Article
Pages 61-97
Peter G. Kusalik, Aatto Laaksonen, Igor M. Svishchev
Chapter 4 Thermodynamic integration along coexistence lines Original Research Article
Pages 99-127
David A. Kofke, Jeffrey A. Henning
Chapter 5 Energy minimization by smoothing techniques: a survey Original Research Article
Pages 129-185
S. Schelstraete, W. Schepens, H. Verschelde
Chapter 6 Ab initio and DFT for the strength of classical molecular dynamics Original Research Article
Pages 187-229
Jorge M. Seminario
Chapter 7 Large scale parallel molecular dynamics simulations Original Research Article
Pages 231-280
Fredrik Hedman, Aatto Laaksonen
Chapter 8 Combined MD simulation-NMR relaxation studies of molecular motion and intermolecular interactions Original Research Article
Pages 281-324
Michael Odelius, Aatto Laaksonen
Chapter 9 Transport properties of liquid crystals via molecular dynamics simulation Original Research Article
Pages 325-361
Sten Sarman
Chapter 10 Interaction potentials for small molecules Original Research Article
Pages 363-429
F.M. Floris, A. Tani
Chapter 11 Ab initio and molecular dynamics studies of cationβwater interactions Original Research Article
Pages 431-469
P.B. Balbuena, L. Wang, T. Li, P.A. Derosa
Chapter 12 Interpretation of inelastic neutron scattering spectra for water ice by lattice and molecular dynamic simulations Original Research Article
Pages 471-532
Jichen Li, John Tomkinson
Chapter 13 Stability and dynamics of ice and clathrate hydrate Original Research Article
Pages 533-578
Hideki Tanaka
Chapter 14 Molecular dynamics studies of physically adsorbed fluids Original Research Article
Pages 579-628
William Steele
Chapter 15 Molecular dynamics of thin films under shear Original Research Article
Pages 629-659
Shaoyi Jiang, James F. Belak
Chapter 16 Molecular dynamics simulations of chemical reactions at liquid interfaces Original Research Article
Pages 661-701
Ilan Benjamin
Chapter 17 Molecular dynamics simulation of copper using CHARMM: methodological considerations and initial results Original Research Article
Pages 703-736
Howard E. Alper, Peter Politzer
Chapter 18 Dynamic Monte Carlo simulations of oscillatory heterogeneous catalytic reactions Original Research Article
Pages 737-784
R.J. Gelten, R.A. van Santen, A.P.J. Jansen
Chapter 19 Polymerization of rodlike molecules Original Research Article
Pages 785-828
D.V. Khakhar
Chapter 20 Potential energy and free energy surfaces of floppy systems. Ab initio calculations and molecular dynamics simulations Original Research Article
Pages 829-857
Pavel Hobza
Chapter 21 Ways and means to enhance the configurational sampling of small peptides in aqueous solution in molecular dynamics simulations Original Research Article
Pages 859-898
Frederico Nardi, Rebecca C. Wade
Chapter 22 Molecular dynamics of pectic substances Original Research Article
Pages 899-932
B. Manunza, S. Deiana, C. Gessa
Index
Pages 933-946
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