Molecular dynamics : from classical to quantum methods /

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...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Balbuena, Perla B., Seminario, J. M.
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam ; New York : Elsevier, 1999.
Edición:1st ed.
Colección:Theoretical and computational chemistry ; 7.
Temas:
Molecular dynamics.
Chemistry.
Chemistry
Molecular Biology
Molecular Dynamics Simulation
Dynamique mol�eculaire.
Chimie.
chemistry.
SCIENCE > Chemistry > Physical & Theoretical.
Molekulardynamik
Acceso en línea:Texto completo
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Tabla de Contenidos:
  • Methods of incorporating quantum mechanical calculations into molecular dynamics simulations / Aatto Laaksonen and Yaoquan Tu
  • Classical molecular dynamics simulations with quantum degrees of freedom / J. Brickmann and U. Schmitt
  • Spatial structure in molecular liquids / Peter G. Kusalik, Aatto Laaksonen and Igor M. Svishchev
  • Thermodynamic integration along coexistence lines / David A. Kofke and Jeffrey A. Henning
  • Energy minimization by smoothing techniques : a survey / S. Schelstraete, W. Schepens and H. Verschelde
  • Ab initio and DFT for the strength of classical molecular dynamics / Jorge M. Seminario
  • Large scale parallel molecular dynamics simulations / Fredrik Hedman and Aatto Laaksonen
  • Combined MD simulation-NMR relaxation studies of molecular motion and intermolecular interactions / Michael Odelius and Aatto Laaksonen
  • Transport properties of liquid crystals via molecular dynamics simulation / Sten Sarman
  • Interaction potentials for small molecules / F.M. Floris and A. Tani
  • Ab initio and molecular dynamics studies of cation-water interactions / P.B. Balbuena, L. Wang, T. Li and P.A. Derosa
  • Interpretation of inelastic neutron scattering spectra for water ice by lattice and molecular dynamic simulations / Jichen Li and John Tomkinson
  • Stability and dynamics of ice and clathrate hydrate / Hideki Tanaka
  • Molecular dynamics studies of physically adsorbed fluids / William Steele
  • Molecular dynamics of thin films under shear / Shaoyi Jiang and James F. Belak
  • Molecular dynamics simulations of chemical reactions at liquid interfaces / Ilan Benjamin
  • Molecular dynamics simulation of copper using CHARMM : methodological considerations and initial results / Howard E. Alper and Peter Politzer
  • Dynamic Monte Carlo simulations of oscillatory heterogeneous catalytic reactions / R.J. Gelten, R.A. van Santen and A.P.J. Jansen
  • Polymerization of rodlike molecules / D.V. Khakhar
  • Potential energy and free energy surfaces of floppy systems : ab initio calculations and molecular dynamics simulations / Pavel Hobza
  • Ways and means to enhance the configurational sampling of small peptides in aqueous solution in molecular dynamics simulations / Frederico Nardi and Rebecca C. Wade
  • Molecular dynamics of pectic substances / B. Manunza, S. Deiana and C. Gessa.

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