## Neutrons and Numerical Methods - N2M: Grenoble, France 9-12 December 1998M.R. Johnson, G.J. Kearly, H.G. Büttner The proceedings of the Workshop on Neutrons and Numerical Methods brings together recent research which combines neutron scattering experiments and numerical modeling of interatomic forces. Since the neutron probes directly the neutron motion, a quantitative comparison of the experimental and numerical results is made. These numerical simulations give a much deeper insight into the structure and dynamics being studied. Furthermore, neutron data constitute a rigorous test of the ever-increasing number of numerical methods available, many of which are presented here. The data enable the simulation method best suited to the system under study to be selected. |

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### Contents

The Development of RMC Methods for Modelling Structural Disorder | 19 |

Modelling the Thermal Expansion of Zeolites | 28 |

Multiple Scattering Effects in Deep Inelastic Neutron Scattering | 37 |

New Procedure for Multiple Scattering Correction | 47 |

Structure of MultiComponent Glasses Using Diffraction Techniques | 57 |

Microscopic Structure of Amorphous Carbon TightBinding | 64 |

MonteCarlo Sorption and Neutron Diffraction Study of the Filling | 70 |

Neutron Scattering Studies of the Structure and Dynamics of lnterlayer | 78 |

Results from Molecular Dynamics | 136 |

Molecular Dynamics Simulation of Inelastic Neutron Scattering Spectra | 142 |

Simulation of Inelastic Neutron Scattering Spectra for Water Ice | 155 |

EXAIS Calculations Using DebyeWaller Factors Deduced | 167 |

Search for a Reliable Nucleic Acid Force Field Using Neutron | 179 |

Low Frequency Internal Vibrations of Norbornane and its Derivatives | 187 |

Molecular Dynamics Simulation of Inelastic Neutron Scattering | 195 |

On the Origin of the Distribution of Potential Barriers | 201 |

Neutron Diffraction Data Versus | 83 |

Molecular Modelling of Organic Superconducting Salts | 96 |

Simulations of Hydrogen Bonds in Crystals and Their Comparison | 112 |

Calculation of Phonon Dispersion Curves by the Direct Method | 121 |

Phonons in Chalcopyrite Compounds | 127 |

RotationPrecesslon and RotorRotor Coupling in 4MethylPyridine | 212 |

Conference Programme | 223 |

AuthorIndex | 237 |

Copyright | |