Neutron Scattering Data Analysis 1990, Proceedings of the Conference on Neutron Scattering, 14-16 March 1990, Rutherford Appleton Laboratory, UKM. W. Johnson |
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Page 35
... molecular dynamics ) and simulated annealing is thereby still open ( for a discussion of the combined use of molecular dynamics and simulated annealing , see for instance R. Car & M. Parrinello , Phys . Rev. Lett . 55 , 2471 ( 1985 ) ...
... molecular dynamics ) and simulated annealing is thereby still open ( for a discussion of the combined use of molecular dynamics and simulated annealing , see for instance R. Car & M. Parrinello , Phys . Rev. Lett . 55 , 2471 ( 1985 ) ...
Page 36
... molecular dynamics J. Appl . Cryst . 22 , 1-8 ( 1989 ) 6.3 Molecular conformation of molecular clusters Molecular conformation of atomic clusters held together by two - body forces is usually obtained theoretically by energy ...
... molecular dynamics J. Appl . Cryst . 22 , 1-8 ( 1989 ) 6.3 Molecular conformation of molecular clusters Molecular conformation of atomic clusters held together by two - body forces is usually obtained theoretically by energy ...
Page 282
M. W. Johnson. molecular conformation , 36 molecular dynamics , 165 molecular modes , 245 molecular structure determination , 23 Monte Carlo ( MC ) , 24 , 58 , 265 morphology , 118 multilayer optics , 213 multiple scattering , 198 MXD ...
M. W. Johnson. molecular conformation , 36 molecular dynamics , 165 molecular modes , 245 molecular structure determination , 23 Monte Carlo ( MC ) , 24 , 58 , 265 morphology , 118 multilayer optics , 213 multiple scattering , 198 MXD ...
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Acta Cryst algorithm applications approach atoms Bayesian beam Bragg peaks calculated configuration constraints coordinates corresponding cost function cross-section crystallographic Data Anal data analysis data set defined determined diffraction data diffractometer distribution elastic scattering energy error bars example experiment experimental Figure Fourier transform Gaussian GENIE GENIE-V3 histogram inelastic instrument intensity interpolation inverse ISIS likelihood function magnetic structure Markov chain matrix MaxEnt Reconstruction Maximum Entropy McGreevy measured method molecular MoO3 neutron diffraction neutron scattering normalisation normalization obtained optimisation optimization problems parameters Patterson map performed Phys plot positive powder diffraction presented at Neutron prior probability procedure quasielastic refinement reflectivity data resolution function ROTAX Rutherford Appleton Laboratory sample scan Scatt scattering law shown simulated annealing single crystal solution spectra spectrometer spectrum statistical structure factor symmetry temperature time-of-flight truncation UNIRAS unit cell vanadium vector wavelength workspace