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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Common terms and phrases
additional algorithm allows analysis angle applications approach atoms average beam Bragg calculated cell combinatorial optimization configuration constant coordinates correction corresponding cost counts cross-section crystal deconvolution defined density dependent described detector determined diffraction direct display distribution effects elastic scattering energy error estimate example experiment experimental Figure final Fourier function give given inelastic intensity ISIS known limit magnetic Maximum Entropy measured method neutron neutron scattering normalization obtained optimization parameters particular peak performed Phys physical plot positive possible powder presented prior probability problem procedure radial distribution functions range reconstruction References refinement reflections resolution sample scale scan shown shows simulated annealing single solution space spectrum standard statistical structure factor temperature transfer transform unit usually vanadium vector wavelength