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 52
... coordinate axes . These principal axes are vectors in the coordinates { S ( x ) } and hence represent relative pixel heights in our digitised x - coordinate they are discretised functions of x . Formally , the principal axes are the ...
... coordinate axes . These principal axes are vectors in the coordinates { S ( x ) } and hence represent relative pixel heights in our digitised x - coordinate they are discretised functions of x . Formally , the principal axes are the ...
Page 246
... Coordinates . The original version of CLIMAX solved the vibrational secular equation in internal coordinates because it was thought that this coordinate system , which uses bonds , bond angles etc. as its definitions , was conceptually ...
... Coordinates . The original version of CLIMAX solved the vibrational secular equation in internal coordinates because it was thought that this coordinate system , which uses bonds , bond angles etc. as its definitions , was conceptually ...
Page 247
... coordinates has proved to be. use inverse masses to get inverse kinetic energy matrix 1 O 1 G 1 = [ BM 1B ' ] Get symmetry coordinates U Symmetrize G with U to get GU USER r = Bx USER Internal coordinates r Atom positions X Get B USER ...
... coordinates has proved to be. use inverse masses to get inverse kinetic energy matrix 1 O 1 G 1 = [ BM 1B ' ] Get symmetry coordinates U Symmetrize G with U to get GU USER r = Bx USER Internal coordinates r Atom positions X Get B USER ...
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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