Determination of Molecular Orientational Correlations in Disordered Systems from Diffraction Data

2012 ◽  
pp. 143-168 ◽  
Author(s):  
Szilvia Pothoczki ◽  
László Temleitner ◽  
László Pusztai
Keyword(s):  
Diffraction Data ◽  
Disordered Systems

FIDDLE. Simultaneous Indexing and Structure Solution from Powder Diffraction Data using a Genetic Algorithm and Correlation Functions

2019 ◽  
Author(s):  
Carmen Guguta ◽  
Jan M.M. Smits ◽  
Rene de Gelder
Keyword(s):  
Genetic Algorithm ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Correlation Functions ◽  
Cross Correlation ◽  
Simultaneous Optimization ◽  
Powder Diffraction Data ◽  
Structure Solution ◽  
Matching Technique

A method for the determination of crystal structures from powder diffraction data is presented that circumvents the difficulties associated with separate indexing. For the simultaneous optimization of the parameters that describe a crystal structure a genetic algorithm is used together with a pattern matching technique based on auto and cross correlation functions.<br>

Structural Determination of the Hydrofullerene C60D36 by Neutron Diffraction

1998 ◽  
Vol 54 (3) ◽  
pp. 345-350 ◽  
Author(s):  
L. E. Hall ◽  
D. R. McKenzie ◽  
R. L. Davis ◽  
M. I. Attalla ◽  
A. M. Vassallo
Keyword(s):  
Neutron Diffraction ◽  
Density Function ◽  
Diffraction Data ◽  
Fourier Transformation ◽  
Structural Determination ◽  
Molecular Models ◽  
Reduced Density ◽  
C Nmr

A mixture of C60D36 with 24.5 \pm 4.5% C60 by weight has been analysed by neutron diffraction techniques. The diffraction data was converted to a reduced density function G(r) by Fourier transformation. The C60 component of the G(r) was subtracted out. This enabled a comparison for five molecular models of C60D36, with symmetries T, Th , S 6 and two D 3 d isomers, with the experimental G(r). This specimen of C60D36 was found to be best described by a T symmetry isomer, in agreement with 13C NMR and IR data for C60H36 [Attalla et al. (1993). J. Phys. Chem. pp. 6329–6331].

Erratum: Determination of Relative Phases of Fourier Coefficients from X‐Ray Diffraction Data

1949 ◽  
Vol 20 (10) ◽  
pp. 1011-1011
Author(s):  
Dan McLachlan
Keyword(s):  
Diffraction Data ◽  
Fourier Coefficients ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Crystallization and X-ray diffraction data analysis of human deoxyhaemoglobin A0 fully stripped of any anions

1999 ◽  
Vol 55 (11) ◽  
pp. 1914-1916 ◽  
Author(s):  
F. A. V. Seixas ◽  
W. F. de Azevedo ◽  
M. F. Colombo
Keyword(s):  
Diffraction Data ◽  
Oxygen Affinity ◽  
X Ray Diffraction ◽  
Structural Explanation ◽  
Human Haemoglobin ◽  
X Ray ◽  
High Resolution Structure ◽  
Allosteric Properties

In this work, initial crystallographic studies of human haemoglobin (Hb) crystallized in isoionic and oxygen-free PEG solution are presented. Under these conditions, functional measurements of the O2-linked binding of water molecules and release of protons have evidenced that Hb assumes an unforeseen new allosteric conformation. The determination of the high-resolution structure of the crystal of human deoxy-Hb fully stripped of anions may provide a structural explanation for the role of anions in the allosteric properties of Hb and, particularly, for the influence of chloride on the Bohr effect, the mechanism by which Hb oxygen affinity is regulated by pH. X-ray diffraction data were collected to 1.87 Å resolution using a synchrotron-radiation source. Crystals belong to the space group P21212 and preliminary analysis revealed the presence of one tetramer in the asymmetric unit. The structure is currently being refined using maximum-likelihood protocols.

Structural determination of highTcsuperconductor (Bi,Pb)2Sr2Ca2Cu3Ox(2223) phase with powder diffraction data

2005 ◽  
Vol 18 (3) ◽  
pp. 373-380 ◽  
Author(s):  
Deyu Li ◽  
B O’Connor ◽  
A van Riessen ◽  
C Mackinnon ◽  
I M Low
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Structural Determination ◽  
Powder Diffraction Data

Insights into the determination of molecular structure from diffraction data using a Bayesian algorithm

2013 ◽  
Vol 25 (45) ◽  
pp. 454217 ◽  
Author(s):  
A Henao ◽  
M Rovira-Esteva ◽  
A Vispa ◽  
J Ll Tamarit ◽  
E Guardia ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Diffraction Data ◽  
Bayesian Algorithm

Disordered materials studied using neutron polarization analysis on the multi-detector spectrometer, D7

2008 ◽  
Vol 42 (1) ◽  
pp. 69-84 ◽  
Author(s):  
J. R. Stewart ◽  
P. P. Deen ◽  
K. H. Andersen ◽  
H. Schober ◽  
J.-F. Barthélémy ◽  
...  
Keyword(s):  
Cross Sections ◽  
Disordered Systems ◽  
Disordered Materials ◽  
Polarization Analysis ◽  
Neutron Spectrometer ◽  
Neutron Polarization ◽  
Unambiguous Determination ◽  
Diffraction Patterns ◽  
Scattering Cross Sections

The technique of longitudinal neutron polarization analysis on a multi-detector neutron spectrometer (so-called `xyz'-polarization analysis) is presented. This technique allows the simultaneous and unambiguous determination of the nuclear, magnetic and nuclear spin-incoherent scattering cross sections as a function of both momentum transfer and energy transfer. The implementation ofxyz-polarization analysis on the recently upgraded D7 spectrometer at the Institut Laue–Langevin in Grenoble is described. Several examples of neutron polarization analysis studies of disordered systems on D7 are given, illustrating the valuable information which can be retrieved from the analysis of neutron diffraction patterns between the Bragg peaks.

The ab initio structure determination of [(CH3)4N]2Ge4MnS10 from X-ray powder diffraction data

1995 ◽  
Vol 219 (1-2) ◽  
pp. 111-115 ◽  
Author(s):  
O. Achak ◽  
J.Y. Pivan ◽  
M. Maunaye ◽  
M. Louër ◽  
D. Louër
Keyword(s):  
Ab Initio ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Ab Initio Structure
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