Tetrahedral-Framework Lithium Zinc Phosphate Phases: Location of Light-Atom Positions in LiZnPO4 · H2O by Powder Neutron Diffraction and Structure Determination of LiZnPO4 by ab initio Methods

1995 ◽  
Vol 114 (1) ◽  
pp. 249-257 ◽  
Author(s):  
William T.A. Harrison ◽  
Thurman E. Gier ◽  
Jacqueline M. Nicol ◽  
Galen D. Stucky
Keyword(s):  
Neutron Diffraction ◽  
Ab Initio ◽  
Structure Determination ◽  
Zinc Phosphate ◽  
Ab Initio Methods ◽  
Light Atom ◽  
Tetrahedral Framework ◽  
Powder Neutron Diffraction

Ab Initio Structure Determination of La34Mo8O75 Using Powder X-ray and Neutron Diffraction Data

2019 ◽  
Vol 19 (11) ◽  
pp. 6074-6081
Author(s):  
T. Dan Vu ◽  
Firas Krichen ◽  
Maud Barre ◽  
Sandrine Coste ◽  
Alain Jouanneaux ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Ab Initio ◽  
Diffraction Data ◽  
Structure Determination ◽  
Neutron Diffraction Data ◽  
X Ray ◽  
Ab Initio Structure

Rapid structure determination of the hydrogen-containing compound Cs2C2O4·H2O by joint single-crystal X-ray and powder neutron diffraction

2007 ◽  
Vol 63 (3) ◽  
pp. 426-432 ◽  
Author(s):  
Mark T. Weller ◽  
Paul F. Henry ◽  
Mark E. Light
Keyword(s):  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structure Determination ◽  
Neutron Diffraction Data ◽  
Data Set ◽  
X Ray ◽  
Neutron Diffractometer ◽  
Powder Neutron Diffraction

The structure determination of caesium oxalate monohydrate using single-crystal X-ray diffraction, powder neutron diffraction data and a combination of both has been undertaken. Results show that even for hydrogen-containing materials data collected rapidly on a high-flux neutron diffractometer improve the refinement such that accurate positional and thermal displacement parameters can be extracted for all atom types. This contrasts with structural models extracted from either data set alone that demonstrate the inherent limitations of the individual diffraction methods. The rapidity with which useful neutron diffraction data has been collected from hydrogen-containing compounds, 10 min in this study, indicates that the technique should be widely applicable allowing the facile and accurate extraction of hydrogen positions for many compounds.

Structure determination of n=1 Ruddlesden–Popper compound HLaTiO4 by powder neutron diffraction

2006 ◽  
Vol 26 (4-5) ◽  
pp. 725-729 ◽  
Author(s):  
Shunsuke Nishimoto ◽  
Motohide Matsuda ◽  
Stefanus Harjo ◽  
Akinori Hoshikawa ◽  
Takashi Kamiyama ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Structure Determination ◽  
Powder Neutron Diffraction

Ab initio structure determination of cytochrome c6 by combined reciprocal space-real space approach

2003 ◽  
Vol 218 (1) ◽  
Author(s):  
K. Chowdhury ◽  
S. Ghosh ◽  
M. Mukherjee
Keyword(s):  
Cytochrome C ◽  
Ab Initio ◽  
Structure Determination ◽  
Direct Method ◽  
Real Space ◽  
Reciprocal Space ◽  
Cytochrome C6 ◽  
Ab Initio Structure ◽  
Space Approach

AbstractThe direct method program SAYTAN has been applied successfully to redetermine the structure of cytochrome c

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

Crystal structure determination by powder neutron diffraction at the spallation neutron source, ISIS

Nature ◽  
1986 ◽  
Vol 320 (6057) ◽  
pp. 46-48 ◽  
Author(s):  
A. K. Cheetham ◽  
W. I. F. David ◽  
M. M. Eddy ◽  
R. J. B. Jakeman ◽  
M. W. Johnson ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Neutron Source ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
Spallation Neutron Source ◽  
Powder Neutron Diffraction
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