Structures of Furanosides:  Density Functional Calculations and High-Resolution X-ray and Neutron Diffraction Crystal Structures

1999 ◽  
Vol 103 (6) ◽  
pp. 744-753 ◽  
Author(s):  
Artem G. Evdokimov ◽  
A. Joseph Kalb (Gilbo ◽  
Thomas F. Koetzle ◽  
Wim T. Klooster ◽  
Jan M. L. Martin
Keyword(s):  
High Resolution ◽  
Neutron Diffraction ◽  
Crystal Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
X Ray

Crystal structures and electronic properties in 3d transition metal doped SrRuO3

2019 ◽  
Vol 48 (14) ◽  
pp. 4730-4741 ◽  
Author(s):  
Ilyas Qasim ◽  
Peter E. R. Blanchard ◽  
Kevin S. Knight ◽  
Jimmy Ting ◽  
Brendan J. Kennedy
Keyword(s):  
Solid State ◽  
High Resolution ◽  
Transition Metal ◽  
Neutron Diffraction ◽  
Electronic Properties ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
X Ray ◽  
Metal Doped

The synthesis of polycrystalline samples of B-site doped SrRu1−xMxO3 with x ≤ 0.2 by solid state methods is described for a number of dopants (M = Mg, Mn, Fe, Co, Ni, Cu, or Zn) and the structures of these established using Synchrotron X-ray powder diffraction, and for SrRu0.8Cu0.2O3 high resolution neutron diffraction.

Crystal Structures of Fragments D and Double-D from Fibrinogen and Fibrin

1999 ◽  
Vol 82 (08) ◽  
pp. 271-276 ◽  
Author(s):  
Glen Spraggon ◽  
Stephen Everse ◽  
Russell Doolittle
Keyword(s):  
Electron Microscopy ◽  
High Resolution ◽  
Crystal Structures ◽  
Structure And Function ◽  
X Ray ◽  
Long Period ◽  
And Function

IntroductionAfter a long period of anticipation,1 the last two years have witnessed the first high-resolution x-ray structures of fragments from fibrinogen and fibrin.2-7 The results confirmed many aspects of fibrinogen structure and function that had previously been inferred from electron microscopy and biochemistry and revealed some unexpected features. Several matters have remained stubbornly unsettled, however, and much more work remains to be done. Here, we review several of the most significant findings that have accompanied the new x-ray structures and discuss some of the problems of the fibrinogen-fibrin conversion that remain unresolved. * Abbreviations: GPR—Gly-Pro-Arg-derivatives; GPRPam—Gly-Pro-Arg-Pro-amide; GHRPam—Gly-His-Arg-Pro-amide

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

Investigation of Residual Strains of the Second Kind in Plastically Deformed Metallic Materials

1994 ◽  
Vol 376 ◽  
Author(s):  
M. Vrána ◽  
P. Klimanek ◽  
T. Kschidock ◽  
P. Lukáš ◽  
P. Mikula
Keyword(s):  
High Resolution ◽  
Neutron Diffraction ◽  
Stacking Faults ◽  
Metallic Materials ◽  
Line Broadening ◽  
X Ray Diffraction ◽  
X Ray ◽  
Neutron Diffractometer ◽  
Residual Strains ◽  
Good Agreement

ABSTRACTInvestigation of strongly distorted crystal structures caused by dislocations, stacking-faults etc. in both plastically deformed f.c.c. and b.c.c. metallic materials was performed by the analysis of the neutron diffraction line broadening. Measurements were realized by means of the high resolution triple-axis neutron diffractometer equipped by bent Si perfect crystals as monochromator and analyzer at the NPI Řež. The substructure parameters obtained in this manner are in good agreement with the results of X-ray diffraction analysis.

Crystal structures of tricalcium citrates

2018 ◽  
Vol 33 (2) ◽  
pp. 98-107 ◽  
Author(s):  
James A. Kaduk
Keyword(s):  
Crystal Structures ◽  
Density Functional ◽  
Three Dimensional ◽  
Water Molecules ◽  
Calcium Citrate ◽  
Powder Diffraction Data ◽  
Coordination Polyhedra ◽  
X Ray ◽  
Calcium Supplements ◽  
Dimensional Network

The crystal structures of calcium citrate hexahydrate, calcium citrate tetrahydrate, and anhydrous calcium citrate have been solved using laboratory and synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Both the hexahydrate and tetrahydrate structures are characterized by layers of edge-sharing Ca coordination polyhedra, including triply chelated Ca. An additional isolated Ca is coordinated by water molecules, and two uncoordinated water molecules occur in the hexahydrate structure. The previously reported polymorph of the tetrahydrate contains the same layers, but only two H2O coordinated to the isolated Ca and two uncoordinated water molecules. Anhydrous calcium citrate has a three-dimensional network structure of Ca coordination polyhedra. The new polymorph of calcium citrate tetrahydrate is the major crystalline phase in several commercial calcium supplements.

The crystal structures of solvent-free alkali-metal squarates from powder diffraction data

2005 ◽  
Vol 220 (11) ◽  
Author(s):  
Robert E. Dinnebier ◽  
Hanne Nuss ◽  
Martin Jansen
Keyword(s):  
High Resolution ◽  
Alkali Metal ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Room Temperature ◽  
Solvent Free ◽  
Crystallographic Data ◽  
Powder Diffraction Data ◽  
X Ray

AbstractThe crystal structures of solvent-free lithium, sodium, rubidium, and cesium squarates have been determined from high resolution synchrotron and X-ray laboratory powder patterns. Crystallographic data at room temperature of Li

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