scholarly journals Reconciling structure prediction of alloyed, ultrathin nanowires with spectroscopy

2021 ◽  
Author(s):  
Scott C. McGuire ◽  
Amani M. Ebrahim ◽  
Nathaniel Hurley ◽  
Lihua Zhang ◽  
Anatoly I. Frenkel ◽  
...  
Keyword(s):  
Local Structure ◽  
Structure Prediction ◽  
Exafs Spectroscopy ◽  
Combined Approach ◽  
Complementary Techniques

EDS and EXAFS spectroscopy are used as complementary techniques to investigate the local structure of bimetallic ultrathin nanowires. Results highlight the importance of using a combined approach to achieve an accurate understanding of these systems.

scholarly journals Predict-2nd: a tool for generalized protein local structure prediction

2008 ◽  
Vol 24 (21) ◽  
pp. 2453-2459 ◽  
Author(s):  
Sol Katzman ◽  
Christian Barrett ◽  
Grant Thiltgen ◽  
Rachel Karchin ◽  
Kevin Karplus
Keyword(s):  
Local Structure ◽  
Structure Prediction

X-ray diffraction, neutron scattering and EXAFS spectroscopy of monoclinic zirconia: analysis by Rietveld refinement and reverse Monte Carlo simulations

2002 ◽  
Vol 35 (4) ◽  
pp. 434-442 ◽  
Author(s):  
Markus Winterer ◽  
Robert Delaplane ◽  
Robert McGreevy
Keyword(s):  
Monte Carlo ◽  
Neutron Scattering ◽  
Rietveld Refinement ◽  
Local Structure ◽  
Exafs Spectroscopy ◽  
Scattering Data ◽  
Accurate Information ◽  
Reverse Monte Carlo ◽  
Monoclinic Zirconia ◽  
X Ray

Extended X-ray absorption fine structure (EXAFS) and neutron scattering data from monoclinic zirconia are analysed independently and simultaneously by reverse Monte Carlo (RMC) modelling. X-ray and neutron powder diffraction data are analysed by Rietveld refinement. The results are compared with respect to the local structure around the zirconium cations. Monoclinic zirconia was chosen as a model system for the comparison of structural information obtained by EXAFS spectroscopy and scattering methods because it is crystalline but also has some local disorder. In the case of zirconia, analysis of EXAFS spectra by RMC modelling results in reliable and accurate information on the local structure, consistent with neutron scattering and diffraction experiments.

scholarly journals Local structure prediction for gland segmentation

2016 ◽  
Author(s):  
Siyamalan Manivannan ◽  
Wenqi Li ◽  
Shazia Akbar ◽  
Jianguo Zhang ◽  
Emanuele Trucco ◽  
...  
Keyword(s):  
Local Structure ◽  
Structure Prediction

scholarly journals AWSEM-MD: Protein Structure Prediction Using Coarse-Grained Physical Potentials and Bioinformatically Based Local Structure Biasing

2012 ◽  
Vol 116 (29) ◽  
pp. 8494-8503 ◽  
Author(s):  
Aram Davtyan ◽  
Nicholas P. Schafer ◽  
Weihua Zheng ◽  
Cecilia Clementi ◽  
Peter G. Wolynes ◽  
...  
Keyword(s):  
Protein Structure ◽  
Protein Structure Prediction ◽  
Local Structure ◽  
Structure Prediction ◽  
Coarse Grained

Nucleation and Growth of Fe(III)/PO4 Clusters

1996 ◽  
Vol 432 ◽  
Author(s):  
J. Rose ◽  
A. M. Flank ◽  
A. Manceau ◽  
A. Masion ◽  
J. Y. Bottero ◽  
...  
Keyword(s):  
Local Structure ◽  
3D Model ◽  
Nucleation And Growth ◽  
Local Scale ◽  
Exafs Spectroscopy ◽  
Hydrolysis Of

AbstractThe first stages of the hydrolysis of Fe(III) in presence of PO4 were studied at the local (P k-edge and Fe k-edge EXAFS spectroscopy) and semi-local scale (SAXS). The presence of PO4 hinders the polymerization of iron at the edge sharing dimer step. Phosphate probably governs the local structure leading to the formation of small and dense clusters. The fitting of both k-edge EXAFS spectroscopies requiered the use of a new 3D model of each nucleation step.

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