Brian H. Toby
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View article: Autonomous Reduction and Analysis of 2D Diffraction and Scattering Data
Autonomous Reduction and Analysis of 2D Diffraction and Scattering Data Open
Current data reduction methods for synchrotron powder diffraction and total scattering experiments involve multiple steps of calibration, masking, and integration of up to thousands of 2D images. The established method of 1D integration he…
View article: Done before needed: The infrastructure that made crystallography so popular for machine learning
Done before needed: The infrastructure that made crystallography so popular for machine learning Open
Crystallography, like all other areas of science, attempts to create a body of knowledge. In our case this concerns the structure of the crystalline and more recently, non-crystalline substances, that are found in biological materials, in …
View article: The curious case of the unexpected neutron diffraction impurity
The curious case of the unexpected neutron diffraction impurity Open
As a beamline scientist one gets handed mysteries, and just once in a while they have clean and clear solutions. Along with Judy Stalick and Qingzheng Huang, our job was to look after the care and feeding of the NCNR BT-1 diffractometer an…
View article: A simple solution to the Rietveld refinement recipe problem
A simple solution to the Rietveld refinement recipe problem Open
Rietveld refinements are widely used for many purposes in the physical sciences. Conducting a Rietveld refinement typically requires expert input because correct results may require that parameters be added to the fit in the proper order. …
View article: Crystallographic Insight of Reduced Lattice Volume Expansion in Mesoporous Cu<sup>2+</sup>‐Doped TiNb<sub>2</sub>O<sub>7</sub> Microspheres during Li<sup>+</sup> Insertion
Crystallographic Insight of Reduced Lattice Volume Expansion in Mesoporous Cu<sup>2+</sup>‐Doped TiNb<sub>2</sub>O<sub>7</sub> Microspheres during Li<sup>+</sup> Insertion Open
TiNb 2 O 7 represents a promising anode material for lithium‐ion batteries (LIBs), but its practical applications are currently hampered by the non‐negligible volumetric expansion and contraction during the charge/discharge process and the…
View article: GSAS-II (GENERAL STRUCTURE AND ALAYSIS SYSTEM-II)
GSAS-II (GENERAL STRUCTURE AND ALAYSIS SYSTEM-II) Open
GSAS-II is a comprehensive data analysis and simulation software package for determining atomistic structures from single-crystal and powder diffraction data. X-ray, neutron and electron data may be used. Constant-wavelength, time-of-fligh…
View article: Method to Determine the Distribution of Substituted or Intercalated Ions in Transition-Metal Dichalcogenides: Fe<sub><i>x</i></sub>VSe<sub>2</sub> and Fe<sub>1–<i>x</i></sub>V<sub><i>x</i></sub>Se<sub>2</sub>
Method to Determine the Distribution of Substituted or Intercalated Ions in Transition-Metal Dichalcogenides: Fe<sub><i>x</i></sub>VSe<sub>2</sub> and Fe<sub>1–<i>x</i></sub>V<sub><i>x</i></sub>Se<sub>2</sub> Open
Multiple techniques are combined to determine the amount of intercalation and/or substitution in transition-metal dichalcogenides. Kiessig fringes in the X-ray reflectivity pattern are used to calculate thickness. Laue oscillations in the …
View article: CCDC 2125627: Experimental Crystal Structure Determination
CCDC 2125627: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2125668: Experimental Crystal Structure Determination
CCDC 2125668: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2125665: Experimental Crystal Structure Determination
CCDC 2125665: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2125626: Experimental Crystal Structure Determination
CCDC 2125626: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2125629: Experimental Crystal Structure Determination
CCDC 2125629: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2125670: Experimental Crystal Structure Determination
CCDC 2125670: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2125669: Experimental Crystal Structure Determination
CCDC 2125669: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2125660: Experimental Crystal Structure Determination
CCDC 2125660: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2125662: Experimental Crystal Structure Determination
CCDC 2125662: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …