# Search results for: Simon J. L. Billinge

Journal of Applied Crystallography > 57 > 5 > 1489 - 1502

*operando*electrocatalytic flow cell, designed as an easy‐to‐use versatile setup with a minimal background contribution and a uniform...

Journal of Applied Crystallography > 57 > 4 > 1171 - 1183

*operando*pair distribution function (PDF) data of complex functional materials can be highly challenging. To aid the understanding of complex

*operando*PDF data, this article demonstrates a toolbox for PDF analysis. The tools include denoising using principal component analysis together with the

*structureMining*,

*similarityMapping*and

*nmfMapping*apps available through the online...

Journal of Applied Crystallography > 56 > 4 > 1221 - 1228

Journal of Applied Crystallography > 55 > 5 > 1377 - 1382

*diffpy.mpdf*, part of the

*DiffPy*suite for diffraction and pair distribution function analysis, provides a user‐friendly approach for performing magnetic pair distribution function (mPDF) analysis. The package builds on existing libraries in the

*DiffPy*suite to allow users to create models of magnetic structures and calculate corresponding one‐ and three‐dimensional mPDF...

Advanced Materials > 34 > 24 > n/a - n/a

_{2}is reported, which, upon warming, evolves continuously from an undistorted ground state to a locally distorted state while retaining average crystallographic symmetry. This is a rare...

Journal of Applied Crystallography > 55 > 3 > 626 - 630

Journal of Applied Crystallography > 54 > 3 > 768 - 775

*in situ*experiments. The use of two matrix‐factorization techniques, principal component analysis and NMF, on PDF data is compared in the context of a chemical synthesis reaction taking...

Journal of Applied Crystallography > 53 > 3 > 699 - 709

*PDFgetS3*software package for computing the PDF from SAS data is also presented. An application of the sasPDF method to characterize structures of representative NPA samples...

Journal of Applied Crystallography > 53 > 3 > 662 - 670

Advanced Materials > 31 > 33 > n/a - n/a

Advanced Functional Materials > 29 > 17 > n/a - n/a

Advanced Functional Materials > 29 > 8 > n/a - n/a

Journal of Applied Crystallography > 51 > 5 > 1492 - 1497

*PDFgetN3*, a new software tool for the extraction of pair distribution functions (PDFs) from neutron powder diffraction intensity data, is described. Its use is demonstrated with constant‐wavelength neutron data measured at the new powder diffractometer PEARL at the Delft University of Technology.

*PDFgetN3*uses an

*ad hoc*data collection protocol similar to

*PDFgetX3*. The quality of the resulting PDFs...

Annals of Operations Research > 2018 > 271 > 1 > 161-203

Journal of Applied Crystallography > 50 > 3 > 741 - 748

*in situ*using crystallographic methods owing to the small size of such particles (<5 nm) and the fact that they are supported. In this work, the pair distribution function (PDF) technique was used to obtain the particle size...

Acta Crystallographica Section A > 72 > 1 > 62 - 72

Acta Crystallographica Section A > 71 > 6 > 562 - 568

*i.e.*structure solution) from complex material structures. This paper describes both the philosophy and strategy of the approach, and a software implementation, DiffPy Complex Modeling Infrastructure (

*DiffPy‐CMI*).

Acta Crystallographica Section A > 71 > 3 > 325 - 334

*et al.*(2014).

*Acta Cryst.*A

**70**, 3–11] is presented for the first time. The mPDF was determined from neutron powder diffraction data from a reactor and a neutron time‐of‐flight total scattering source on a powder sample of the antiferromagnetic oxide MnO. A description of the data treatment...

Journal of Applied Crystallography > 48 > 1 > 171 - 178