Structural analysis of molecular materials using the pair distribution function

MW Terban, SJL Billinge - Chemical Reviews, 2021 - ACS Publications
This is a review of atomic pair distribution function (PDF) analysis as applied to the study of
molecular materials. The PDF method is a powerful approach to study short-and …

Bridging structural inhomogeneity to functionality: pair distribution function methods for functional materials development

H Zhu, Y Huang, J Ren, B Zhang, Y Ke… - Advanced …, 2021 - Wiley Online Library
The correlation between structure and function lies at the heart of materials science and
engineering. Especially, modern functional materials usually contain inhomogeneities at an …

Rapid-acquisition pair distribution function (RA-PDF) analysis

PJ Chupas, X Qiu, JC Hanson, PL Lee… - Journal of Applied …, 2003 - journals.iucr.org
An image-plate (IP) detector coupled with high-energy synchrotron radiation was used for
atomic pair distribution function (PDF) analysis, with high probed momentum transfer …

Beyond crystallography: the study of disorder, nanocrystallinity and crystallographically challenged materials with pair distribution functions

SJL Billinge, MG Kanatzidis - Chemical communications, 2004 - pubs.rsc.org
Studying the structure of disordered and partially ordered materials is notoriously difficult.
Recently, significant advances have been made using the atomic pair distribution function …

Neutron and x-ray diffraction studies of liquids and glasses

HE Fischer, AC Barnes, PS Salmon - Reports on Progress in …, 2005 - iopscience.iop.org
The techniques of neutron diffraction and x-ray diffraction, as applied to structural studies of
liquids and glasses, are reviewed. Emphasis is placed on the explanation and discussion of …

Structure of V2O5·nH2O Xerogel Solved by the Atomic Pair Distribution Function Technique

V Petkov, PN Trikalitis, ES Bozin… - Journal of the …, 2002 - ACS Publications
A long-standing issue regarding the local and long-range structure of V2O5⊙ n H2O
xerogel has been successfully addressed. The full three-dimensional structure of the …

ISAACS–interactive structure analysis of amorphous and crystalline systems

S Le Roux, V Petkov - Journal of Applied Crystallography, 2010 - journals.iucr.org
ISAACS (interactive structure analysis of amorphous and crystalline systems) is a cross-
platform program developed to analyze the structural characteristics of three-dimensional …

Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: the role of the potential

M Bauchy - The Journal of chemical physics, 2014 - pubs.aip.org
We study a calcium aluminosilicate glass of composition (SiO 2) 0.60 (Al 2 O 3) 0.10 (CaO)
0.30 by means of molecular dynamics. To this end, we conduct parallel simulations …

[HTML][HTML] Nanostructure by high-energy X-ray diffraction

V Petkov - Materials Today, 2008 - Elsevier
Detailed knowledge of the atomic-scale structure is needed to understand and predict
properties of materials. For ordinary crystals, this information is obtained by traditional …

Applications of an amorphous silicon-based area detector for high-resolution, high-sensitivity and fast time-resolved pair distribution function measurements

PJ Chupas, KW Chapman, PL Lee - Journal of Applied …, 2007 - journals.iucr.org
The application of a large-area (41× 41 cm, 2048× 2048 or 1024× 1024 pixel) high-
sensitivity (detective quantum efficiency> 65%) fast-readout (up to 7.5 or 30 Hz) flat-panel …