Crystal structure and second harmonic generation in Bi2TeO5: An X-N study from synchrotron and neutron diffraction data
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2019.04.035
Abstract: Abstract Bi2TeO5 has been obtained in polycrystalline form via solid state reaction and structurally characterized from both synchrotron and neutron powder diffraction data, enabling the precise determination of the atomic positions. The crystal structure is… read more here.
Keywords: synchrotron neutron; neutron diffraction; crystal structure; diffraction data ... See more keywords
Transient phase fraction and dislocation density estimation from in-situ X-ray diffraction data with a low signal-to-noise ratio using a Bayesian approach to the Rietveld analysis
Sign Up to like & getrecommendations! Published in 2021 at "Materials Characterization"
DOI: 10.1016/j.matchar.2020.110860
Abstract: Abstract We describe the analysis of in-situ HT-XRD data of a dual phase stainless steel exposed to a complex thermal cycle of heating, holding and cooling. For the conditions used only low quality diffraction data… read more here.
Keywords: phase; low signal; noise ratio; approach ... See more keywords
Structure determination of oxamic acid from laboratory powder X-Ray diffraction data and energy minimization by DFT-D
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.09.089
Abstract: Abstract The structure determination from laboratory X-ray powder diffraction data of oxamic acid, a derivative of the biologically active oxalic acid and the simplest organic acid containing an amide group, is presented in this contribution.… read more here.
Keywords: structure determination; oxamic acid; structure; diffraction data ... See more keywords
X-ray powder diffraction data for (S)-Deschloroketamine hydrochloride, C13H18ClNO
Sign Up to like & getrecommendations! Published in 2017 at "Powder Diffraction"
DOI: 10.1017/s0885715617000586
Abstract: X-ray powder diffraction data, unit-cell parameters, and space group for S-2-(methylamino)-2-phenylcyclohexan-1-one hydrochloride, C13H18ClNO, are reported [a = 6.578 (1) Å, b = 13.250 (2) Å, c = 15.096 (2) Å, β = 91.619 (3)°, unit-cell… read more here.
Keywords: powder diffraction; hydrochloride c13h18clno; diffraction; ray powder ... See more keywords
Analysis of powder diffraction data collected with synchrotron X-ray and multiple 2D X-ray detectors applying a beta-distribution peak profile model
Sign Up to like & getrecommendations! Published in 2017 at "Powder Diffraction"
DOI: 10.1017/s0885715617000781
Abstract: A powder diffraction measurement system constructed on a beam-line BL5S2 at Aichi Synchrotron Radiation Center in Seto, Japan, has been modified for extensive use of two-dimensional (2D) X-ray detectors. Four flat 2D detectors are currently… read more here.
Keywords: powder diffraction; powder; ray; diffraction data ... See more keywords
Application of deconvolutional treatment to powder diffraction data collected with a Bragg-Brentano diffractometer with a contaminated Cu target and a Ni filter
Sign Up to like & getrecommendations! Published in 2020 at "Powder Diffraction"
DOI: 10.1017/s0885715620000445
Abstract: A deconvolutional method for preprocessing powder diffraction data has been improved. The cumulants of instrumental aberration functions of Bragg-Brentano (Parrish) diffractometer calculated up to the fourth order are presented. The treatments of axial-divergence aberration and… read more here.
Keywords: bragg brentano; diffractometer; powder diffraction; diffraction data ... See more keywords
A Natural Basis for Unsupervised Machine Learning on Scanning Diffraction Data
Sign Up to like & getrecommendations! Published in 2018 at "Microscopy and Microanalysis"
DOI: 10.1017/s1431927618002945
Abstract: The advent of high-speed, high dynamic range, and low-noise pixelated detectors ushers in a new regime for scanning transmission electron microscopy (STEM) [1]. The efficient acquisition of a full diffraction pattern at each point in… read more here.
Keywords: machine learning; microscopy; diffraction; scanning diffraction ... See more keywords
Ionisation of atoms determined by kappa refinement against 3D electron diffraction data
Sign Up to like & getrecommendations! Published in 2024 at "Nature Communications"
DOI: 10.1038/s41467-024-53448-2
Abstract: Conventional refinement strategies used for three-dimensional electron diffraction (3D ED) data disregard the bonding effects between the atoms in a molecule by assuming a pure spherical model called the Independent Atom model (IAM) and may… read more here.
Keywords: diffraction data; refinement; kappa refinement; electron diffraction ... See more keywords
A unifying Bayesian framework for merging X-ray diffraction data
Sign Up to like & getrecommendations! Published in 2022 at "Nature Communications"
DOI: 10.1101/2021.01.05.425510
Abstract: Novel X-ray methods are transforming the study of the functional dynamics of biomolecules. Key to this revolution is detection of often subtle conformational changes from diffraction data. Diffraction data contain patterns of bright spots known… read more here.
Keywords: diffraction data; framework merging; unifying bayesian; diffraction ... See more keywords
Findable Accessible Interoperable Re-usable (FAIR) diffraction data are coming to protein crystallography
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Applied Crystallography"
DOI: 10.1107/s1600576719005922
Abstract: The policy of IUCr Journals on diffraction data is defined. read more here.
Keywords: findable accessible; crystallography findable; diffraction data; diffraction ... See more keywords
CELLOPT: improved unit-cell parameters for electron diffraction data of small-molecule crystals
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Applied Crystallography"
DOI: 10.1107/s160057672200276x
Abstract: Iterative optimization of the unit-cell parameters improves the refinement of organic small-molecule structures using electron diffraction data. read more here.
Keywords: small molecule; unit cell; diffraction data; electron diffraction ... See more keywords