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1. XRDplayground: a Python‐based educational tool for interactive learning of powder X‐ray diffraction crystallography NSTL国家科技图书文献中心

Flávia Regina Estrad... |  Antonio Malfatti-Gas... -  《Journal of Applied Crystallography》 - 2025,58(2) - 609～614 - 共6页

摘要： crystallography through the powder X‐ray diffraction (PXRD |  consideration the X‐ray energy and the crystallite size using |  crystal structure and its effects on the diffraction | One of the barriers to learning | ) technique is the understanding and visualization of the
关键词： XRDplayground |  powder X‐ray diffraction |  PXRD |  simulation |  XRD fundamentals |  teaching
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2. Crystal structure, Hirshfeld surface analysis, and DFT theoretical studies of an azobenzene derivative from powder X-ray diffraction NSTL国家科技图书文献中心

Paramita,Chatterjee -  《Structural Chemistry》 - 2025,36(2) - 543～556 - 共14页

摘要： photosensitive trans-azobenzene derivative. Powder data from X | -ray diffraction was utilized to identify the crystal | Abstract 4-(phenylazo)benzoic acid is a |  structure of 4-(phenylazo)benzoic acid by applying the |  direct space parallel tempering technique and Rietveld
关键词： Azobenzene derivative |  Powder data |  Hirshfeld surface |  DFT |  UV spectroscopy
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3. A comparison of microcrystal electron diffraction and X‐ray powder diffraction for the structural analysis of metal–organic frameworks NSTL国家科技图书文献中心

Erik Biehler |  Silvina Pagola... -  《Journal of Applied Crystallography》 - 2025,58(2) - 398～411 - 共14页

摘要： microcrystal electron diffraction (microED) and X‐ray powder |  determined ab initio from X‐ray powder diffraction. The |  diffraction (XRPD) for the crystal structure determination |  by microED from single microcrystals in the powder |  diffraction theory levels. This nickel metal–organic
关键词： MicroED |  X‐ray powder diffraction |  metal–organic frameworks |  green chemistry
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4. Thermal diffuse scattering analysis of Ag 2 O binary system via X-ray powder diffraction NSTL国家科技图书文献中心

Malagutti, Marcelo A... |  Mukherjee, Binayak... -  《Journal of Applied Crystallography》 - 2025,58(1) - 18～30 - 共13页

摘要： visible in the X-ray diffraction patterns of binary |  directly on the X-ray powder pattern, using the |  through X-ray diffraction analysis. |  powder pattern bearing information on the local atomic | Diffuse scattering is a component of the
关键词： thermal diffuse scattering |  X-ray powder diffraction |  density functional theory |  ab initio molecular dynamics |  silver oxide |  binary systems |  pair distribution functions
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5. Top dusted adhesive tape sample preparation method for the X-ray diffraction analysis of small powder sample volumes with the Bragg-Brentano setup NSTL国家科技图书文献中心

Dickes, Daniel |  Glatzel, Uwe -  《Journal of Applied Crystallography》 - 2025,58(1) - 276～282 - 共7页

摘要：When performing X-ray diffraction (XRD | ) analysis of small powder sample volumes with the Bragg |  powder of interest is dusted onto an adhesive tape | -Brentano setup, choosing an appropriate sample |  preparation method is important. This work provides
关键词： X-ray diffraction |  XRD |  powder diffraction |  sample preparation |  adhesive tapes |  small powder volumes
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6. ASUGNN: an asymmetric-unit-based graph neural network for crystal property prediction NSTL国家科技图书文献中心

Cao, Barnie |  Anderson, Daniel... -  《Journal of Applied Crystallography》 - 2025,58(1) - 87～95 - 共9页

摘要： subgroups and analyzing reciprocal space through powder X | -ray diffraction patterns, our model predicts key | Material properties can often be derived |  directly from fundamental equations governing electron |  behavior. In this study, we present an open-source
关键词： space groups |  asymmetric units |  graph neural networks |  powder X-ray diffraction |  XRD |  formation energies |  property prediction
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7. Enhanced electrical performance: Mn 3 O 4 and TiO 2 doping in sulphamic acid crystals NSTL国家科技图书文献中心

Deepthi, P. R. |  Sahana, C. P.... -  《Inorganic Chemistry Communications》 - 2025,172 - 共12页

摘要： solution growth technique. Powder X-ray diffraction |  temperature compared to pure SA. Energy dispersive X-ray | This study explores the first investigation of |  Mn3O4 and TiO2 nanoparticle substitution on the |  dielectric and impedance behavior of sulphamic acid (SA
关键词： Powder X-ray diffraction |  Electrochemical performance |  Dielectric analysis |  Complex modulus spectroscopy
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8. A new crystal phase of calcium stannate CaSn2O4(OH)2 and its physico‐chemical properties NSTL国家科技图书文献中心

Tatiana V. Bogdan |  Yurii D. Ivakin... -  《Acta Crystallographica,Section B..Structural science, crystal engineering and materials》 - 2025,81(2) - 225～234 - 共10页

摘要： compound CaSn2O4(OH)2 was determined using powder X‐ray |  diffraction and characterized with scanning electron | Thermovapour treatment (TVT) of SnO2 and CaO |  oxides in an autoclave at 673 K leads to the formation |  of isometric CaSnO3 perovskite‐type crystals. TVT
关键词： lamellar crystals |  thermovapor synthesis |  powder X‐ray diffraction |  catalysis |  aldol condensation of acetone
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9. ロボット*AIを活用した粉末X線回折実験の自律化 NSTL国家科技图书文献中心

四本優斗 |  小野寛太 -  《表面と真空》 - 2025,68(2) - 71～76 - 共6页

摘要：材料科学の分野において，新規材料の発見や既存材料の改良は重要な課題である。近年，この課題 | に対するアプローチとして，高スループット実験手法の開発が注目を集めている。特に，ロボット技術と人工知能 | （AI）を活用した自動·自律化システムは，材料研究の効率と精度を飛躍的に向上させる可能性を秘めており | ，盛んに研究が行われている。
关键词： Autonomous experimentation |  Laboratory automation |  Powder x-ray diffraction |  Robotic experiment
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10. Revisiting Na[C(CN) 3 ] - refinement of the crystal structure from X-ray powder diffraction data, the Raman and IR spectra NSTL国家科技图书文献中心

Reckeweg, Olaf |  Thiebes, Yannick... -  《Zeitschrift fur Naturforschung,B.A Journal of Chemical Sciences》 - 2025,80(1/2) - 49～54 - 共6页

摘要： refinement of X-ray powder diffraction data. Additionally | The crystal structure of sodium |  tricyanomethanide Na[C(CN)(3)] has been confirmed by Rietveld | , Raman and IR spectra of the title compound have been |  recorded exhibiting spectra in good agreement with those
关键词： sodium |  potassium |  tricyanomethanides [C(CN)(3)](-) |  crystal structure refinement |  IR spectrum |  Raman spectrum
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