NSTL国家科技图书文献中心

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

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

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

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

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

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

7. Prediction of the space group and cell volume by training a convolutional neural network with primitive `ideal' diffraction profiles and its application to `real' experimental data NSTL国家科技图书文献中心

Hiroyuki Ozaki | Naoya Ishida ... - 《Journal of Applied Crystallography》 - 2025,58(3) - 718～730 - 共13页

摘要： inorganic crystals from their powder X‐ray diffraction | constructed with the δ‐function‐like `ideal' X‐ray | neither the incident X‐ray* wavelength nor the line shape* | `ideal' world were tested with `real' X‐ray* profiles* | diffraction profiles derived solely from the intrinsic

关键词： space group classification | deep learning | powder X‐ray diffraction | ensemble averaging | multi‐task learning

8. 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

9. 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

10. Thermal behavior of römerite over a Mars surface relevant temperature range: single‐crystal and powder X‐ray crystallography and magnetic properties NSTL国家科技图书文献中心

Artem S. Borisov | Veronika R. Abdulina ... - 《Journal of Applied Crystallography》 - 2025,58(3) - 822～831 - 共10页

摘要：‐temperature powder* X‐ray diffraction, thermogravimetry and | by utilizing in situ single‐crystal and powder X* | ‐ray* diffraction while simultaneously acquiring data* | A number of hydrous iron sulfate minerals have | been detected on the surface of Mars under

关键词： römerite | sulfates | iron compounds | non‐ambient single‐crystal X‐ray diffraction | magnetism | non‐ambient powder X‐ray diffraction | thermal expansion | thermal analysis | Mars

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

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

关键词： MicroED | X‐ray powder diffraction | metal–organic frameworks | green chemistry

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

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

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

关键词： space group classification | deep learning | powder X‐ray diffraction | ensemble averaging | multi‐task learning

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

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

摘要：‐temperature powder X‐ray diffraction, thermogravimetry and | by utilizing in situ single‐crystal and powder X | ‐ray diffraction while simultaneously acquiring data | A number of hydrous iron sulfate minerals have | been detected on the surface of Mars under

关键词： römerite | sulfates | iron compounds | non‐ambient single‐crystal X‐ray diffraction | magnetism | non‐ambient powder X‐ray diffraction | thermal expansion | thermal analysis | Mars

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国家科技图书文献中心

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

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

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

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

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

摘要：‐temperature powder* X‐ray diffraction, thermogravimetry and | by utilizing in situ single‐crystal and powder X* | ‐ray* diffraction while simultaneously acquiring data* | A number of hydrous iron sulfate minerals have | been detected on the surface of Mars under