Pub Date : 2024-02-01DOI: 10.1107/s1600576723010245
Sasso, C.P., Mana, G., Massa, E.
{"title":"Operation model of a skew-symmetric split-crystal neutron interferometer","authors":"Sasso, C.P., Mana, G., Massa, E.","doi":"10.1107/s1600576723010245","DOIUrl":"https://doi.org/10.1107/s1600576723010245","url":null,"abstract":"","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139459101","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-01DOI: 10.1107/s1600576723010476
Ekeberg, T.
{"title":"Introduction to the virtual collection of papers on Artificial neural networks: applications in X-ray photon science and crystallography","authors":"Ekeberg, T.","doi":"10.1107/s1600576723010476","DOIUrl":"https://doi.org/10.1107/s1600576723010476","url":null,"abstract":"","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139459243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-01DOI: 10.1107/s1600576723010981
Kleemiss, F., Peyerimhoff, N., Bodensteiner, M.
{"title":"Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in Olex2","authors":"Kleemiss, F., Peyerimhoff, N., Bodensteiner, M.","doi":"10.1107/s1600576723010981","DOIUrl":"https://doi.org/10.1107/s1600576723010981","url":null,"abstract":"","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139579087","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-01DOI: 10.1107/s1600576723011032
Toby, B.H.
{"title":"A simple solution to the Rietveld refinement recipe problem","authors":"Toby, B.H.","doi":"10.1107/s1600576723011032","DOIUrl":"https://doi.org/10.1107/s1600576723011032","url":null,"abstract":"","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139579089","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-12-01DOI: 10.1107/s1600576723010348
Florian Meneau, Jill Trewhella, Jan Ilavsky
A new virtual special issue highlights some of the most exciting work presented at the 18th International Small Angle Scattering Conference (SAS2022), which took place in Campinas, Brazil. The articles included here were originally published in recent regular issues of Journal of Applied Crystallography and Acta Crystallographica Section D. The SAS2022 special issue is available at http://journals.iucr.org/special_issues/2023/sas2022/.
一个新的虚拟特刊突出了在巴西坎皮纳斯举行的第18届国际小角度散射会议(SAS2022)上提出的一些最令人兴奋的工作。这里包含的文章最初发表在最近的常规期刊《Journal of Applied crystography》和《Acta Crystallographica Section d》上。SAS2022特刊可在http://journals.iucr.org/special_issues/2023/sas2022/上找到。
{"title":"Introduction to the special issue related to the 18th International Small Angle Scattering Conference (SAS2022)","authors":"Florian Meneau, Jill Trewhella, Jan Ilavsky","doi":"10.1107/s1600576723010348","DOIUrl":"https://doi.org/10.1107/s1600576723010348","url":null,"abstract":"A new virtual special issue highlights some of the most exciting work presented at the 18th International Small Angle Scattering Conference (SAS2022), which took place in Campinas, Brazil. The articles included here were originally published in recent regular issues of <i>Journal of Applied Crystallography</i> and <i>Acta Crystallographica Section D</i>. The SAS2022 special issue is available at http://journals.iucr.org/special_issues/2023/sas2022/.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138535899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-29DOI: 10.1107/s1600576723009287
Alexander, A., Pohlmann, T., Hoppe, M., Röh, J., Gutowski, O., Küpper, K., Bertram, F., Wollschläger, J.
{"title":"Time-resolved high-energy X-ray diffraction studies of ultrathin Ni ferrite films on MgO(001)","authors":"Alexander, A., Pohlmann, T., Hoppe, M., Röh, J., Gutowski, O., Küpper, K., Bertram, F., Wollschläger, J.","doi":"10.1107/s1600576723009287","DOIUrl":"https://doi.org/10.1107/s1600576723009287","url":null,"abstract":"","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138535900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-29DOI: 10.1107/s1600576723009068
de la Flor, G., Kroumova, E., Hanson, R.M., Aroyo, M.I.
The International Tables Symmetry Database (https://symmdb.iucr.org/), which is part of International Tables for Crystallography, is a collection of individual databases of crystallographic space-group and point-group information with associated programs. The programs let the user access and in some cases interactively visualize the data, and some also allow new data to be calculated `on the fly'. Together these databases and programs expand upon and complement the symmetry information provided in International Tables for Crystallography Volume A, Space-Group Symmetry, and Volume A1, Symmetry Relations between Space Groups. The Symmetry Database allows users to learn about and explore the space and point groups, and facilitates the study of group–subgroup relations between space groups, with applications in determining crystal-structure relationships, in studying phase transitions and in domain-structure analysis. The use of the International Tables Symmetry Database in all these areas is demonstrated using several examples.
{"title":"The International Tables Symmetry Database","authors":"de la Flor, G., Kroumova, E., Hanson, R.M., Aroyo, M.I.","doi":"10.1107/s1600576723009068","DOIUrl":"https://doi.org/10.1107/s1600576723009068","url":null,"abstract":"The International Tables Symmetry Database (https://symmdb.iucr.org/), which is part of International Tables for Crystallography, is a collection of individual databases of crystallographic space-group and point-group information with associated programs. The programs let the user access and in some cases interactively visualize the data, and some also allow new data to be calculated `on the fly'. Together these databases and programs expand upon and complement the symmetry information provided in International Tables for Crystallography Volume A, Space-Group Symmetry, and Volume A1, Symmetry Relations between Space Groups. The Symmetry Database allows users to learn about and explore the space and point groups, and facilitates the study of group–subgroup relations between space groups, with applications in determining crystal-structure relationships, in studying phase transitions and in domain-structure analysis. The use of the International Tables Symmetry Database in all these areas is demonstrated using several examples.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138535901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-29DOI: 10.1107/s1600576724001729
T. W. J. Jarrett, Carsten Svaneborg
Analysis of small-angle scattering (SAS) data requires intensive modeling to infer and characterize the structures present in a sample. This iterative improvement of models is a time-consuming process. Presented here is Scattering Equation Builder (SEB), a C++ library that derives exact analytic expressions for the form factors of complex composite structures. The user writes a small program that specifies how the sub-units should be linked to form a composite structure and calls SEB to obtain an expression for the form factor. SEB supports e.g. Gaussian polymer chains and loops, thin rods and circles, solid spheres, spherical shells and cylinders, and many different options for how these can be linked together. The formalism behind SEB is presented and simple case studies are given, such as block copolymers with different types of linkage, as well as more complex examples, such as a random walk model of 100 linked sub-units, dendrimers, polymers and rods attached to the surfaces of geometric objects, and finally the scattering from a linear chain of five stars, where each star is built up of four diblock copolymers. These examples illustrate how SEB can be used to develop complex models and hence reduce the cost of analyzing SAS data.
分析小角散射（SAS）数据需要密集建模，以推断和描述样品中存在的结构。模型的迭代改进是一个耗时的过程。这里介绍的散射方程生成器（SEB）是一个 C++ 库，可以推导出复杂复合结构形式因子的精确解析表达式。用户只需编写一个小程序，指定如何将子单元连接起来以形成复合结构，然后调用 SEB 即可获得形式因子的表达式。SEB 支持高斯聚合物链和高斯聚合物环、细棒和细圆、实心球、球壳和圆柱等结构，并支持多种不同的连接方式。我们介绍了 SEB 背后的形式主义，并给出了简单的案例研究，如具有不同链接类型的嵌段共聚物，以及更复杂的示例，如 100 个链接子单元的随机行走模型、附着在几何物体表面的树枝状聚合物、聚合物和杆，最后是由五颗星组成的线性链的散射，其中每颗星由四种二嵌段共聚物组成。这些例子说明了如何利用 SEB 建立复杂的模型，从而降低分析 SAS 数据的成本。
{"title":"SEB: a computational tool for symbolic derivation of the small-angle scattering from complex composite structures","authors":"T. W. J. Jarrett, Carsten Svaneborg","doi":"10.1107/s1600576724001729","DOIUrl":"https://doi.org/10.1107/s1600576724001729","url":null,"abstract":"Analysis of small-angle scattering (SAS) data requires intensive modeling to infer and characterize the structures present in a sample. This iterative improvement of models is a time-consuming process. Presented here is Scattering Equation Builder (SEB), a C++ library that derives exact analytic expressions for the form factors of complex composite structures. The user writes a small program that specifies how the sub-units should be linked to form a composite structure and calls SEB to obtain an expression for the form factor. SEB supports e.g. Gaussian polymer chains and loops, thin rods and circles, solid spheres, spherical shells and cylinders, and many different options for how these can be linked together. The formalism behind SEB is presented and simple case studies are given, such as block copolymers with different types of linkage, as well as more complex examples, such as a random walk model of 100 linked sub-units, dendrimers, polymers and rods attached to the surfaces of geometric objects, and finally the scattering from a linear chain of five stars, where each star is built up of four diblock copolymers. These examples illustrate how SEB can be used to develop complex models and hence reduce the cost of analyzing SAS data.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":6.1,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140360381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：