Results 71 to 80 of about 11,321,876 (282)

A comparative study of the crystal structures of 2-(4-(2-(4-(3-chlorophenyl)pipera -zinyl)ethyl) benzyl)isoindoline-1,3-dione by synchrotron radiation X-ray powder diffraction and single-crystal X-ray diffraction

Open Chemistry, 2019
The crystal structures of the title compound, C27H26ClN3O2, were established by single-crystal X-ray diffraction and synchrotron radiation X-ray powder diffraction.
Zhou Jin-Hui, Shi Mao-Jian, Ding Lin, ShangGuan Guo-Qiang, Xu Jun   +4 more
doaj   +1 more source

Rubidium tetrafluoridobromate(III): redetermination of the crystal structure from single-crystal X-ray diffraction data

IUCrData, 2019
Single crystals of rubidium tetrafluoridobromate(III), RbBrF4, were grown by melting and recrystallizing RbBrF4 from its melt. This is the first determination of the crystal structure of RbBrF4 using single-crystal X-ray diffraction data.
Artem V. Malin, Sergei I. Ivlev, Roman V. Ostvald, Florian Kraus   +3 more
doaj   +1 more source

Field Report from Collaborative Research Center 1625: Heterogeneous Research Data Management Using Ontology Representations

Advanced Engineering Materials, EarlyView.
A unified research data management framework for heterogeneous materials data is presented. The system integrates multimodal datasets using ontologies and knowledge graphs, enabling interoperability and FAIR (findable, accessible, interoperable, reusable) data principles. By linking data across scales and workflows, it supports reproducible, Artifitial
Doaa Mohamed, Samuel García Vázquez, Behnam Mardani, Victor Dudarev, Alfred Ludwig, Maribel Acosta, Markus Stricker   +6 more
wiley   +1 more source

Combined experimental powder X-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin

Química Nova, 2012
Friedelin molecular conformers were obtained by Density Functional Theory (DFT) and by ab initio structure determination from powder X-ray diffraction. Their conformers with the five rings in chair-chair-chair-boat-boat, and with all rings in chair, are ...
Djalma Menezes de Oliveira, Wagner da Nova Mussel, Lucienir Pains Duarte, Grácia Divina de Fátima Silva, Hélio Anderson Duarte, Elionai Cassiana de Lima Gomes, Luciana Guimarães, Sidney A. Vieira Filho   +7 more
doaj   +1 more source

Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows

Advanced Engineering Materials, EarlyView.
A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba, Sang‐Hyeok Lee, Christina Gasper, Martina Freund, Sandra Korte‐Kerzel, Ulrich Kerzel   +5 more
wiley   +1 more source

ON THE X-RAY DIFFRACTION ON PARATELLURITE SINGLE CRYSTAL SURFACES

Scientific Herald of Uzhhorod University.Series Physics, 2007
Проведено рентгенодифрактометричні дослідження поверхонь монокристалів парателуриту при різних величинах порушеного приповерхневого шару, спри­чинених технологічними етапами механічної обробки. Отримано залежності дифракційного відбивання при скануванні Θ/2Θ методом і методом гойдання. Виявлено, що запропонованими методами можна проводити оцінку якості
openaire   +3 more sources

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source

Mechanochemical Synthesis, Spectroscopic Characterization and Molecular Structure of Piperidine–Phenytoin Salt

Organics
Phenytoin is an anticonvulsant drug that suffers from low aqueous solubility. The formation of phenytoin salts is a strategy employed to address this issue.
María Isabel Amil-Miranda, Armando Pineda-Contreras, Francisco Javier Martínez-Martínez, Marcos Flores-Álamo, Hector García-Ortega, Juan Saulo González-González   +5 more
doaj   +1 more source

Characterization of Aptamer-Protein Complexes by X-ray Crystallography and Alternative Approaches [PDF]

, 2012
Aptamers are oligonucleotide ligands, either RNA or ssDNA, selected for high-affinity binding to molecular targets, such as small organic molecules, proteins or whole microorganisms.
Levisson, M., Smidt, H., Ruigrok, V.J.B., Mark Levisson, Dijkstra, B.W., Hekelaar, J., Dijkstra, Bauke W., Hauke Smidt, Ruigrok, Vincent J.B.,, van der Oost, John, Bauke W. Dijkstra, Smidt, Hauke,, Hekelaar, Johan, Dijkstra, Bauke W.,, Hekelaar, Johan,, Vincent J. B. Ruigrok, Levisson, Mark,, Oost, J., van der, Levisson, Mark, Smidt, Hauke, Johan Hekelaar, John Van der Oost, van der Oost, J., Oost, John van der,, Ruigrok, Vincent J. B.   +24 more
core   +3 more sources

High‐Temperature Phase Transformation in a V‐9Si‐6.5B Alloy: The Kinetic and Crystallographic Pathway From V5SiB2 to V8SiB4

Advanced Engineering Materials, EarlyView.
In situ synchrotron high‐energy X‐ray diffraction reveals the real‐time high‐temperature phase evolution of a ternary V‐9Si‐6.5B alloy. The study uncovers a kinetically delayed V5SiB2 → V8SiB4 transformation governed by massive structural and chemical barriers.
Zahra Sabeti, Andreas Stark, Roja Rani Korrayi, Florian Pyczak, Georg Hasemann   +4 more
wiley   +1 more source