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Accurate prediction of synthesizability and precursors of 3D crystal structures via large language models [PDF]
Nature CommunicationsAccessing the synthesizability of crystal structures is crucial for transforming theoretical materials into real-world applications. Nevertheless, there is a significant gap between actual synthesizability and thermodynamic or kinetic stability commonly ...
Zhilong Song +4 more
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Pathological crystal structures [PDF]
Acta Crystallographica Section C Structural Chemistry, 2023 Recent decades have seen enormous changes in the technology of crystal structure analysis, but the interpretation of these data still depends on human judgment, and errors are far from uncommon. Although analysing the crystallographic results with available software tools can catch many types of errors, others can be detected only by combining ...
Raymond, Kenneth, Girolami, Gregory
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Feature Fusion Deep Learning Model for Defects Prediction in Crystal Structures
Crystals, 2022 Detection of defective crystal structures can help in refute such defective structures to decrease industrial defects. In our research, we are concerned with Silicon nitride crystals.
Abeer Abdulaziz Alarfaj +1 more
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Crystal structures of 4-(2/3-methoxyphenoxy)phthalonitrile
Acta Crystallographica Section E: Crystallographic Communications, 2023 The syntheses and crystal structures are reported of 4-phenoxy-substituted phthalonitriles with methoxy groups in the ortho- and meta-positions of the terminal benzene rings, respectively, namely, 4-(2-methoxyphenoxy)phthalonitrile and 4-(3 ...
Dmitry Erzunov +5 more
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Crystal structures of 3-halo-2-organochalcogenylbenzo[b]chalcogenophenes
Acta Crystallographica Section E: Crystallographic Communications, 2022 The structure of the title compounds 3-bromo-2-(phenylsulfanyl)benzo[b]thiophene (C14H9BrS2; 1), 3-iodo-2-(phenylsulfanyl)benzo[b]thiophene (C14H9IS2; 2), 3-bromo-2-(phenylselanyl)benzo[b]selenophene (C14H9BrSe2; 3), and 3-iodo-2-(phenylselanyl)benzo[b ...
Eduardo Q. Luz +7 more
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Crystal engineering in IUCrJ: from `the' crystal structure to `a' crystal structure [PDF]
IUCrJ, 2021 What is 'structure' in the context of a molecular solid?
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Co-crystal structures of furosemide:urea and carbamazepine:indomethacin determined from powder x-ray diffraction data [PDF]
, 2020 Co-crystallization is a promising approach to improving both the solubility and the dissolution rate of active pharmaceutical ingredients. Crystal structure determination from powder diffraction data plays an important role in determining co-crystal ...
Al Rahal, Okba +4 more
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Comparing crystal structures with symmetry and geometry
npj Computational Materials, 2021 Measuring the similarity between two arbitrary crystal structures is a common challenge in crystallography and materials science. Although there are an infinite number of ways to mathematically relate two crystal structures, only a few are physically ...
John C. Thomas +2 more
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Crystal structure of benzobicyclon [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2015 In the title compound, C22H19ClO4S2[systematic name: 3-(2-chloro-4-mesylbenzoyl)-4-(phenylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one], which is an unclassified herbicide, the dihedral angle between the plane of the phenyl and chlorobenzene rings is 19.9 (2)°. In the crystal, C—H...O hydrogen bonds link adjacent molecules, generating two-dimensional networks
Gihaeng Kang +3 more
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Crystal structure of oxadiargyl [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2015 In the title compound {systematic name: 5-tert-butyl-3-[2,4-dichloro-5-(prop-2-ynyloxy)phenyl]-1,3,4-oxadiazol-2(3H)-one}, C15H14Cl2N2O3, which is an oxadiazolone herbicide, the dihedral angle between the planes of the oxadiazolone and benzene rings is 65.84 (6)°.
Gihaeng Kang +3 more
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