Results 21 to 30 of about 4,947,350 (304)
Crystal structure of fluroxypyr [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2016 In the title pyridine herbicide {systematic name: 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid}, C7H5Cl2FN2O3, the mean plane of the carboxylic acid substituent and the pyridyl ring plane subtend a dihedral angle of 77.5 (1)°. In the crystal, pairs of O—H...O hydrogen bonds form inversion dimers withR22(8) ring motifs.
Hyunjin Park +3 more
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Novel inorganic crystal structures predicted using autonomous simulation agents [PDF]
, 2022 We report a dataset of 96,962 new crystal structures discovered and computed using our previously published autonomous, density functional theory (DFT) based, active-learning workflow named CAMD (Computational Autonomy for Materials Discovery). Of these,
Weike, Ye +3 more
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crystIT: Complexity and Configurational Entropy of Crystal Structures via Information Theory [PDF]
, 2020 The information content of a crystal structure as conceived by information theory has recently proved as an intriguing approach to calculate the complexity of a crystal structure within a consistent concept. Given the relatively young nature of the field,
Clemens, Kaußler, Gregor, Kieslich
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Crystal structure of mandipropamid [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2015 In the title compound, C23H22ClNO4(systematic name: (RS)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-ynyloxy)acetamide), an amide fungicide, the dihedral angle between the chlorobenzene and benzene rings is 65.36 (6)°.
Hyunjin Park +3 more
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What can electron microscopy tell us beyond crystal structures? [PDF]
, 2016 WZ thanks Professor Jun Yuan for a useful discussion during the revision of this article. The authors wish to thank EPSRC for financial support to the electron microscopy facility (No. EP/F019580/1) and a Platform grant (No. EP/K015540/1).
Zhou, Wuzong +2 more
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Nicotinamide: Seven New Polymorphic Structures Revealed by Melt Crystallization and Crystal Structure Prediction [PDF]
, 2020 Here, we reported nicotinamide (NIC), a long-known vitamin, was revealed in fact to be a highly polymorphic compound with nine solved single-crystal structures by performing melt crystallization.
Baimei, Shi +8 more
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Deep Learning Classification of Crystal Structures Utilizing Wyckoff Positions
, 2022 In materials science, crystal lattice structures are the primary metrics used to measure the structure–property paradigm of a crystal structure.
Hanan Ahmed Hosni Mahmoud +1 more
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Crystal Structure of ‘Gammexane' [PDF]
Nature, 1948 THE crystal structure of γ-benzenehexachloride, the insecticide ‘Gammexane', has been determined by X-ray analysis (Weissenberg diagram) in the usual way of trial and error, starting from Patterson data and supported by repeated Fourier syntheses. Cell dimensions: a = 8·5 A.; b = 10·3 A.; c = 13·9 A. ; β = 121°.
G. W. VAN VLOTEN +3 more
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Crystal structure prediction based on density functional theory [PDF]
, 2014 The atomic arrangements in solids fundamentally govern the physical properties of a material. In solid state physics, resolving the crystal structure is therefore one of the key approaches when investigating novel materials. However, experimental methods
Amsler, Maximilian Kei
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The crystal structure of cyclin A [PDF]
Structure, 1995 Eukaryotic cell cycle progression is regulated by cyclin dependent protein kinases (CDKs) whose activity is regulated by association with cyclins and by reversible phosphorylation. Cyclins also determine the subcellular location and substrate specificity of CDKs.
Brown NR +8 more
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