Results 11 to 20 of about 18,341,611 (236)
Insightful classification of crystal structures using deep learning [PDF]
Nature Communications, 2018 Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and analytics.
Ghiringhelli, L. M. +3 more
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Science and Technology of Advanced Materials: Methods, 2022 Main modern approaches to the topological representation of crystal structures of different chemical classes are overviewed. The problem of automated generation and analysis of such representations is discussed, and a new free web service is presented ...
A. P. Shevchenko +3 more
semanticscholar +1 more source
Crystal structure of oxamyl [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2016 The title compound, C7H13N3O3S [systematic name: (Z)-methyl 2-dimethylamino-N-(methylcarbamoyloxy)-2-oxoethanimidothioate], is an oxime carbamate acaride, insecticide and nematicide. The asymmetric unit comprises two independent molecules,AandB. The dihedral angles between the mean planes [r.m.s.
Eunjin Kwon +3 more
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Crystal structure of cyclosulfamuron [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2015 The title compound (systematic name: 1-{[2-(cyclopropylcarbonyl)anilino]sulfonyl}-3-(4,6-dimethoxypyrimidin-2-yl)urea), C17H19N5O6S, is a pyrimidinylsulfonylurea herbicide. The dihedral angles between the mean planes of the central benzene ring and the cyclopropyl and pyrimidinyl rings are 75.32 (9) and 88.79 (4)°, respectively.
Gihaeng Kang +3 more
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Crystal structure of tolylfluanid [PDF]
Acta Crystallographica Section E Structure Reports Online, 2014 The title compound, C10H13Cl2FN2O2S2{systematic name:N-[(dichlorofluoromethyl)sulfanyl]-N′,N′-dimethyl-N-p-tolylsulfamide}, is a well known fungicide. The dihedral angle between the mean plane of the dimethylamino group and that of the benzene ring is 32.3 (3)°.
Seonghwa Cho +3 more
openaire +3 more sources
Crystal structure of ruthenocenecarbonitrile [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2015 The molecular structure of ruthenocenecarbonitrile, [Ru(η5-C5H4C[triple-bond]N)(η5-C5H5)], exhibits point group symmetrym, with the mirror plane bisecting the molecule through the C[triple-bond]N substituent. The RuIIatom is slightly shifted from the η5-C5H4centroid towards the C[triple-bond]N substituent.
Strehler, Frank +2 more
openaire +4 more sources
REFMAC5 for the refinement of macromolecular crystal structures
Acta Crystallographica Section D: Biological Crystallography, 2011 The general principles behind the macromolecular crystal structure refinement program REFMAC5 are described.
G. Murshudov +8 more
semanticscholar +1 more source
Crystal Structures of Furazanes
Crystals, 2015 Several nitrogen-rich salts of 3-nitramino-4-nitrofurazane and dinitraminoazoxyfurazane were synthesized and characterized by various spectroscopic methods.
Thomas M. Klapötke +2 more
doaj +1 more source
Predicting the Volumes of Crystals [PDF]
, 2017 New crystal structures are frequently derived by performing ionic substitutions on known crystal structures. These derived structures are then used in further experimental analysis, or as the initial guess for structural optimization in electronic ...
Chu, Iek-Heng +4 more
core +2 more sources
Photonic Crystal Laser Accelerator Structures [PDF]
, 2003 Photonic crystals have great potential for use as laser-driven accelerator structures. A photonic crystal is a dielectric structure arranged in a periodic geometry.
Cowan, Benjamin +2 more
core +2 more sources