Results 11 to 20 of about 20,494,608 (329)
CALYPSO: A method for crystal structure prediction [PDF]
Computer Physics Communications, 2012 We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions (e.g., pressure)
Yanchao Wang +3 more
semanticscholar +3 more sources
Crystal Structure of the Human Cannabinoid Receptor CB2.
Cell, 2019 The cannabinoid receptor CB2 is predominately expressed in the immune system, and selective modulation of CB2 without the psychoactivity of CB1 has therapeutic potential in inflammatory, fibrotic, and neurodegenerative diseases.
Xiaoting Li +23 more
semanticscholar +3 more sources
Crystal structure of Cas9 in complex with guide RNA and target DNA.
Cell, 2014 T. Yamano +13 more
semanticscholar +3 more sources
Science, 2020 Targeting a key enzyme in SARS-CoV-2 Scientists across the world are working to understand severe acute respiratory syndrome–coronavirus 2 (SARS-CoV-2), the virus that causes coronavirus disease 2019 (COVID-19). Zhang et al.
Linlin Zhang +8 more
semanticscholar +1 more source
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
openaire +3 more sources
Uncovering a Vital Band Gap Mechanism of Pnictides
Advanced Science, 2022 Pnictides are superior infrared (IR) nonlinear optical (NLO) material candidates, but the exploration of NLO pnictides is still tardy due to lack of rational material design strategies.
Jindong Chen +8 more
doaj +1 more source
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
openaire +3 more sources
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
openaire +3 more sources
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
openaire +3 more sources
Crystal Structure of an LSD-Bound Human Serotonin Receptor.
Cell, 2017 Daniel Wacker +12 more
semanticscholar +3 more sources