Results 1 to 10 of about 65,509 (236)
Computation, 2022 The interest for properties of clusters deposited on surfaces has grown in recent years. In this framework, the Density Functional based Tight Binding (DFTB) method appears as a promising tool due to its ability to treat extended systems at the quantum ...
Mathias Rapacioli, Nathalie Tarrat
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Nanomaterials, 2021 Carbon nanomaterials, such as carbon nanotubes (CNTs) and graphene sheets (GSs), have been adopted as resonators in vibration-based nanomechanical sensors because of their extremely high stiffness and small size.
Xiao-Wen Lei, Kazuki Bando, Jin-Xing Shi
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Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates [PDF]
Journal of the Serbian Chemical Society, 2000 Hofmann type clatharates are host-guest compounds with the general formula M(NH3)2M'(CN)4·2G, in which M(NH3)2M'(CN)4 is the host lattice and G is benzene, the guest molecule.
VLADIMIR M. PETRUSEVSKI +3 more
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Poly[[diaqua(μ8-benzene-1,2,4,5-tetracarboxylato)calciumzinc] monohydrate]
Acta Crystallographica Section E, 2012 In the title complex, {[CaZn(C10H2O8)(H2O)2]·H2O}n, the ZnII ion is coordinated by four O atoms from four benzene-1,2,4,5-tetracarboxylate anions in a distorted tetrahedral geometry.
Yong-Yan Jia, Bo Chen, Yu-Xia Yuan
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A co-crystal between benzene and ethane: a potential evaporite material for Saturn's moon Titan
IUCrJ, 2016 Using synchrotron X-ray powder diffraction, the structure of a co-crystal between benzene and ethane formed in situ at cryogenic conditions has been determined, and validated using dispersion-corrected density functional theory calculations.
Helen E. Maynard-Casely +4 more
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Acta Crystallographica Section E, 2013 The crystal structure of the title compound, [Cd(C7H5O3)2(C6H6NO)2(H2O)2]·2[Cd(C7H5O3)2(C6H6NO)(H2O)2]·4H2O, consists of two kinds of CdII complexes (A and B) and lattice water molecules.
Nagihan Çaylak Delibaş +2 more
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N′-[(E)-5-Bromo-2-hydroxy-3-methoxybenzylidene]benzohydrazide monohydrate
Acta Crystallographica Section E, 2013 The title compound, C15H13BrN2O3·H2O, exists in an E conformation with respect to the azomethane C=N double bond. The benzene and phenyl rings form dihedral angles of 0.46 (2) and 4.90 (3)°, respectively with the central C(=O)N2C ...
M. R. Prathapachandra Kurup +2 more
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Acta Crystallographica Section E, 2011 In the title compound, [Ni(C9H4O6)(C12H12N2)(H2O)2]·7H2O, the NiII atom is six-coordinated by two O atoms from a chelating carboxylate group of a 5-carboxybenzene-1,3-dicarboxylate ligand, two O atoms of two water molecules and two N atoms from ...
Wen-Wen Shan +2 more
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Ammonium 2-(3,4-dimethylbenzoyl)benzoate dihydrate
Acta Crystallographica Section E, 2013 In the anion of the title compound, NH4+·C16H13O3−·2H2O, the benzene rings are twisted with respect to each other by 73.56 (10)°. In the crystal, extensive N—H...O and O—H...O hydrogen bonds link the cations, anions
Ming-Hui Zhang +2 more
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Acta Crystallographica Section E: Crystallographic Communications, 2015 The asymmetric unit of the title compound, C18H23N2O+·NO3−·0.5H2O, contains two independent 4-{4-[ethyl(2-hydroxyethyl)amino]styryl}-1-methylpyridin-1-ium cations, two nitrate anions and one lattice water molecule.
Hui Zhang +3 more
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