Results 11 to 20 of about 36,786 (128)
Ultra-high permeable phenine nanotube membranes for water desalination [PDF]
, 2022 Nanopore desalination technology hinges on high water-permeable membranes which, at the same time, block ions efficiently. In this study, we consider a recently synthesized [Science 363, 151-155 (2019)] phenine nanotube (PNT) for water desalination ...
Maiti, Prabal K. +3 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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Benchmarking GW against exact diagonalization for semi-empirical models [PDF]
, 2009 We calculate groundstate total energies and single-particle excitation energies of seven pi conjugated molecules described with the semi-empirical Pariser-Parr-Pople (PPP) model using self-consistent many-body perturbation theory at the GW level and ...
A. L. Fetter +4 more
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Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory [PDF]
, 2008 Two different adsorption configurations of benzene on the Si(001)-(2 x 1) surface, the tight-bridge and butterfly structures, were studied using density functional theory.
Bengt I. Lundqvist +5 more
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First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals [PDF]
, 2010 Standard implementations of density functional theory (DFT) describe well strongly bound molecules and solids but fail to describe long-range van der Waals attractions.
Goddard, William A., III, Liu, Yi
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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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The Properties of Pure Liquids [PDF]
, 1953 By a semiempirical approach, a method is found to calculate the specific heat of a normal pure liquid at constant pressure form the specific heat of the gaseous state at the same temperature.
Tsien, H. S.
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Poly[[octaaqua-μ4-(benzene-1,2,4,5-tetracarboxylato)-dicobalt(II)] octahydrate]
Acta Crystallographica Section E, 2013 The title polymeric coordination compound, {[Co2(C10H2O8)(H2O)8]·8H2O}n, was obtained by slow diffusion of a dilute aqueous solution of CoCl2 and the sodium salt of benzene-1,2,4,5-tetracarboxylic acid (H4btec) through an agar–agar gel bridge ...
Thierry Roisnel +4 more
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