Results 31 to 40 of about 49,182 (344)
Electron trapping at point defects on hydroxylated silica surfaces [PDF]
, 2007 The origin of electron trapping and negative charging of hydroxylated silica surfaces is predicted based on accurate quantum-mechanical calculations. The calculated electron affinities of the two dominant neutral paramagnetic defects, the nonbridging ...
Giordano, L +3 more
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Journal of Molecular Modeling, 2020 Local nature of the boron-nitrogen (BN) bonding with different formal multiplicities (B≡N, B=N, B-N) have been investigated for 25 experimentally established organoboron molecules in both real and the Hilbert space, using topological analysis of electron
Grzegorz Mierzwa, A. Gordon, S. Berski
semanticscholar +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2023 The title compound, C32H28F2N2O2, a highly functionalized tetrahydropyridine, was synthesized by a one-pot multi-component reaction of 4-fluoroaniline, ethyl acetoacetate and benzaldehyde at room temperature using sodium lauryl sulfate as a catalyst. The
Ravi Bansal +2 more
doaj +1 more source
An Experimental and Theoretical Study on Bicyclo-3,4-Dihydropyrimidinone Derivative: Synthesis and DFT Calculation [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2020 We report here an efficient and green method for fused Biginelli condensation reaction of aldehydes, cyclopentanone, and urea catalyzed by nano ZrO2-SO3H under solvent-free conditions.
Noshin Seif +3 more
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Orbital: The Electronic Journal of Chemistry, 2016 In this work, density functional calculations at BHandHLYP/6-311++G(d,p) theoretical level of structural parameters, electronic properties and vibration modes of the C2H2∙∙∙HCN∙∙∙HF and C2H4∙∙∙HCN∙∙∙HF T-shaped hydrogen complexes is presented. As is well-
Danilo Guimarães do Rego +1 more
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Interaction of Crizotinib (as an anti lung cancer drug) on Pure, Boron-Doped, and Carboxylated C60 Fullerene: Based on Density Functional Theory [PDF]
Journal of Water and Environmental Nanotechnology, 2020 Notwithstanding the enormous benefit of crizotinib, as anti lung cancer, severe toxicity as side effects are the main problem for this drug. In this research, the interaction of crizotinib over NH2 agent with C60 fullerene, boron-doped fullerene (C59B ...
Ashrafsadat Ghasemi +2 more
doaj +1 more source
Oxidation of Nb(110): atomic structure of the NbO layer and its influence on further oxidation
Scientific Reports, 2020 NbO terminated Nb(110) and its oxidation are examined by scanning tunneling microscopy and spectroscopy (STS). The oxide structures are strongly influenced by the structural and electronic properties of the underlying NbO substrate. The NbO is terminated
Kuanysh Zhussupbekov +9 more
semanticscholar +1 more source
Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass [PDF]
, 2013 The Extended Czjzek Model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, $\mathrm{NaPO_3}$) obtained by Molecular Dynamics (MD) simulations.
Caër, Gérard Le +6 more
core +3 more sources
The effect of oxidation state on the viscosity of melts in the system Na2O-FeO-Fe2O3-SiO2 [PDF]
, 1987 The viscosities of two melts in the system Na2O-FeO-Fe2O3-SiO2 have been measured as a function of oxidation state. The experiments were conducted by concentric-cylinder viscometry, on melts equilibrated with gas mixtures in a vertical tube, gas-mixing ...
Dingwell, Donald B., Virgo, David
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Crystals, 2020 The Zn(II) complex of salen-like scaffold [Zn(sal)](H2O) was synthesized and characterized by elemental analysis, IR, UV–Vis, and 1H-NMR spectroscopic techniques. The structure of complex was confirmed by single crystal X-ray diffraction studies.
M. Usman +7 more
semanticscholar +1 more source