Results 311 to 320 of about 49,182 (344)
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Neutron radiation damage in NbO single crystals
Radiation Effects, 1977Abstract The effect of neutron irradiation and subsequent recovery has been studied for NbO single crystals of a defective NaCl structure containing 25% vacancies of niobium and oxygen. A very large increase (about 1%) in the lattice constant is observed after irradiation of 1.5 × 1019 and 1 × 1020 nvt (> 1 MeV).
S. Yamaguchi +4 more
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Organometallics, 2018
Natural bond orbital (NBO) analysis obtained from density functional theory (DFT) calculations on the intermediates and transition states in the ambiphilic metal–ligand activation/concerted metalation deprotonation (AMLA/CMD) mechanism for the ...
M. Sajjad +3 more
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Natural bond orbital (NBO) analysis obtained from density functional theory (DFT) calculations on the intermediates and transition states in the ambiphilic metal–ligand activation/concerted metalation deprotonation (AMLA/CMD) mechanism for the ...
M. Sajjad +3 more
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NBO and AIM analyses of the anomeric effect in fluoromethanthiol
Journal of Molecular Structure: THEOCHEM, 2006Abstract The origin of generalized anomeric effect in fluoromethanthiol, CH2FSH, has been investigated by means of ab initio calculations and Natural Bond Orbital (NBO) and Atoms In Molecules (AIM) analyses. The calculated energy data at various computational levels show that the electron correlation increases the relative energy of less stable ...
Ali Ebrahimi +3 more
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The potassium niobyl cyclotetrasilicate K2(NbO)2Si4O12
Journal of Solid State Chemistry, 1992Abstract The single-phase compound K2(NbO)2Si4O12 was prepared by solid-state reaction. It crystallizes in the tetragonal system, space group P4bm with a = 8.7404(8)A and c = 8.136(1)A, Z = 2. The structure was determined from 484 reflections collected with a Nonius CAD4 diffractometer with MoKα radiation.
Alain Verbaere +4 more
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Многослойные наноструктуры Mg/NbO
2022Работа выполнена при финансовой поддержке РФФИ (проект 15-02-05920).
Smirnov, A. N. +3 more
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Electrical properties of NbO in high magnetic fields
Journal of Solid State Chemistry, 1973Abstract The resistivity and Hall coefficients of polycrystalline samples, single crystals, and doped specimens of NbOx (0.98 ⩽ x ⩽ 1.02) were measured in magnetic fields up to 160 kG at 4.2, 78, and 295 K. The material is found to be an excellent conductor.
Jurgen M. Honig +2 more
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DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole – Electron analyses of tolcapone
, 2021Antony Danish Isravel +3 more
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Experimental, quantum chemical and NBO/NLMO investigations of pantoprazole
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015The complete vibrational assignment and analysis of the fundamental modes of pantoprazole (PPZ) was carried out using the experimental FT-IR, FT-Raman and UV-Vis data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the DFT-B3LYP gradient
P. Rajesh +3 more
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NbO/Nb2O5 core–shells by thermal oxidation
Journal of the European Ceramic Society, 2013Abstract Niobium oxides have been reported as an alternative to tantalum, and its oxide, for the production of capacitors, but these materials still require a further and exhaustive study. Understanding the dynamics of the oxidation process from NbO to Nb 2 O 5 is essential to explain and control the properties of a niobium oxide based capacitors ...
C. Nico +6 more
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