Results 241 to 250 of about 16,319 (283)

The luminescence of K2(NbO)2Si4O12

Journal of Alloys and Compounds, 1992
The luminescence of K2(NbO)2Si4O12 is described and discussed. It consists of a greenish emission below room temperature. The results are discussed in connection with the recently described crystal structure and the nonlinear optical properties of this compound.
G. Blasse, G.J. Dirksen, M.P. Crosnier, Y. Piffard   +3 more
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Superconductivity in the TiO and NbO systems

Journal of Low Temperature Physics, 1972
This paper presents electrical resistivity and superconductivity studies for the B1 (NaCl) structure oxides of titanium, vanadium, and niobium. In samples of nominal composition TiO x , VO x , and NbO x ,x was varied from 0.8 to 1.2.
J. K. Hulm, C. K. Jones, R. A. Hein, J. W. Gibson   +3 more
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The electronic structure of NbO: Theory and experiment

Solid State Communications, 1978
Abstract Experimental photoelectric- and X-ray emission spectra obtained from NbO are compared with the molecular orbital calculations of NbO 6 10− cluster using X α discrete variational method. The agreement between theory and experiment establishes the validity of the cluster approach to determine the electronic structure of the 4 d ...
M. Erbudak, V.A. Gubanov, E.Z. Kurmaev
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What is NBO analysis and how is it useful?

International Reviews in Physical Chemistry, 2016
Natural bond orbital (NBO) analysis is one of many available options for ‘translating’ computational solutions of Schrodinger’s wave equation into the familiar language of chemical bonding concepts. In this Review, we first address the title questions by describing characteristic features that distinguish NBO from alternative analysis methodologies (e ...
F. Weinhold, C.R. Landis, E.D. Glendening   +2 more
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Spectroscopy of NbO: Characterization of the Doublet Manifold

Journal of Molecular Spectroscopy, 1997
Doublet bands of NbO in the near infrared region have been observed in emission with FTS techniques using an electrodeless 2450 MHz discharge as a source. Transitions involving the vibrational levels v = 0-4 of a low-lying a2Delta state of configuration sigma2delta and four additional doublet states (c2Pi, d2Deltai, e2Phi, and f2Pii) have been recorded
, Launila, , Schimmelpfennig, , Fagerli, , Gropen, , Taklif, , Wahlgren   +5 more
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Многослойные наноструктуры Mg/NbO

2022
Работа выполнена при финансовой поддержке РФФИ (проект 15-02-05920).
Smirnov, A. N., Semenenko, K. I., Stognei, O. V., Sitnikov, A. V.   +3 more
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Non-covalent interactions – QTAIM and NBO analysis

Journal of Molecular Modeling, 2012
MP2(full)/6-311++G(3df,3pd) calculations were carried out on complexes linked through various non-covalent Lewis acid - Lewis base interactions. These are: hydrogen bond, dihydrogen bond, hydride bond and halogen bond. The quantum theory of ´atoms in molecules´ (QTAIM) as well as the natural bond orbitals (NBO) method were applied to analyze properties
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Hyperfine Splittings in the Optical Spectrum of NbO+

Nature, 1969
AN electronic system of the molecule NbO+ has been analysed and has been shown to be an unparalleled example of the coupling of electron and nuclear spins described as case aβ; that is, one in which the electronic momenta are tightly coupled to the internuclear axis while the nuclear spin is quantized in the laboratory frame1,2 (rather than in the ...
T. M. DUNN, K. M. RAO
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Experimental, quantum chemical and NBO/NLMO investigations of pantoprazole

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
The 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, S, Gunasekaran, T, Gnanasambandan, S, Seshadri   +3 more
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Spectroscopic properties, NLO, HOMO–LUMO and NBO of maltol

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014
Maltol (3-hydroxy-2-methyl-4pyrone) is widely known as metal ions chelator with many practical applications in catalysis, medicine and food chemistry. The FTIR and FT-Raman spectra of maltol have been recorded in the region 4000-400 and 4000-50 cm(-1), respectively.
V, Krishnakumar, D, Barathi, R, Mathammal, J, Balamani, N, Jayamani   +4 more
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