Results 41 to 50 of about 17,005 (204)
Second-order pertubation analysis of Fock-matrix in NBO analysis of Anth-2.
, 2021 Second-order pertubation analysis of Fock-matrix in NBO analysis of Anth-2.
Hazri Bakhtiar (9601194) +5 more
core +1 more source
Photocatalytic activity in graded off-valent cations substituted NaNbO3
HeliyonThis study investigates the impact of off-valent doping on the photocatalytic properties of NaNbO3 concerning the degradation of Methylene Blue. Compositions with x values of 0.00 (representing pure NaNbO3, denoted as NBO) and 0.05 within the material ...
Rajbala Nain, R.K. Dwivedi
doaj +1 more source
Orbital: The Electronic Journal of Chemistry, 2017 A theoretical study of the structural parameters, electronic properties and vibration modes of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl complexes. The great particularity of these complexes is the O–Cl s-hole, which is considered a proton donor center due to ...
Boaz Galdino de Oliveira
doaj +1 more source
The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods [PDF]
, 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
Mierzwa, G., Berski, S., Gordon, A.J.
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Thermally activated epitaxy of NbO
Physical Review MaterialsTo appear in PR ...
Sandra Glotzer +2 more
openaire +2 more sources
Synthesis, Characterisation, Crystal Structure, DFT, and Hirshfeld Surface Study of a Slightly Distorted Tetrahedral Zn(II) Complex Based on Triphenylphosphanol [PDF]
Iranian Journal of Chemistry & Chemical EngineeringAn intriguing novel complex, [ZnCl2(Ph3POH)2], containing two equivalents of triphenylphosphanol (Ph3POH), was synthesized by reacting anhydrous ZnCl2 with triphenylphosphine in methanol, yielding a dichlorobis(triphenylphosphanol)-zinc(II) complex with ...
Karwan Ali, Nabil Fakhre, Salim Saber
doaj +1 more source
, 2015 By using solid-state O-17 NMR spectroscopy, we provide the first direct experimental evidence for bonds between Al and non-bridging oxygen (NBO) ions in aluminosilicate glasses based on rare-earth (RE) elements, where RE = {Lu, Sc, Y}.
Jaworski, Aleksander, +2 more
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Adsorption behavior of the Al- and Ga-doped B12N12 nanocages on COn (n=1, 2) and HnX (n=2, 3 and X=O, N): A comparative study [PDF]
Chemical Review and Letters, 2019 In this work, density functional theory (DFT) calculations at the M06-2X/6-31+G* level are performed to the adsorption of COn (n=1, 2) and HnX (n=2, 3 and X=O, N)molecules onto pristine as well as Al- and Ga-doped B12N12 nanocages. We study the effect of
Hwda Ghafur Rauf +3 more
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STEM EBIC Mapping of the Metal-Insulator Transition in Thin-film NbO2 [PDF]
, 2017 STEM EBIC mapping of the metal-insulator transition in thin-film ...
David Lederman (1410430) +20 more
core +1 more source
Journal of Advanced Research in Natural and Applied SciencesThe molecular structure of 4-(2-(4-bromophenyl)hydrazineylidene)-3,5-diphenyl-4h-pyrazole (BHDH) molecule, which is a pyrazole derivative, was investigated theoretically using the Gaussian 09 program according to the Moller-Plesset (MP2) method.
Kenan Gören +3 more
doaj +1 more source