Results 1 to 10 of about 515,767 (328)
Reactions of copper(II) bromide with 2,6-diacetylpyridine bis(phenyl-hydrazone) (L)-molecular and crystal structure of L and its mixed-valence complex [CuIIL2][CuI2Br4] [PDF]
Journal of the Serbian Chemical Society, 2022 Utilizing X-ray crystallography, the crystal and molecular structures of 2,6-diacetylpyridine bis(phenylhydrazone) (L) were determined. The energetics of the intermolecular interactions in the crystal structure were assessed with computational methods ...
Rodić Marko V. +8 more
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Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies [PDF]
Chemical Review and Letters, 2020 < p>In this research, the performance of single-walled carbon nanotube (SWCN) as a sensor and nanocarrier for procarbazine (PC) was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations.
Mohammad Reza Jalali Sarvestani +2 more
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Theory study of H2O adsorbed TiO2 (110) surface: structural and electronic properties [PDF]
MATEC Web of Conferences, 2022 There are three main crystal forms of TiO2 in nature: rutile, anatase and brookite. In this paper, the GGA-PBE method of density functional theory was used to study the H2O molecules adsorbed (110) surface of these three kinds of titanium dioxide.
Zhong Siying +3 more
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An approach for electrical harmonic analysis based on interpolation DFT [PDF]
Archives of Electrical Engineering, 2022 The discrete Fourier transform (DFT) is the main method of electrical harmonic analysis since it’s easily realized in an embedded system. But there were some difficulties in performing synchronized sampling.
Lina Jiao, Yang Du
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A perturbative approximation to DFT/MRCI: DFT/MRCI(2)
The Journal of Chemical Physics, 2022 We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) approach. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate perturbation theory (QDPT) and the Epstein–Nesbet partitioning to the DFT/MRCI Hamiltonian matrix.
Neville, Simon P., Schuurman, Michael S.
openaire +4 more sources
Green Chemistry Letters and Reviews, 2021 The anticorrosion potency of Sabic mild steel (MS) in 0.5 M H2SO4 solution was enhanced by three synthetic non-ionic surfactants (NI Surf.) containing pyridine and pyrimidine derivatives.
Metwally Abdallah +5 more
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Theoretical Study of Chemical Properties of Fulleromethyldopa and Derivatives [PDF]
International Journal of New Chemistry, 2018 In recent years, many studies have been done on structure of fullerene derivatives as medicine nano-carrier compounds. In this work mechanical quantum calculations in theory level of B3lyp/6-31g* and HF/6-31G in the gas phase were performed on ...
Mandana Pirahan Foroush +1 more
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Indonesian Journal of Chemistry, 2022 The corrosion inhibition performance of 4-hydrocoumarin derivatives has been studied using weight loss, electrochemical impedance spectroscopy, potentiodynamic polarization, and electrochemical frequency modulation techniques.
Saprizal Hadisaputra +2 more
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Beilstein Journal of Organic Chemistry, 2022 The first synthesis of 2-amino-3,4-dihydroxycyclooctane-1-carboxylic acid, methyl 6-hydroxy-9-oxo-8-oxabicyclo[5.2.1]decan-10-yl)carbamate, and 10-amino-6-hydroxy-8-oxabicyclo[5.2.1]decan-9-one starting from cis-9-azabicyclo[6.2.0]dec-6-en-10-one is ...
İlknur Polat +3 more
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