Results 1 to 10 of about 527,698 (329)

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., Radanović Mirjana M., Gazdić Dragana V., Leovac Vukadin M., Barta-Holló Berta, Raičević Vidak, Belošević Svetlana K., Krüger Biljana, Vojinović-Ješić Ljiljana S.   +8 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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Oxovanadium(IV) complexes of the pyridoxal Schiff bases: Synthesis, experimental and theoretical characterizations, QTAIM analysis and antioxidant activity [PDF]

Journal of the Serbian Chemical Society, 2020
Two vanadyl complexes of the pyridoxal Schiff bases have been newly synthesized and characterized by several experimental methods, where the 4,4′-[1,4-butanediylbis-[(E)-nitrilomethylidyne])bis[5-hydroxy-6-methyl- -3-pyridinemethanol] and trans-4,4′-[1,2-
Ghorbani Parisa, Ali Beyramabadi S., Homayouni-Tabrizi Masoud, Yaghmaei Parichehreh   +3 more
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Copper Corrosion Protection by 4-Hydrocoumarin Derivatives: Insight from Density Functional Theory, Ab Initio, and Monte Carlo Simulation Studies

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, Agus Abhi Purwoko, Saprini Hamdiani   +2 more
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Improve correlation matrix of Discrete Fourier Transformation technique for finding the missing values of MRI images

Mathematical Biosciences and Engineering, 2022
Missing values in the k-NN algorithm are a significant research concern, especially in low-grade tumours and CSF fluid, which are commonly identified in MRI scans.
Soobia Saeed, Habibollah Haron, NZ Jhanjhi , Mehmood Naqvi , Hesham A. Alhumyani, Mehedi Masud   +5 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, Roya Ahmadi, Behnam Farhang Rik   +2 more
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Theoretical investigation of fullerene nano carrier anti-cancer drug delivery of Azacitidine [PDF]

Nanochemistry Research, 2023
Azacitidine, known under the brand Vidaza, has therapeutic applications for several health complications, including myelodysplastic syndrome, myeloid leukemia, and juvenile myelomonocytic leukemia.
Niloofar Jafari, Sayed Ali Ahmadi, Razieh Razavi   +2 more
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ENERGIES AND VIBRATIONAL MODES OF SPECIES FORMED BYDEHYDROGENATION OF CH4IN PRESENCE OF O2OVER Cr2O3(0001)

Anales (Asociación Física Argentina), 2021
In this work we perform a theoretical study of dehydrogenation process of CH4on O2– in both molecular and dis-sociative states - previously adsorbed on Cr2O3(0001). Calculations are based on Density Functional Theory (DFT).
S. N. Hernández Guiance, I. D. Coria, I. M. Irurzun   +2 more
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ALKALI METAL DOPED FULLERENE AS HYDROGEN STORAGE: A DFT STUDY [PDF]

Journal of Sustainable Energy, 2021
Fossil fuels are limited and unsafe for environment due to carbon emission. To minimize the dependence on fossil fuel hydrogen has been accepted as a supreme energy carrier.
SK. DAS, M. R. HOSSAINM, K. HOSSAIN, J.I. KHANDAKER, F. AHMED   +4 more
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Copper(ii) complexes supported by modified azo-based ligands: Nucleic acid binding and molecular docking studies

Open Chemistry, 2022
Two new copper(ii) complexes [CuL1] (1) and [CuL2] (2) derived from azo-based ligands 2-hydroxy-5-p-tolylazo-benzaldehyde (HL1) and 1-(2-hydroxy-5-p-tolylazo-phenyl)-ethan-one (HL2) were synthesized.
Tripathi Mamta, Asatkar Ashish Kumar, Antony Stalin, Dash Mrinal Kanti, Roymahapatra Gourisankar, Pande Rama, Sarkar Avijit, Aldakheel Fahad M., Binshaya Abdulkarim S., Alharthi Nahed S., Alaofi Ahmed L., Alqahtani Mohammed S., Syed Rabbani   +12 more
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