Výsledky vyhledávání - "H. A. Almodarresiyeh"

DFT Calculations and In silico Study of Chlorogenic, Ellagic and Quisqualic acids as Potential Inhibitors of SARS-CoV-2 Main Protease Mpro

Autor: S. Shahab, H. A. Almodarresiyeh, M. Sheikhi, S. A. Saud, S. Kaviani

Publikováno v: Biointerface Research in Applied Chemistry. 12:61-73

In the present work, at first, density functional theory calculations were performed to investigate the molecular structure of the Chlorogenic, Ellagic, and Quisqualic acids by CAMB3LYP/MidiX level of theory. A detail of quantum molecular descriptors

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a3b6f28282045778d58b7555acc4a0a7
https://doi.org/10.33263/briac121.061073

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Photochromic properties of the N-Salicylideneaniline in Polyvinyl Butyral matrix: Experimental and theoretical investigations

Autor: H. A. Almodarresiyeh, Fatemeh Haji Hajikolaee, Mahsa Mashayekhi, M. Aharodnikova, Rakesh Kumar, Liudmila Filippovich, Siyamak Shahab

Publikováno v: Journal of Molecular Structure. 1134:530-537

In the present work, isomerization, photophysical properties, thermal conductivity (λ) and spectral study of the N -Salicylideneaniline: 2-[(E)-(phenylimino)methyl]phenol (SA) under the action of UV radiation in the Polyvinyl Butyral (PVB) matrix we

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::587664d5bfed369b9676446ceef22215
https://doi.org/10.1016/j.molstruc.2016.12.038

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Geometry optimization and excited state properties of the new symmetric (E)-Stilbene derivative for application in thermostable polarizing PVA-films: A combined experimental and DFT approach

Autor: Liudmila Filippovich, Fatemeh Haji Hajikolaee, Rakesh Kumar, Mahdieh Darroudi, Siyamak Shahab, Mahsa Mashayekhi, H. A. Almodarresiyeh

Publikováno v: Journal of Molecular Structure. 1119:423-430

In the present work, quantum–chemical calculations used for the structural analysis of the new symmetric (E)-Stilbene derivative: (Potassium 2,2′-((ethane-1,2-diylbis(4,1-phenylene))bis(azanediyl))diacetate) (P) (Trans isomer) using DFT/B3LYP/Lan

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0de393a117498e7ed136b4285795f0d0
https://doi.org/10.1016/j.molstruc.2016.04.092

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Broad band thermostable polarizing film based on poly (vinyl alcohol), a quinoline derivative and ZnO nanoparticles

Autor: H. A. Almodarresiyeh, Rakesh Kumar, Vladimir Agabekov, Siyamak Shahab, Anatoliy Lugovsky, Liudmila Filippovich

Publikováno v: RSC Advances. 6:42062-42068

In the present study, for the first time on the basis of polyvinyl alcohol (PVA), dichroic dyes: (sodium 4-[(4E)-4-[(2E)-2-(2-chloro-3-{(E)-2-[1-(4-sulfonatobutyl)quinolinium-4-yl]ethenyl}-2,3-dihydro-1H-inden-1-ylidene)ethylidene]quinolin-1(4H)-yl]b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::edad4d78704855722898d61c4c8407fe
https://doi.org/10.1039/c6ra03548e

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A study of molecular structure, UV, IR, and 1H NMR spectra of a new dichroic dye on the basis of quinoline derivative

Autor: Mahdieh Darroudi, Rakesh Kumar, Siyamak Shahab, H. A. Almodarresiyeh

Publikováno v: Journal of Molecular Structure. 1088:105-110

In this study, the structure and some molecular properties of a new substance sodium 4-[(4E)-4-[(2E)-2-(2-chloro-3-{(E)-2-[1-(4-sulfonatobutyl)quinolinium-4-yl]ethenyl}-2,3-dihydro-1H-inden-1-ylidene)ethylidene]quinolin-1(4H)-yl]butane-1-sulfonate (

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::eab520f86ce36bc590e5b38402255763
https://doi.org/10.1016/j.molstruc.2015.01.047

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Anisotropy (optical, electrical and thermal conductivity) in thin polarizing films for UV/Vis regions of spectrum: Experimental and theoretical investigations

Autor: H. A. Almodarresiyeh, Rakesh Kumar, Siyamak Shahab, Hooriye Yahyaei, Liudmila Filippovich, Mostafa Yousefzadeh Borzehandani, Masoome Sheikhi, E. A. Dikusar, Radwan Alnajjar

Publikováno v: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 192

In the present work, the quantum theoretical calculations of the molecular structures of the three newly synthesized azomethine dyes: have been predicted using Density Functional Theory (DFT) in solvent dimethylformamide (DMF). The geometries of the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce28da8c4868d10c2f473e4e4edf2937
https://pubmed.ncbi.nlm.nih.gov/29179085

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Calculation of UV, IR, and NMR Spectra of Diethyl 2,2′-[(1,1′-Biphenyl)-4,4′-Diylbis(Azanediyl)]Diacetate

Autor: V. M. Zelenkovsky, Vladimir Agabekov, Siyamak Shahab, N. G. Ariko, H. A. Almodarresiyeh, L. N. Filippovich

Publikováno v: Journal of Applied Spectroscopy. 81:31-36

Introduction. We previously developed o lm polarizers based on polyvinyl alcohol (PVA) and organic dichroic dyes that absorbed over a broad spectral range (350–680 nm) [1]. The development of novel technical processes in the electronics industry ha

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e44e07d0d130b3cd0a47a8441fabbeac
https://doi.org/10.1007/s10812-014-9882-0

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Electronic Structure and Absorption Spectra of Sodium 2-Hydroxy-5-({2-Methoxy-4[(4-Sulfophenyl)Diazenyl]Phenyl}Diazenyl)Benzoate

Autor: Vladimir Agabekov, Siyamak Shahab, H. A. Almodarresiyeh, V. M. Zelenkovsky

Publikováno v: Journal of Applied Spectroscopy. 81:161-163

The electronic structure and geometry of the synthesized azodye sodium 2-hydroxy-5-({2-methoxy-4[(4-sulfophenyl) diazenyl]phenyl}diazenyl)benzoate (M12) were calculated theoretically by an ab initio Hartree–Fock method in basis set 6-31G. The natur

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0ecbaa11fd6c988f3874d49cb88fc624
https://doi.org/10.1007/s10812-014-9903-z

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