Zobrazeno 1 - 10
of 80
pro vyhledávání: '"Siyamak Shahab"'
Autor:
Siyamak Shahab, Masoome Sheikhi, Maksim Khancheuski, Hooriye Yahyaei, Hora Alhosseini Almodarresiyeh, Sadegh Kaviani
Publikováno v:
Main Group Chemistry. 22:115-128
In the present work, at first, DFT calculations were carried out to study the molecular structure of the tenofovir at B3LYP/MidiX level of theory and in the water as solvent. The HOMO/LUMO molecular orbitals, excitation energies and oscillator streng
Publikováno v:
Main Group Chemistry. 21:405-420
The adsorption of the Zejula drug on the surface of B12N12 nanocluster has studied using DFT and TD-DFT. The quantum calculations have performed at the M062X/6–311 + + G(d,p) level of theory in the solvent water. The adsorption of the Zejula from N
Publikováno v:
Main Group Chemistry. 21:353-371
In this research, a DFT calculation was performed for study to investigate the encapsulation of the anticancer drug Ibrance into CNT(8,8-7) by using M062X/6-311G* level of theory in the solvent water. TD-DFT method was used to compute the electronic
Publikováno v:
Main Group Chemistry. 21:69-84
The adsorption of Doxepin (DOX) drug on the surfaces of B12N12 and Al12N12 nanoclusters was studied by using DFT and TD-DFT calculations at the B3PW91 method and 6–31 + G* basis set in the solvent (water). The adsorption effect of the DOX drug on t
Autor:
Mikhail Atroshko, Masoome Sheikhi, Mehrnoosh Khaleghian, Siyamak Shahab, Mahin Ahmadianarog, Marina Murashko
Publikováno v:
Letters in Organic Chemistry. 19:298-313
For the first time in the present study, the non-bonded interaction of the Coniine (C8H17N) with carbon monoxide (CO) was investigated by density functional theory (DFT/M062X/6-311+G*) in the gas phase and solvent water. The adsorption of the CO over
Autor:
Masoome Sheikhi, Ebrahim Balali, Sultan Al Saud, Maksim Khancheuski, Sadegh Kaviani, Siyamak Shahab, Radwan Alnajjar
Publikováno v:
Bulletin of the Korean Chemical Society. 42:1446-1457
Autor:
S. N. Kurilkina, Vladimir Agabekov, A. A. Ryzhevich, Siyamak Shahab, Nikolai S. Kazak, A. I. Mit'kovets, V. N. Belyi, A. G. Mashchenko
Publikováno v:
Journal of Applied Spectroscopy. 88:816-824
A polarizing light beam splitter is created in the form of two Dove prisms of BK7 glass with a multilayer thin-fi lm coating made of two periodic substructures between them. The number of layers of Nb2O5 and SiO2 in each structure and their thickness
Synthesis, DFT Study and Bioactivity Evaluation of New Butanoic Acid Derivatives as Antiviral Agents
Autor:
Siyamak Shahab
Publikováno v:
Biointerface Research in Applied Chemistry. 12:3522-3539
In the present work, at first, density functional theory (DFT) calculations were utilized for the molecular design of the four new butanoic acid derivatives at B3LYP/6-31+G(d) level of theory. After DFT calculations, synthesis, FT-IR, 1H NMR, and 13C
Autor:
Masoome Sheikhi, Darya Novik, Kseniya Sirotsina, Hanna Yurlevich, Evgeni Kvasyuk, Aliaksei G. Sysa, Radwan Alnajjar, Siyamak Shahab, Aleksandra Strogova
Publikováno v:
Letters in Organic Chemistry. 18:465-476
In this research, the four pyrimidine derivatives have been studied by using density functional theory (DFT/B3LYP/6-31G*) in solvent water for the first time. After quantum-chemical calculations, the title compounds have been synthesized. The electro
Autor:
Siyamak Shahab, Mahin Ahmadianarog, Masoome Sheikhi, Elnaz Sarabadani Tafreshi, Sadegh Kaviani, Fatemeh Azarakhshi
Publikováno v:
Bulletin of the Korean Chemical Society. 42:878-888