A5008064517- Boron and Carbon Nanomaterials Research
- Metal complexes synthesis and properties
- Boron Compounds in Chemistry
- Nonlinear Optical Materials Research
- Fullerene Chemistry and Applications
- Molecular Sensors and Ion Detection
- Advancements in Battery Materials
- Free Radicals and Antioxidants
- Photochemistry and Electron Transfer Studies
- Synthesis and biological activity
- MXene and MAX Phase Materials
- Graphene research and applications
- Inorganic and Organometallic Chemistry
- Carbon Nanotubes in Composites
- Photochromic and Fluorescence Chemistry
- Nanoparticle-Based Drug Delivery
- Electrochemical Analysis and Applications
- Polymer Nanocomposite Synthesis and Irradiation
- Chemical Reaction Mechanisms
- Crystallography and molecular interactions
- Computational Drug Discovery Methods
- Semiconductor materials and devices
- DNA and Nucleic Acid Chemistry
- Synthesis and Characterization of Heterocyclic Compounds
- Polyoxometalates: Synthesis and Applications
Ferdowsi University of Mashhad
2016-2024
Kazan Federal University
2022-2024
Institute of Physics
2022-2024
Stacking interactions stabilizing the supramolecular assembly of alkali and alkaline earth metal complexes: static electronic dynamic nonlinear optical properties.
The adsorption of the Zejula drug on surface B12N12 nanocluster has studied using DFT and TD-DFT. quantum calculations have performed at M062X/6–311 + G(d,p) level theory in solvent water. from N13 atom leads to higher electrical conductivity due low Eg rather. change DM also displays a charge transfer between nanocluster. UV absorption IR spectra were calculated. over complexes Zejula/B12N12 can be considered as bathochromic shift. According QTAIM analysis, -G(r)/V(r) values for B-O B-N...
Objective: In the present study, interaction between drug Tyrphostin AG528 and CNT(6,6-6) nanotube by Density Functional Theory (DFT) calculations in solvent water has been investigated for first time. Methods Results: According to calculations, intermolecular hydrogen bonds take place an active position of molecule atoms which play important role stability complex CNT(6,6- 6)/Tyrphostin AG528. The non-bonded effects with on electronic properties, chemical shift tensors natural charge have...
The adsorption of Resveratrol (RSV) drug on surfaces the pure B 12 N and Mg‐decoration fullerenes at physiological PH was studied using density functional theory time‐dependent methods B3PW91/6‐31+G* level T = 298.15 K 1 atm in solvent (water) with a dielectric constant 78.4. energy ( E ads ) RSV two have investigated through hydroxyl (‐OH) groups. effect bond lengths, electronic properties, UV spectra, excited states Mg‐B is detected. Natural orbital analysis shows charge transfer between...
Abstract Density functional theory (DFT) and time‐dependent density (TD‐DFT) calculations were performed in the solvent water for study of adsorption Ribavirin (RIB) on surfaces carbon nanotube (CNT) graphene nanosheet (GNS). After adsorption, electronic properties CNT GNS change. The energies are shown strong GNS/RIB (−0.816 eV) rather than CNT/RIB (0.544 eV). dipole moment changes with RIB from 0.00 to 4.57 7.05 Debye GNS/RIB, respectively. molecule increases value λ max . localized...
The adsorption of Doxepin (DOX) drug on the surfaces B12N12 and Al12N12 nanoclusters was studied by using DFT TD-DFT calculations at B3PW91 method 6–31 + G* basis set in solvent (water). effect DOX bond lengths, electronic properties, dipole moment studied. change λmax assessed an investigation calculated UV spectra. NBO analysis displayed a charge transfer between two nanoclusters. LOL ELF values B–N are greater than B–O, Al–O, Al–N bonds, confirming stronger interaction boron atom...