22 Result(s)
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Jaber Jahanbin Sardroodi
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Article
Open AccessA comparative study of deep eutectic solvents based on fatty acids and the effect of water on their intermolecular interactions
In this work, intermolecular interactions among the species of fatty acids-based DESs with different hydrogen bond acceptors (HBA) in the adjacent water have been investigated using molecular dynamics (MD) sim...
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Open AccessInvestigation the effect of water addition on intermolecular interactions of fatty acids-based deep eutectic solvents by molecular dynamics simulations
In this work, we focused on the interaction between hydrogen bond acceptor (HBA) and hydrogen bond doner (HBD) in the binary mixtures. The results showed that Cl− anion plays a key role in the formation of DESs. ...
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Open AccessQuantum DFT methods to explore the interaction of 1-Adamantylamine with pristine, and P, As, Al, and Ga doped BN nanotubes
Nanostructures, nowadays, found growing applications in different scientific and industrial areas. Nano-coins, nanosheets, and nanotubes are used in medical applications as sensors or drug delivery substances....
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Copper (II) complexes with N, S donor pyrazole-based ligands as anticancer agents
A group of bidentate nitrogen and sulfur donor pyrazole derivative ligands abbreviated as Na[RNCS(Pz)], Na[RNCS(PzMe2)], Na[RNCS(PzMe3)], Na[RNCS(PzPhMe)], Na[RNCS(PzPh2)], where (R = Et, Ph), and their Cu (II) c...
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The adsorption of NO2, SO2, and O3 molecules on the Al-doped stanene nanotube: a DFT study
Adsorption of pollutant gas molecules (NO2, SO2, and O3) on the surface of the Al-doped stanene nanotube was investigated within the first principle calculations of density functional theory (DFT). Adsorption mec...
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Open AccessStructural and dynamic properties of eutectic mixtures based on menthol and fatty acids derived from coconut oil: a MD simulation study
The structural and dynamical properties of the binary mixture of Menthol (MEN) and Fatty acids (FAs) were investigated using molecular dynamics simulations. To this end, the relationship between the structural...
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Open AccessInsights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride
Deep eutectic solvents (DESs) have received much attention in modern green chemistry as inexpensive and easy to handle analogous ionic liquids. This work employed molecular dynamics techniques to investigate t...
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Article
A Molecular Dynamics Study Proposing the Existence of Structural Interaction Between Cancer Cell Receptor and RNA Aptamer
The (1 1 0) facet of TiO2 nanosheet was used as drug carrier to deliver the RNA aptamer using molecular dynamics simulation. The molecular simulations had been performed using NAMD. We have measured energetic and...
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Article
In silico studies of the interaction of the colon cancer receptor and RNA aptamer adsorbed on (1 0 1) facet of TiO2 nanoparticle investigated by molecular dynamics simulation
The epidermal growth factor receptor (EGFR) is a trans-membrane protein which belongs to the ErbB family of receptor tyrosine kinases (RTK). The peptide growth factors of the EGF-family of proteins activated t...
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Article
The Boron Nitride Nanotube, an Ideal Host Structure for Efficient Immobilization and Delivery of RNA Aptamer: Classical Molecular Dynamics Simulation
Boron nitride nanotubes (BNNTs) are nontoxic to health and environment due to their chemical inertness and structural stability. The BNNTs are more suitable for medical applications such as drug delivery. The ...
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Article
Adsorption of CO and NO molecules on Al, P and Si embedded MoS2 nanosheets investigated by DFT calculations
Using density functional theory (DFT), we presented a theoretical investigation of CO and NO gas molecules adsorption on the Al-doped, P-doped and Si-doped MoS2 monolayers. Our main focus is on the interactions b...
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Molecular Dynamics Investigation of the Interactions Between RNA Aptamer and Graphene-Monoxide/Boron-Nitride Surfaces: Applications to Novel Drug Delivery Systems
The interactions between RNA aptamer and boron nitride/graphene monoxide nanosheets were investigated using the molecular dynamics simulations. The potential capability of graphene monoxide and boron nitride s...
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Article
An Innovative Method for the Removal of Toxic SOx Molecules from Environment by TiO2/Stanene Nanocomposites: A First-Principles Study
Based on the density functional theory calculations, we explored the sensing capabilities and electronic structures of TiO2/Stanene heterostructures as novel and highly efficient materials for detection of toxic ...
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Article
Interaction of sulfur trioxide molecules with armchair and zigzag stanene-based nanotubes: electronic properties exploration by DFT calculations
Using the density functional theory calculations, we investigated the electronic properties of the armchair (6, 6) and (8, 8) and zigzag (8, 0) stanene based nanotubes as promising sensing materials for SO3 molec...
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Article
Structural and electronic properties of nitrogen-doped TiO2 nanocrystals and their effects on the adsorption of CH2O and SO2 molecules investigated by DFT
The interaction of CH2O and SO2 molecules with TiO2 anatase nanocrystals were studied using the density functional theory calculations. Several adsorption positions of CH2O and SO2 molecules on the TiO2 surface ...
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Article
Adsorption of toxic SOx molecules on heterostructured TiO2/ZnO nanocomposites for gas sensing applications: a DFT study
Using density functional theory (DFT) calculations, we predict the SOx sensing performance of heterostructured TiO2/ZnO nanocomposites with and without nitrogen do**. The interaction of SO2 and SO3 molecules wi...
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Density functional theory (DFT) study of O3 molecules adsorbed on nitrogen-doped TiO2/MoS2 nanocomposites: applications to gas sensor devices
Density functional theory calculations were carried out to investigate the adsorption behaviors of O3 molecules on the undoped and N-doped TiO2/MoS2 nanocomposites. With the inclusion of vdW interactions, which c...
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Article
Open AccessMolecular design of O3 and NO2 sensor devices based on a novel heterostructured N-doped TiO2/ZnO nanocomposite: a van der Waals corrected DFT study
We have presented a density functional theory study of the adsorption properties of NO2 and O3 molecules on heterostructured TiO2/ZnO nanocomposites. The most stable adsorption configurations, adsorption energies...
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Article
Open AccessA novel nitrogen dioxide gas sensor based on TiO2-supported Au nanoparticles: a van der Waals corrected DFT study
The interactions of nitrogen dioxide molecule with TiO2-supported Au nanoparticles were investigated using density functional theory. Surface Au atoms on the TiO2-supported Au overlayer were found to be the most ...
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Article
A computational study of the electronic structure and the chemical activity of curcumin and some novel curcuminoids by density functional theory
Structural modification of curcumin represents a strategy to improve its stability, water solubility, pharmaceutical properties and bioactivity. In this context, numerous structural analogues of curcumin, inc...
