Adsorption properties of dacarbazine with graphene/fullerene/metal nanocages–reactivity, spectroscopic and SERS analysis
Drug delivery devices are an effective way to minimize anticancer drug toxicity and
nanostructures are used in the targeted drug delivery. In the present work, adsorption and …
nanostructures are used in the targeted drug delivery. In the present work, adsorption and …
A foundational theoreticalAl12E12(E = N, P) adsorption and quinolone docking study: cage–quinolone pairs, optics and possible therapeutic and diagnostic …
Abstract This combined Al12 E 12 (E= N, P) surface adsorption and docking study describes
the new possibility of prospective potential probing (photophysical/optical) and therapy …
the new possibility of prospective potential probing (photophysical/optical) and therapy …
Adsorption behavior and solvent effects of an adamantane-triazole derivative on metal clusters–DFT simulation studies
Abstract Adsorption of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl) methyl]-1H-1,
2, 4-triazole-5 (4H)-thione (APT) with metal clusters are reported theoretically. APT is found …
2, 4-triazole-5 (4H)-thione (APT) with metal clusters are reported theoretically. APT is found …
Design of arginine-based therapeutic deep eutectic solvents as drug solubilization vehicles for active pharmaceutical ingredients
The solvation of lidocaine in three newly designed deep eutectic solvents is studied using
combined experimental and theoretical methods that include density functional theory and …
combined experimental and theoretical methods that include density functional theory and …
Study on the structural characteristics and interaction mechanisms of ionic liquid mixtures with a common imidazolium cation
Recently, ionic liquid mixtures have been widely studied and successfully applied in many
fields. However, the basic knowledge of their molecular interactions is not yet fully …
fields. However, the basic knowledge of their molecular interactions is not yet fully …
Theoretical studies on the antioxidant activity of pinobanksin and its ester derivatives: Effects of the chain length and solvent
The effects of the ester group and solvent on the structure and antioxidant activity of
pinobanksin were carried out using DFT calculation. First, the properties of the …
pinobanksin were carried out using DFT calculation. First, the properties of the …
A density functional theory study on complexation processes and intermolecular interactions of triptycene-derived oxacalixarenes
Z Jia, H Pang, H Li, X Wang - Theoretical Chemistry Accounts, 2019 - Springer
Triptycene-derived oxacalixarenes (TP) exhibit two different conformations: cis-isomer (TPA)
and trans-isomer (TPB). The geometries structures were optimized by the density functional …
and trans-isomer (TPB). The geometries structures were optimized by the density functional …
Intermolecular interaction study of L-Threonine in polar aprotic solvent: experimental and theoretical study
N Chetry, TG Devi - Journal of Molecular Liquids, 2021 - Elsevier
The present paper accounts for the interacting nature of Cdouble bondO, Csingle bondH
and Osingle bondH vibrational modes of l-Threonine in polar aprotic solvent Dimethyl …
and Osingle bondH vibrational modes of l-Threonine in polar aprotic solvent Dimethyl …
Comparative study of the hydrogen bonding interactions between ester-functionalized/non-functionalized imidazolium-based ionic liquids and DMSO
There have been some studies on the microscopic properties of ester-functionalized ionic
liquids (ILs), but the microscopic properties of their mixtures with co-solvents have seldom …
liquids (ILs), but the microscopic properties of their mixtures with co-solvents have seldom …
The azeotropy eliminating mechanism of ethyl acetate-acetonitrile system via ionic liquid entrainer: A combination of FTIR and DFT study
Ionic liquids (ILs) are good candidates for azeotropy separation. Knowledge of the
microstructure properties of azeotrope− IL mixtures is important because they could reveal …
microstructure properties of azeotrope− IL mixtures is important because they could reveal …