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Nature of the Water/Aromatic Parallel Alignment Interactions
(Wiley, Hoboken, 2015)
The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its OH bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up ...
Parenteral nanoemulsions as promising carriers for brain delivery of risperidone: Design, characterization and in vivo pharmacokinetic evaluation
(Elsevier, 2015)
This paper describes design and evaluation of parenteral lecithin-based nanoemulsions intended for brain delivery of risperidone, a poorly water-soluble psychopharmacological drug. The nanoemulsions were prepared through ...
Biocompatible microemulsions of a model NSAID for skin delivery: A decisive role of surfactants in skin penetration/irritation profiles and pharmacokinetic performance
(Elsevier, 2015)
To elaborate the decisive role of surfactants in promotion of aceclofenac' skin absorption, potentially avoiding irritation, we developed non-ionic microemulsions varying natural or synthetic surfactants: sucrose esters ...
Energy decomposition analysis of gauche preference in 2-haloethanol, 2-haloethylamine (halogen = F, Cl), their protonated forms and anti preference in 1-chloro-2-fluoroethane
(Royal Soc Chemistry, Cambridge, 2015)
2-Haloethanol and 2-haloethylamine (halogen = F, Cl) prefer gauche conformation. This preference is significantly increased upon protonation. Commonly used explanations are based on intramolecular hydrogen bonding and ...
A theoretical study on borenium ion affinities toward ammonia, formaldehyde and chloride anions
(Royal Soc Chemistry, Cambridge, 2015)
Various borenium ion affinities toward three ligands (L' = NH3, HCHO and Cl-) have been evaluated by DFT calculations in the gas-phase and in solvent (CH2Cl2). The gas-phase results have been rationalized on the basis of ...
Origin of Fluorine/Sulfur Gauche Effect of beta-Fluorinated Thiol, Sulfoxide, Sulfone, and Thionium Ion
(American Chemical Society (ACS), 2015)
The well-known gauche preference in FCCX systems, where X is an electronegative element from Period 2, is widely exploited in synthetic, medicinal, and material chemistry. It is rationalized on the basis of sigma(C-H)->sigma*(C-F) ...
Studies of the Iranian Medieval Ceramics Surface Modified by Pulsed Tea CO2 and Nd:YAG Lasers
(Elsevier Ltd and Techna Group S.r.l., 2015)
This paper presents the results of the morphological and chemical changes on the surface of an Iranian ceramics sample irradiated by a Transversely Excited Atmospheric (TEA) CO2 and an Nd:YAG laser. The sample originates ...
Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation
(Wiley-V C H Verlag Gmbh, Weinheim, 2015)
In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their ...
Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes
(Amer Inst Physics, Melville, 2015)
Herein, we present the systematic, comparative computational study of the d - d transitions in a series of first row transition metal hexaaqua complexes, [M(H2O)(6)](n+) (M2+/3+ = V2+/3+, Cr2+/3+, Mn2+/3+, Fe2+/3+, Co2+/3+, ...
Nutraceutical properties of the methanolic extract of edible mushroom Cantharellus cibarius (Fries): primary mechanisms
(Royal Soc Chemistry, Cambridge, 2015)
The methanolic extract of the wild edible mushroom Cantharellus cibarius Fr. (chanterelle) was analyzed for in vitro antioxidative, cytotoxic, antihypertensive and antibacterial activities. Various primary and secondary ...