Browsing QF-Artigos by Title
Now showing items 8-27 of 103
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Biocompatible Solvents and Ionic Liquid-Based Surfactants as Sustainable Components to Formulate Environmentally Friendly Organized Systems
(MDPI, 2021)In this review, we deal with the formation and application of biocompatible water-in-oil microemulsions commonly known as reverse micelles (RMs). These RMs are extremely important to facilitate the dissolution of hydrophilic ... -
Blood glutamate EAAT2-cell grabbing therapy in cerebral ischemia
(Elsevier, 2019-01)Background Excitatory amino acid transporter 2 (EAAT2) plays a pivotal role in glutamate clearance in the adult brain, thereby preventing excitotoxic effects. Considering the high efficacy of EAAT2 for glutamate uptake, ... -
Calculation of the two-dimensional non-separable partition function for two molecular systems
(Springer, 2014-04-02)We present the application of an accurate quantum treatment, called two-dimensional non-separable (2D-NS), to the calculation of internal rotation partition functions of molecules with two rotors. This methodology involves ... -
Chemical solution synthesis and ferromagnetic resonance of epitaxial thin films of yttrium iron garnet
(APS Physics, 2017)We report the fabrication of epitaxial Y 3 F e 5 O 12 (YIG) thin films on G d 3 G a 5 O 12 (111) using a chemical solution method. Cubic YIG is a ferrimagnetic material at room temperature, with excellent ... -
Chiral information harvesting in helical poly(acetylene) derivatives using oligo(p-phenyleneethynylene)s as spacers
(Royal Society of Chemistry, 2020)A chiral harvesting transmission mechanism is described in poly(acetylene)s bearing oligo(p-phenyleneethynylene)s (OPEs) used as rigid achiral spacers and derivatized with chiral pendant groups. The chiral moieties induce ... -
A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules
(Frontiers, 2020)We propose an algorithm that is a combination of systematic variation of the torsions and Monte Carlo (or stochastic) search. It starts with a trial geometry in internal coordinates and with a set of preconditioned torsional ... -
Comment on “Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics” by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746
(Royal Society of Chemistry, 2016-02-05)The LC-BLYP functional accompanied with proper calculations leads to unreliable results for systems governed by π⋯π interactions. It seems quite clear that a good representation of dispersion interactions is required, so ... -
Communication: Selection rules for tunneling splitting of vibrationally excited levels
(AIP Publishing, 2013-07-08)Five symmetry-based selection rules are formulated that relate the tunneling splitting of a vibrationally excited level to that of the ground level in molecules with a symmetric double-minimum potential. The rules, which ... -
Competition between tunnel- and viscosity-effects on bimolecular hydrogen-transfer reaction
(International Union of Pure and Applied Chemistry, 1993)The photocyclization of a methylsubstituted diphenylamine results in the formation of a transient zwitterionic dihydrocarbazole. The transient converts into a stable dihydrocarbazole by an intramolecular, sigmatropic ... -
Correct Interpretation of How Tunneling Proceeds at Low Temperatures in the Proton Transfer Reactions Involving Thiotropolone: A Comment
(Wiley, 2013-07-05)The correct interpretation is provided of how tunneling proceeds at low temperatures in the proton transfer Reactions (1) and (3) involving thiotropolone and tropolone (see the Arrhenius plots). It is also shown that the ... -
Critical aggregation concentration for the formation of early Amyloid-β (1–42) oligomers
(Nature Publishing Group, 2018-01-29)The oligomers formed during the early steps of amyloid aggregation are thought to be responsible for the neurotoxic damage associated with Alzheimer’s disease. It is therefore of great interest to characterize this early ... -
Crystal Structure of a Cationic Bile Salt Derivative ([3β,5β,7α,12α]-3-(2-naphthyloylamino)-7,12-dihydroxycholan-24-triethylammonium iodide)
(MDPI, 2019)The crystal structure of the iodide salt of a quaternary ammonium derivative of cholic acid having a naphthalene group attached to the 3rd position of the steroid nucleus through an amide bond ([3β,5β,7α,12α]-3-(2-naphth ... -
Decoding the ECD Spectra of Poly(phenylacetylene)s: Structural Significance
(American Chemical Society, 2019-03-13)The role of the main dihedral angles in the electronic circular dichroism (ECD) spectra of poly(phenylacetylene)s (PPAs) was estimated by using time-dependent density functional theory (TD-DFT) for oligo(phenylacetylene)s ... -
Detection of degradation markers from polymer surfaces by a novel SERS-based strategy
(Elsevier, 2019)This paper provides new insights for the study of polymer degradation through the detection of markers released at the polymer surface using Al-coated SERS active substrates. Combining a nanodestructive sampling procedure ... -
Dielectric and electrical properties of annealed ZnS thin films. The appearance of the OLPT conduction mechanism in chalcogenides
(Royal Society of Chemistry, 2020)The annealing temperature (Ta) dependence of the structural, morphological, electrical and dielectric properties of ZnS thin films was investigated. In this work, we consider the as-deposited and annealed ZnS thin films ... -
Dissociation of a Strong Acid in Neat Solvents: Diffusion Is Observed after Reversible Proton Ejection Inside the Solvent Shell
(American Chemical Society, 2013)Strong-acid dissociation was studied in alcohols. Optical excitation of the cationic photoacid N-methyl-6-hydroxyquinolinium triggers proton transfer to the solvent, which was probed by spectral reconstruction of picosecond ... -
Electronic Degeneracy and Intrinsic Magnetic Properties of Epitaxial Nb : SrTiO3 Thin Films Controlled by Defects
(APS Physics, 2015)We report thermoelectric power experiments in e-doped thin films of SrTiO3 (STO) which demonstrate that the electronic band degeneracy can be lifted through defect management during growth. We show that even small amounts ... -
Enhanced Photocatalytic Activity of Semiconductor Nanocomposites Doped with Ag Nanoclusters Under UV and Visible Light
(MDPI, 2020)Emerging contaminants (ECs) represent a wide range of compounds, whose complete elimination from wastewaters by conventional methods is not always guaranteed, posing human and environmental risks. Advanced oxidation processes ... -
Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs
(AIP Publishing, 2018)A theoretical study is reported of a system of two identical symmetric hydrogen bonds, weakly coupled such that the two mobile protons can move either separately (stepwise) or together (concerted). It is modeled by two ... -
Epitaxial stabilization of pulsed laser deposited Srn+1IrnO3n+1 thin films: Entangled effect of growth dynamics and strain
(AIP Publishing, 2018)The subtle balance of electronic correlations, crystal field splitting, and spin–orbit coupling in layered Ir4+ oxides can give rise to novel electronic and magnetic phases. Experimental progress in this field relies on ...