Listar CIQUS-Artigos por título
Mostrando ítems 1-20 de 178
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1,7-Naphthodiyne: a new platform for the synthesis of novel, sterically congested PAHs
(Royal Society of Chemistry, 2016-03-17)The synthesis of an efficient precursor of the novel 1,7-naphthodiyne synthon is reported. Preliminary experiments demonstrate the usefulness of this platform for the synthesis of sterically congested polyarenes, such as ... -
8‐Aminomethyl‐7‐hydroxy‐4‐methylcoumarins as Multitarget Leads for Alzheimer's Disease
(Wiley, 2016-07-22)This work is part of our ongoing research in the discovery of multitarget therapeutic agents for Alzheimer's disease (AD). A literature screening, based on our recently proposed pharmacophore, led to the identification of ... -
Ab initio investigation of the H2O2 + F elementary reaction
(Elsevier, 2016-07-01) -
Accounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: A multi-path variational transition state theory study
(AIP Publishing, 2014-05-06)This work reports a detailed theoretical study of the hydrogen abstraction reactions from ethanol by atomic hydrogen. The calculated thermal rate constants take into account torsional anharmonicity and conformational ... -
Accurate treatment of two-dimensional non-separable hindered internal rotors
(AIP Publishing, 2013-04-04)This work presents an accurate way for calculating partition functions of strongly coupled hindered rotors in two dimensions. The two-dimensional torsional potential is generated from electronic structure calculations and ... -
Activity of the β-Lactamase inhibitor LN-1-255 against carbapenem-hydrolyzing class D β-lactamases from Acinetobacter baumannii
(American Society for Microbiology, 2017)The number of infections caused by Gram-negative pathogens carrying carbapenemases is increasing, and the group of carbapenem-hydrolyzing class D β-lactamases (CHDLs) is especially problematic. Several clinically important ... -
Amide-Directed Formation of Five-Coordinate Osmium Alkylidenes from Alkynes
(American Chemical Society, 2015-12-31)The amide-directed synthesis of five-coordinate osmium alkylidene derivatives from alkynes is reported. These types of complexes, which have been elusive until now because of the tendency of osmium to give hydride alkylidyne ... -
An aquaporin 4 antisense oligonucleotide loaded, brain targeted nanoparticulate system design
(Avoxa - Mediengruppe Deutscher Apotheker GmbH, 2014-05)Aquaporins (AQPs), members of the water-channel protein family, are highly expressed in brain tissue especially in astrocytic end-feet. They are important players for water hemostasis during development of cytotoxic as ... -
Analysis of the temperature dependence of the thermal conductivity of insulating single crystal oxides
(AIP Publishing LLC, 2016-10)The temperature dependence of the thermal conductivity of 27 different single crystal oxides is reported from ≈20 K to 350 K. These crystals have been selected among the most common substrates for growing epitaxial thin-film ... -
Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use To Assess More Approximate Methods
(American Chemical Society, 2017-06-30)In this work we present the extended two-dimensional torsion (E2DT) method and use it to analyze the performance of several methods that incorporate torsional anharmonicity more approximately for calculating rotational–vibrational ... -
Anion recognition and induced self-assembly of an alpha,gamma-cyclic peptide to form spherical clusters
(Wiley, 2016-03-21)A cyclic octapeptide composed of hydroxy-functionalized γ-amino acids folds in a "V-shaped" conformation that allows the selective recognition of anions such as chloride, nitrate, and carbonate. The process involves the ... -
Anomalous and planar Nernst effects in thin films of the half-metallic ferromagnet La2/3Sr1/3 MnO3
(APS Physics, 2014)We report the planar and anomalous Nernst effects in epitaxial thin films of spin polarized La2/3Sr1/3MnO3. The thermal counterpart of the anomalous Hall effect in this material (i.e., the anomalous Nernst effect) shows ... -
Antibiotic adjuvants – A strategy to unlock bacterial resistance to antibiotics
(Elsevier, 2017-08-14)Resistance to available antibiotics in pathogenic bacteria is currently a global challenge since the number of strains that are resistant to multiple types of antibiotics has increased dramatically each year and has spread ... -
Biodegradable PEG–dendritic block copolymers: synthesis and biofunctionality assessment as vectors of siRNA
(Royal Society of Chemistry, 2017-07-07)One important drawback of most of the currently used dendrimers for biomedical applications is their high stability under physiological conditions that can result in cytotoxicity or complications induced by the accumulation ... -
A C60-aryne building block: synthesis of a hybrid all-carbon nanostructure
(Royal Society of Chemistry, 2016-04-19)The synthesis of a [60]fullerene-benzyne building block and its further chemical cycloaddition reaction with graphene has resulted in a new all-carbon hybrid material which has been characterized by TGA, FTIR and Raman ... -
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 ... -
Catalytic Asymmetric Synthesis of Butenolides and Butyrolactones
(American Chemical Society, 2017-06-22)γ-Butenolides, γ-butyrolactones, and derivatives, especially in enantiomerically pure form, constitute the structural core of numerous natural products which display an impressive range of biological activities which are ... -
Chemical Modification of a Dehydratase Enzyme Involved in Bacterial Virulence by an Ammonium Derivative: Evidence of its Active Site Covalent Adduct
(American Chemical Society, 2015)The first example of an ammonium derivative that causes a specific modification of the active site of type I dehydroquinase (DHQ1), a dehydratase enzyme that is a promising target for antivirulence drug discovery, is ... -
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 ... -
A chemosensor for dihydrogenphosphate based on an oxoazamacrocycle possessing three thiourea arms
(Royal Society of Chemistry, 2012)We report a new H-bond macrocyclic chromogenic chemosensor in organic media, H3L, which displayed drastic changes in its UV–vis spectra revealing selectivity for dihydrogenphosphate over other inorganic anions, such as ...