Listar QFA_Articles por título
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Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4′
Springer Berlin Heidelberg (2019)Quantum mechanical (QM) semiempirical methods (SMs), combined with molecular mechanics (MM) force fields, are extensively used in theoretical studies of enzymatic reactions. Despite being several orders of magnitude faster ... -
Exciton storage in type-ll quantum dots using the optical Aharonov-Bohm effect
AIP Publishing (2014-05-12)We investigate the bright-to-dark exciton conversion efficiency in type-II quantum dots subject to a perpendicular magnetic field. To this end, we take the exciton storage protocol recently proposed by Simonin and ... -
Excitonic Resonance in Semiconductor–Metal Nanohybrids
ACS (2011-07)We use a configuration interaction approach within the envelope function approximation to study the nature of the excitonic resonance in nanohybrids, composite nanoparticles (NPs) combining a semiconducting and a metallic ... -
Excitons in core-only, core-shell and core-crown CdSe nanoplatelets: Interplay between in-plane electron-hole correlation, spatial confinement, and dielectric confinement
American Physical Society (2017)Using semianalytical models we calculate the energy, effective Bohr radius, and radiative lifetime of neutral excitons confined in CdSe colloidal nanoplatelets (NPLs). The excitonic properties are largely governed by ... -
Excitons in metal halide perovskite nanoplatelets: an effective mass description of polaronic, dielectric and quantum confinement effects
Royal Society of Chemistry (2023)A theoretical model for excitons confined in metal halide perovskite nanoplatelets is presented. The model accounts for quantum confinement, dielectric confinement, short and long range polaron interactions by means of ... -
Excitons, Biexcitons, and Trions in CdSe Nanorods
American Chemical Society (2009)We calculate the recombination energies and probabilities of neutral excitons (X), singly charged excitons (X±), and biexcitons (XX) in CdSe quantum dots of variable length. For spherical dots the relative position of the ... -
Experimental and Computational Studies Delineate the Role of Asparagine 177 in Hydride Transfer for E. coli Thymidylate Synthase
American Chemical Society (2018)Thymidylate synthase (TSase), an enzyme responsible for the de novo biosynthesis of 2′-deoxythymidine 5′-monophosphate (thymidylate, dTMP) necessary for DNA synthesis, has been a drug target for decades. TSase is a highly ... -
Experimental and theoretical approach of nanocrystalline TiO2 with antifungal activity
Elsevier (2013-07-09)Using a solvothermal method for this research we synthesized nanocrystalline titanium dioxide (nc-TiO2) anatase particles with a mean diameter of 5.4 nm and evaluated their potential antifungal effect against planktonic ... -
Experimental and Theoretical Correlation of Modulated Architectures of β-Ag2MoO4 Microcrystals: Effect of Different Synthesis Routes on the Morphology, Optical, Colorimetric, and Photocatalytic Properties
Springer (2022-11-27)In this paper, the effect of different synthesis methods, such as controlled precipitation (CP), sonochemical, hot solution ion injection with fast cooling, and conventional hydrothermal in obtaining beta-disilver molybdate ... -
Experimental and theoretical investigation of ThGeO4 at high pressure
American Physical Society (2009)We report here the combined results of angle-dispersive x-ray diffraction experiments performed on ThGeO4 up to 40 GPa and total-energy density-functional theory calculations. Zircon-type ThGeO4 is found to undergo a ... -
Experimental and Theoretical Study of Bi2O2Se Under Compression
American Chemical Society (2018-04)We report a joint experimental and theoretical study of the structural, vibrational, elastic, optical, and electronic properties of the layered high-mobility semiconductor Bi2O2Se at high pressure. A good agreement between ... -
Experimental and theoretical study of SbPO4 under compression
American Chemical Society (2019-12-26)SbPO4 is a complex monoclinic layered material characterized by a strong activity of the nonbonding lone electron pair (LEP) of Sb. The strong cation LEP leads to the formation of layers piled up along the a axis and linked ... -
Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+
Royal Society of Chemistry (2018)In this study, we present a combined experimental and theoretical study of the geometry, electronic structure, morphology, and photoluminescence properties of CaZrO3:Eu3+ materials. The polymeric precursor method was ... -
Experimental and Theoretical Study on the Structure, Optical Properties, and Growth of Metallic Silver Nanostructures in Ag3PO4
American Chemical Society (2015-02)Theoretical and experimental studies were performed on the structure, optical properties, and growth of silver nanostructures in silver phosphate (Ag3PO4). This material was synthesized by the coprecipitation method and ... -
Experimental and theoretical study to explain the morphology of CaMoO4 crystals
Elsevier (2018-03)CaMoO4 crystals were prepared by a controlled co-precipitation method and processed in a domestic microwave-assisted hydrothermal system with two different surfactants (ethyl 4-dimethylaminobenzoate and 1,2,4,5-benzenete ... -
Exploring matrix effects in liquid chromatography–tandem mass spectrometry determination of pesticide residues in tropical fruits
(2015-12-17)Tropical fruits are being increasingly consumed around the world because of their appreciated characteristics, particularly their high nutritional value and distinctive taste, which are different from those of traditional ... -
Exploring the Catalytic Mechanism of the RNA Cap Modification by nsp16-nsp10 Complex of SARS-CoV-2 through a QM/MM Approach
MDPI (2021-12-28)The inhibition of key enzymes that may contain the viral replication of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) have assumed central importance in drug discovery projects. Nonstructural proteins (nsps) ... -
Exploring the Mechanism of the Intramolecular Diels–Alder Reaction of (2E,4Z,6Z)-2(allyloxy)cycloocta-2,4,6-trien-1-one Using Bonding Evolution Theory
MDPI (2023)In the present work, the bond breaking/forming events along the intramolecular Diels–Alder (IMDA) reaction of (2E,4Z,6Z)-2(allyloxy)cycloocta-2,4,6-trien-1-one have been revealed within bonding evolution theory (BET) at ... -
Exploring the Origin of Amidase Substrate Promiscuity in CALB by a Computational Approach
American Chemical Society (2020)Enzyme promiscuity attracts the interest of the industrial and academic sectors because of its application in the design of biocatalysts. The amidase activity of Candida antarctica lipase B (CALB) on two different substrates ... -
Extent of the influence of phosphate buffer and ionic liquids on the reduction of the silanol effect in a C18 stationary phase
Elsevier (2017-06)The presence of anionic free silanols in the silica-based stationary phases gives rise to broad and asymmetrical peaks when cationic basic compounds are chromatographed using hydro-organic mobile phases. The addition to ...