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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 ... -
Facet-dependent photocatalytic and antibacterial properties of a-Ag2WO4 crystals: combining experimental data and theoretical insights
Royal Society of Chemistry (2015-05)In this paper, we have combined the various experimental results and first-principles calculations with a new and interesting discussion to explain the photocatalytic and antibacterial activities of α-Ag2WO4 crystals, which ... -
Fast determination of toxic diethylene glycol in toothpaste by ultra-performance liquid chromatography–time of flight mass spectrometry
Springer Verlag (2008)A rapid method for determining diethylene glycol (DEG) in toothpaste based on the use of ultraperformance liquid chromatography (UPLC) coupled to time-of-flight mass spectrometry (TOF-MS) has been developed. The method ... -
Fast gas chromatographic residue analysis in animal feed using split injection and atmospheric pressure chemical ionisation tandem mass spectrometry
Elsevier (2015-11)Significant speed improvement for instrumental runtime would make GC–MS much more attractive for determination of pesticides and contaminants and as complementary technique to LC–MS. This was the trigger to develop a fast ... -
Fast methodology for the reliable determination of nonylphenol in water samples by minimal labeling isotope dilution mass spectrometry
Elsevier (2013-08)In this work we have developed and validated an accurate and fast methodology for the determination of 4-nonylphenol (technical mixture) in complex matrix water samples by UHPLC–ESI-MS/MS. The procedure is based on isotope ... -
Fingerprints of Short-Range and Long-Range Structure in BaZr1−xHfxO3 Solid Solutions: An Experimental and Theoretical Study
Royal Society of Chemistry (2015)A microwave-assisted hydrothermal method was applied to synthesize BaZr1xHfxO3, (BZHO) solid solutions at a low temperature, 140 1C, and relatively short times, 160 min. The detailed features of the crystal structure, ... -
First heteroleptic Mo3S7 clusters containing non-innocent phenanthroline ligands
SP MAIK Nauka/Interperiodica (2012-03)Reaction of the thiobromide [Mo3S7Br6]2− cluster anion with 5,6-dimethyl-1,10-phenanthroline (Me2Phen) in solution leads to the substitution of two bromide ligands and the subsequent formation of a new mixed-ligand neutral ... -
First nation-wide estimation of tobacco consumption in Spain using wastewater-based epidemiology
Elsevier (2020-11-01)Wastewater-based epidemiology (WBE) has become a very useful tool to monitor a population’s drug consumption or exposure to environmental and food contaminants. In this work, WBE has been applied to estimate tobacco ... -
First principle investigation of the exposed surfaces and morphology of β-ZnMoO4
AIP Publishing (2019-12-17)Crystal shape is a critical determinant of the physical and chemical properties of crystalline materials; hence, it is the challenge of controlling the crystal morphology in a wide range of scientific and technological ... -
First Quantum Mechanics/Molecular Mechanics Studies of the Inhibition Mechanism of Cruzain by Peptidyl Halomethyl Ketones
ACS Publications (2015-05-12)Cruzain is a primary cysteine protease expressed by the protozoan parasite Trypanosoma cruzi during Chagas disease infection, and thus, the development of inhibitors of this protein is a promising target for designing ... -
First-in-class Small Molecule Inhibitors of ICOS/ICOSL interaction as a novel class of immunomodulators
Royal Society of Chemistry (2023-08-01)The interaction of the inducible co-stimulator (ICOS) with its ligand (ICOSL) plays key roles in T-cell differentiation and activation of T-cell to B-cell functions. ICOS/ICOSL pathway is a validated target for T-cell ... -
First-Principles Study of Pressure-Induced Phase Transitions and Electronic Properties of Ag2MoO4
American Chemical Society (2014-01)We have performed a systematic first-principles investigation by using the density functional formalism with the nonlocal B3LYP approximation to calculate structural and electronic properties as well as phase transitions ... -
First-Principles Study on Polymorphs of AgVO3: Assessing to Structural Stabilities and Pressure-Induced Transitions
American Chemical Society (2017-11)In this paper, we present a comprehensive theoretical study, based on density-functional theory calculations, and which focuses on the structural and electronic properties of silver vanadium oxide (AgVO3) in the monoclinic ...