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How a Quantum Chemical Topology Analysis Enables Prediction of Electron Density Transfers in Chemical Reactions. The Degenerated Cope Rearrangement of Semibullvalene
American Chemical Society (2012)Recent works on the reaction mechanism for the degenerated Cope rearrangement (DCR) of semibullvalene (SBV) in the ground state prompted us to investigate this complex rearrangement in order to assign experimentally observed ... -
How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones
Wiley (2019-05-29)In the present work, the electron density flows involved throughout the progress of the four reaction pathways associated with the intramolecular [3 + 2] cycloaddition of cyclic nitrones Z-1 and E-1 are analyzed using ... -
Hybrid Organic/Inorganic Complexes Based on Electroactive Tetrathiafulvalene-Functionalized Diphosphanes Tethered to C3-Symmetrized Mo3Q4 (Q = S, Se) Clusters
American Chemical Society (2010)A two-step procedure for the preparation of hybrid complexes based on electroactive tetrathiafulvalene (TTF)- functionalized o-P2 diphosphanes (o-P2 = 3,4-dimethyl-3,4-bis(diphenylphosphino)tetrathiafulvalene) and inorganic ... -
Hydrolysis of Phosphotriesters: A Theoretical Analysis of the Enzymatic and Solution Mechanisms
Wiley (2012-07)A theoretical study on the alkaline hydrolysis of paraoxon, one of the most popular organophosphorus pesticides, in aqueous solution and in the active site of Pseudomonas diminuta phosphotriesterase (PTE) is presented. ... -
Hydrophobicity of ionisable compounds studied by countercurrent chromatography.
© 2011 Elsevier (2011-09)Countercurrent chromatography (CCC) is a liquid chromatography technique in which the stationary phase is also a liquid. The main chemical process involved in solute separation is partitioning between the two immiscible ... -
Hydroxylated phosphines as ligands for chalcogenide clusters: self assembly, transformations and stabilization
De Gruyter (2017)This contribution is a documentation of recent advances in the chemistry of chalcogenide polynuclear transition metal complexes coordinated with mono- and di-phosphines functionalized with hydroxo groups. A survey of ... -
Identification of Aquifer Recharge Sources as the Origin of Emerging Contaminants in Intensive Agricultural Areas. La Plana de Castellón, Spain
MDPI (2020)In urban, industrial, and agricultural areas, a vast array of contaminants may be found because they are introduced into the aquifers by different recharge sources. The emerging contaminants (ECs) correspond to unregulated ... -
Identifying and explaining vibrational modes of sanbornite (low- BaSi2O5) and Ba5Si8O21: A joint experimental and theoretical study
Elsevier (2021)We report here the analysis of vibrational properties of the sanbornite (low-BaSi2O5) and Ba5Si8O21 using theoretical and experimental approaches, as well as results of high temperature experiments up to 1100-1150 ̊C. ... -
Identifying and rationalizing the morphological, structural, and optical properties of β-Ag2MoO4 microcrystals, and the formation process of Ag nanoparticles on their surfaces: combining experimental data and first-principles calculations
IOP Publishing (2015-11)We present a combined theoretical and experimental study on the morphological, structural, and optical properties of β-Ag2MoO4 microcrystals. β-Ag2MoO4 samples were prepared by a co-precipitation method. The nucleation and ... -
Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV2 Mpro Explored by QM\/MM Simulations
American Chemical Society (2021-12-26)The COVID-19 pandemic, caused by the severe acute respiratory syndrome coronavirus-2, SARS-CoV-2, shows the need for effective antiviral treatments. Here, we present a simulation study of the inhibition of the SARS-CoV-2 ... -
Improvements in analytical methodology for the determination of frequently consumed illicit drugs in urban wastewater
Springer (2014-07)Rapid and sensitive analytical methodology based on ultra high-performance liquid chromatography-tandem mass spectrometry has been developed for the determination of widely consumed drugs of abuse (amphetamines, MDMA, ... -
Improving Target and Suspect Screening High-Resolution Mass Spectrometry Workflows in Environmental Analysis by Ion Mobility Separation
American Chemical Society (2020-11-19)Currently, the most powerful approach to monitor organic micropollutants (OMPs) in environmental samples is the combination of target, suspect, and nontarget screening strategies using high-resolution mass spectrometry ... -
Improving the ozone gas-sensing properties of CuWO4 nanoparticles
Elsevier (2018-06)This paper consists of an experimental investigation on the effects of annealing temperature on the structural, surface and ozone gas-sensing properties of CuWO4 nanoparticles prepared via a sonochemical route. X-ray ... -
In situ Formation of Metal Nanoparticles through Electron Beam Irradiation: Modeling Real Materials from First-Principles Calculations
OMICS International (2018-06)Advances in electron-matter studies, based on the irradiation of the electron beam in the transmission electron microscopy or field emission-scanning electron microscope on materials represents a preferred external physical ... -
In situ growth of Ag nanoparticles on alpha-Ag2WO4 under electron irradiation: probing the physical principles
IOP Publishing Ltd (2016-04)Exploiting the plasmonic behavior of Ag nanoparticles grown on α-Ag2WO4 is a widely employed strategy to produce efficient photocatalysts, ozone sensors, and bactericides. However, a description of the atomic and electronic ... -
In Situ Growth of Bi Nanoparticles on NaBiO3, delta-, and beta-Bi2O3 Surfaces: Electron Irradiation and Theoretical Insights
American Chemical Society (2019-02-04)Herein, we present a combined experimental and theoretical study of the in situ growth of Bi nanoparticles on NaBiO3, δ-, and β-Bi2O3 surfaces mediated by the electron beam of a high-resolution transmission electron ... -
In situ Transmission Electron Microscopy observation of Ag nanocrystal evolution by surfactant free electron-driven synthesis
Nature Publishing Group (2016)The study of the interaction of electron irradiation with matter and the response of the material to the passage of electrons is a very challenging problem. However, the growth mechanism observed during nanostructural ... -
Inactivation of SARS-CoV-2 by a chitosan/α-Ag2WO4 composite generated by femtosecond laser irradiation
Nature Research (2022)In the current COVID‑19 pandemic, the next generation of innovative materials with enhanced anti‑ SARS‑CoV‑2 activity is urgently needed to prevent the spread of this virus within the community. Herein, we report the ... -
Incorporation of cubane-type Mo3S4 molybdenum cluster sulfides in the framework of mesoporous silica
Elsevier (2012)A new molybdenum siloxo cluster of formula [Mo3S4(dmpe)3(MPTES)3]PF6 (dmpe = 1,2-(bis)dimethylphosphinoethane; MPTES = (3-mercaptopropyl)triethoxysilane) has been synthesized with the ultimate goal of incorporating it into ... -
Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase
American Chemical Society (2013)Isotopic substitution (15N, 13C, 2H) of a catalytically compromised variant of Escherichia coli dihydrofolate reductase, EcDHFR-N23PP/S148A, has been used to investigate the effect of these mutations on catalysis. The ...