Visualitzant Departament: Química Física i Analítica per títol
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N, P, and As Ylides and Aza- and Arsa-Wittig Reactions from Topological Analyses of Electron Density
ACS (2011-07)The nature of bonding between N, P, and As constituent atoms in ylide systems with the R3XYR′ formula (X = N, P, As; Y = N, P, As; R = F, H; R′ = H, CH3) has been characterized by ab initio (MP2/6-311++G**) and density ... -
Nanolayered cobalt–molybdenum sulphides (Co–Mo–S) catalyse borrowing hydrogen C–S bond formation reactions of thiols or H2S with alcohols
Royal Society of Chemistry (2019)Nanolayered cobalt–molybdenum sulphide (Co–Mo–S) materials have been established as excellent catalysts for C–S bond construction. These catalysts allow for the preparation of a broad range of thioethers in good to excellent ... -
Nature and Control of Shakeup Processes in Colloidal Nanoplatelets
American Chemical Society (2020-10-29)Recent experiments suggest that the photoluminescence line width of CdSe nanoplatelets (NPLs) and core/shell CdSe/CdS NPLs may be broadened by the presence of shakeup (SU) lines from negatively charged trions. We carry ...
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Nature of Irreversible Inhibition of Human 20S Proteasome by Salinosporamide A. The Critical Role of Lys–Asp Dyad Revealed from Electrostatic Effects Analysis
American Chemical Society (2021-03-05)20S proteasome is the enzymatic core engine involved in the processes of cellular protein regulation, thus becoming a promising target inter alia in the therapy of many diseases. In this work, the mechanism of the irreversible ...
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Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory
Wiley-Blackwell (2012)We analyze the behavior of the energy profile of the ring-closure process for the transformation of (3Z,5Z)-octa-1,3,5,7-tetraene 5 to (1Z,3Z,5Z)-cycloocta-1,3,5-triene 6 through a combination of electron localization ...
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New Ag(I)–Iminophosphorane Coordination Polymers as Efficient Catalysts Precursors for the MW-Assisted Meyer–Schuster Rearrangement of Propargylic Alcohols in Water
American Chemical Society (2013)Treatment of the N-thiophosphorylated iminophosphorane ligands (PTA)═NP(═S)(OR)2 [PTA = 1,3,5-triaza-7-phosphaadamantane, 3a and 3b] and (DAPTA)═NP(═S)(OR)2 [DAPTA = 3,7-diacetyl-1,3,7-triaza-5-bicyclo[3.3.1]nonane, 4a and ...
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New challenges during pandemic times for laboratory subjects
International Academy of Technology, Education and Development (IATED) (2022)The second semester of the academic year 2019/20 was severely affected in Spain by home confinement due to the state of alarm decreed as a result of the SARS-CoV-2 pandemic (COVID-19). The teaching guides for all the ...
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New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis
John Wiley & Sons (2013-02)The electronic structure of iron-oxo porphyrin π-cation radical complex Por·+FeIV[DOUBLE BOND]O (S[BOND]H) has been studied for doublet and quartet electronic states by means of two methods of the quantum chemical topology ...
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New insight into the spectroscopy of LaH by ab-initio methods
Elsevier (2021-07-10)By ab-initio methods, the spectroscopy of lanthanum hydride molecule LaH is predicted and the states involved in all the observed band systems are assigned. So, 34 low - lying 1,3Λ(±) states located below 31400 cm−1 are ...
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New psychoactive substances in several European populations assessed by wastewater-based epidemiology
Elsevier (2021)Wastewater-based epidemiology (WBE) can be a useful tool to face some of the existing challenges in monitoring the use of new psychoactive substances (NPS), as it can provide objective and updated infor- mation. This ...
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New {RuNO} Polyoxometalate [PW11O39RuII(NO)]4-: Synthesis and Reactivity
American Chemical Society (2013)New Ru-containing polyoxometalate [PW11O39RuII(NO)]4- (14-) was obtained in high yield by reaction of [Ru(NO)Cl5]2- with [PW11O39]7- and characterized by multinuclear NMR, cyclic voltammetry, IR spectroscopy, and electrospray ...
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Nine questions on energy decomposition analysis
Wiley (2019-06-28)The paper collects the answers of the authors to the following questions: Is the lack of precision in the definition of many chemical concepts one of the reasons for the coexistence of many partition schemes? ...
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Non-target screening of organic contaminants in marine salts by gas chromatography coupled to high-resolution time-of-flight mass spectrometry
Elsevier (2011-08-15)Gas chromatography coupled to time-of-flight mass spectrometry (GC–TOF MS) has been applied to characterize the organic pollution pattern of marine salt samples collected in saltworks from the Spanish Mediterranean coast. ...
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Novel SrTi1−xFexO3 nanocubes synthesized by microwave-assisted hydrothermal method
Royal Society of Chemistry (2012-03)We report herein for the first time a facile synthesis method to obtain SrTi1−xFexO3 nanocubes by means by a microwave-assisted hydrothermal (MAH) method at 140 °C. The effect of iron addition on the structural and ...
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Noves notes de Química Quàntica (segona edició)
Universitat Jaume I (2010)
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Nuevas tecnologías de la información y la computación aplicadas a la Química
Universitat Jaume I (2010)
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Occurrence and fate of illicit drugs and pharmaceuticals in wastewater from two wastewater treatment plants in Costa Rica
Elsevier (2017)Chemical analysis of raw wastewater in order to assess the presence of biological markers entering a wastewater treatment plant can provide objective information about the health and lifestyle of the population connected ...
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Occurrence of pharmaceutical metabolites and transformation products in the aquatic environment of the Mediterranean area
Elsevier (2021-02-09)The presence of pharmaceutically active substances (PhACs) in aquatic ecosystems is of great concern dueto their constant occurrence in different water systems and potential negative effects on the quality ofwater and ...
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Oil-In-Water Microemulsion Liquid Chromatography
Taylor and Francis (2020)Oil-in-water microemulsions (O/W MEs) are obtained spontaneously by mixing two immiscible liquids (water and oil) in the presence of a surfactant. A co-surfactant is also often needed for ME stabilization. The surfactant ...
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On the catalytic transfer hydrogenation of nitroarenes by a cubane-type Mo3S4 cluster hydride: disentangling the nature of the reaction mechanism
Royal Society of Chemistry (2019)Cubane-type Mo3S4 cluster hydrides decorated with phosphine ligands are active catalysts for the transfer hydrogenation of nitroarenes to aniline derivatives in the presence of formic acid (HCOOH) and triethylamine (Et3N). ...
