14 resultados para Hückel-Möbius transition states

em Universidade do Minho


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In recent years the research of sensors with good sensitivity and good selectivity in aqueous medium has been of great interest. Chemosensors soluble in aqueous media are very interesting, because of the importance in revealing a number of biological processes, disease states and environmental pollutions. 2,4,5-Triaryl-imidazoles are versatile compounds with application in medicine, due to their biological activity, and materials sciences, for their interesting optical properties. These properties can be tuned by careful selection of substituents at positions 2, 4 and 5: replacement of the aryl group by a heterocyclic group results in larger π-conjugated systems with improved optical properties for application in nonlinear optics, OLEDs, DNA intercalators, and chemosensors. In this communication, we report the synthesis of new phenanthroimidazoles, substituted at position 2 with (hetero)aryl groups of different electronic character, in order to evaluate their photophysical properties and chemosensory ability. The new derivatives were characterized by the usual techniques and a detailed photophysical study was undertaken. The evaluation of the compounds as fluorimetric chemosensors was carried out by performing titrations in acetonitrile and acetonitrile/water in the presence of relevant organic and inorganic anions, and of alkaline, alkaline-earth and transition metal cations.

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Dissertação de mestrado em Psicologia Aplicada

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This Letter presents a search for a hidden-beauty counterpart of the X(3872) in the mass ranges 10.05--10.31 GeV and 10.40--11.00 GeV, in the channel Xb→π+π−Υ(1S)(→μ+μ−), using 16.2 fb−1 of s√=8 TeV pp collision data collected by the ATLAS detector at the LHC. No evidence for new narrow states is found, and upper limits are set on the product of the Xb cross section and branching fraction, relative to those of the Υ(2S), at the 95% confidence level using the CLS approach. These limits range from 0.8% to 4.0%, depending on mass. For masses above 10.1 GeV, the expected upper limits from this analysis are the most restrictive to date. Searches for production of the Υ(13DJ), Υ(10860), and Υ(11020) states also reveal no significant signals.

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We search for evidence of physics beyond the Standard Model in the production of final states with multiple high transverse momentum jets, using 20.3 fb−1 of proton-proton collision data recorded by the ATLAS detector at s√ = 8 TeV. No excess of events beyond Standard Model expectations is observed, and upper limits on the visible cross-section for non-Standard Model production of multi-jet final states are set. Using a wide variety of models for black hole and string ball production and decay, the limit on the cross-section times acceptance is as low as 0.16 fb at the 95% CL for a minimum scalar sum of jet transverse momentum in the event of about 4.3 TeV. Using models for black hole and string ball production and decay, exclusion contours are determined as a function of the production mass threshold and the gravity scale. These limits can be interpreted in terms of lower-mass limits on black hole and string ball production that range from 4.6 to 6.2 TeV.

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The results of a search for charged Higgs bosons decaying to a τ lepton and a neutrino, H±→τ±ν, are presented. The analysis is based on 19.5 fb−1 of proton--proton collision data at s√=8 TeV collected by the ATLAS experiment at the Large Hadron Collider. Charged Higgs bosons are searched for in events consistent with top-quark pair production or in associated production with a top quark. The final state is characterised by the presence of a hadronic τ decay, missing transverse momentum, b-tagged jets, a hadronically decaying W boson, and the absence of any isolated electrons or muons with high transverse momenta. The data are consistent with the expected background from Standard Model processes. A statistical analysis leads to 95% confidence-level upper limits on the product of branching ratios B(t→bH±)×B(H±→τ±ν), between 0.23% and 1.3% for charged Higgs boson masses in the range 80--160 GeV. It also leads to 95% confidence-level upper limits on the production cross section times branching ratio, σ(pp→tH±+X)×B(H±→τ±ν), between 0.76 pb and 4.5 fb, for charged Higgs boson masses ranging from 180 GeV to 1000 GeV. In the context of different scenarios of the Minimal Supersymmetric Standard Model, these results exclude nearly all values of tanβ above one for charged Higgs boson masses between 80 GeV and 160 GeV, and exclude a region of parameter space with high tanβ for H± masses between 200 GeV and 250 GeV.

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The production of a W boson decaying to eν or μν in association with a W or Z boson decaying to two jets is studied using 4.6 fb−1 of proton--proton collision data at s√=7 TeV recorded with the ATLAS detector at the LHC. The combined WW+WZ cross section is measured with a significance of 3.4σ and is found to be 68±7 (stat.)±19 (syst.) pb, in agreement with the Standard Model expectation of 61.1±2.2 pb. The distribution of the transverse momentum of the dijet system is used to set limits on anomalous contributions to the triple gauge coupling vertices and on parameters of an effective-field-theory model.

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Results of a search for new phenomena in final states with an energetic jet and large missing transverse momentum are reported. The search uses 20.3 fb−1 of s√=8 TeV data collected in 2012 with the ATLAS detector at the LHC. Events are required to have at least one jet with pT>120 GeV and no leptons. Nine signal regions are considered with increasing missing transverse momentum requirements between EmissT>150 GeV and EmissT>700 GeV. Good agreement is observed between the number of events in data and Standard Model expectations. The results are translated into exclusion limits on models with large extra spatial dimensions, pair production of weakly interacting dark matter candidates, and production of very light gravitinos in a gauge-mediated supersymmetric model. In addition, limits on the production of an invisibly decaying Higgs-like boson leading to similar topologies in the final state are presented.

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CONSPECTUS: Two-dimensional (2D) crystals derived from transition metal dichalcogenides (TMDs) are intriguing materials that offer a unique platform to study fundamental physical phenomena as well as to explore development of novel devices. Semiconducting group 6 TMDs such as MoS2 and WSe2 are known for their large optical absorption coefficient and their potential for high efficiency photovoltaics and photodetectors. Monolayer sheets of these compounds are flexible, stretchable, and soft semiconductors with a direct band gap in contrast to their well-known bulk crystals that are rigid and hard indirect gap semiconductors. Recent intense research has been motivated by the distinct electrical, optical, and mechanical properties of these TMD crystals in the ultimate thickness regime. As a semiconductor with a band gap in the visible to near-IR frequencies, these 2D MX2 materials (M = Mo, W; X = S, Se) exhibit distinct excitonic absorption and emission features. In this Account, we discuss how optical spectroscopy of these materials allows investigation of their electronic properties and the relaxation dynamics of excitons. We first discuss the basic electronic structure of 2D TMDs highlighting the key features of the dispersion relation. With the help of theoretical calculations, we further discuss how photoluminescence energy of direct and indirect excitons provide a guide to understanding the evolution of the electronic structure as a function of the number of layers. We also highlight the behavior of the two competing conduction valleys and their role in the optical processes. Intercalation of group 6 TMDs by alkali metals results in the structural phase transformation with corresponding semiconductor-to-metal transition. Monolayer TMDs obtained by intercalation-assisted exfoliation retains the metastable metallic phase. Mild annealing, however, destabilizes the metastable phase and gradually restores the original semiconducting phase. Interestingly, the semiconducting 2H phase, metallic 1T phase, and a charge-density-wave-like 1T' phase can coexist within a single crystalline monolayer sheet. We further discuss the electronic properties of the restacked films of chemically exfoliated MoS2. Finally, we focus on the strong optical absorption and related exciton relaxation in monolayer and bilayer MX2. Monolayer MX2 absorbs as much as 30% of incident photons in the blue region of the visible light despite being atomically thin. This giant absorption is attributed to nesting of the conduction and valence bands, which leads to diversion of optical conductivity. We describe how the relaxation pathway of excitons depends strongly on the excitation energy. Excitation at the band nesting region is of unique significance because it leads to relaxation of electrons and holes with opposite momentum and spontaneous formation of indirect excitons.

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A search for the associated production of the Higgs boson with a top quark pair is performed in multilepton final states using 20.3 fb−1 of proton-proton collision data recorded by the ATLAS experiment at s√=8 TeV at the Large Hadron Collider. Five final states, targeting the decays H→WW∗, ττ, and ZZ∗, are examined for the presence of the Standard Model (SM) Higgs boson: two same-charge light leptons (e or μ) without a hadronically decaying τ lepton; three light leptons; two same-charge light leptons with a hadronically decaying τ lepton; four light leptons; and one light lepton and two hadronically decaying τ leptons. No significant excess of events is observed above the background expectation. The best fit for the tt¯H production cross section, assuming a Higgs boson mass of 125 GeV, is 2.1+1.4−1.2 times the SM expectation, and the observed (expected) upper limit at the 95% confidence level is 4.7 (2.4) times the SM rate. The p-value for compatibility with the background-only hypothesis is 1.8σ; the expectation in the presence of a Standard Model signal is 0.9σ.

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A search for a new resonance decaying to a W or Z boson and a Higgs boson in the ℓℓ/ℓν/νν+bb¯ final states is performed using 20.3 fb−1 of pp collision data recorded at s√= 8 TeV with the ATLAS detector at the Large Hadron Collider. The search is conducted by examining the WH/ZH invariant mass distribution for a localized excess. No significant deviation from the Standard Model background prediction is observed. The results are interpreted in terms of constraints on the Minimal Walking Technicolor model and on a simplified approach based on a phenomenological Lagrangian of Heavy Vector Triplets.

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This paper presents a search for Higgs bosons decaying to four leptons, either electrons or muons, via one or two light exotic gauge bosons Zd, H→ZZd→4ℓ or H→ZdZd→4ℓ. The search was performed using pp collision data corresponding to an integrated luminosity of about 20 fb−1 at the center-of-mass energy of s√=8TeV recorded with the ATLAS detector at the Large Hadron Collider. The observed data are well described by the Standard Model prediction. Upper bounds on the branching ratio of H→ZZd→4ℓ and on the kinetic mixing parameter between the Zd and the Standard Model hypercharge gauge boson are set in the range (1--9)×10−5 and (4--17)×10−2 respectively, at 95% confidence level assuming the Standard Model branching ratio of H→ZZ∗→4ℓ, for Zd masses between 15 and 55 GeV. Upper bounds on the effective mass mixing parameter between the Z and the Zd are also set using the branching ratio limits in the H→ZZd→4ℓ search, and are in the range (1.5--8.7)×10−4 for 15

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Hybrid logics, which add to the modal description of transition structures the ability to refer to specific states, offer a generic framework to approach the specification and design of reconfigurable systems, i.e., systems with reconfiguration mechanisms governing the dynamic evolution of their execution configurations in response to both external stimuli or internal performance measures. A formal representation of such systems is through transition structures whose states correspond to the different configurations they may adopt. Therefore, each node is endowed with, for example, an algebra, or a first-order structure, to precisely characterise the semantics of the services provided in the corresponding configuration. This paper characterises equivalence and refinement for these sorts of models in a way which is independent of (or parametric on) whatever logic (propositional, equational, fuzzy, etc) is found appropriate to describe the local configurations. A Hennessy–Milner like theorem is proved for hybridised logics.

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Chlorine is the most commonly used agent for general disinfection, particularly for microbial growth control in drinking water distribution systems. The goals of this study were to understand the effects of chlorine, as sodium hypochlorite (NaOCl), on bacterial membrane physicochemical properties (surface charge, surface tension and hydrophobicity) and on motility of two emerging pathogens isolated from drinking water, Acinetobacter calcoaceticus and Stenotrophomonas maltophilia. The effects of NaOCl on the control of single and dual-species monolayer adhered bacteria (2 h incubation) and biofilms (24 h incubation) was also assessed. NaOCl caused significant changes on the surface hydrophobicity and motility of A. calcoaceticus, but not of S. maltophilia. Planktonic and sessile S. maltophilia were significantly more resistant to NaOCl than A. calcoaceticus. Monolayer adhered co-cultures of A. calcoaceticus-S. maltophilia were more resilient than the single species. Oppositely, dual species biofilms were more susceptible to NaOCl than their single species counterparts. In general, biofilm removal and killing demonstrated to be distinct phenomena: total bacterial viability reduction was achieved even if NaOCl at the higher concentrations had a reduced removal efficacy, allowing biofilm reseed. In conclusion, understanding the antimicrobial susceptibility of microorganisms to NaOCl can contribute to the design of effective biofilm control strategies targeting key microorganisms, such as S. maltophilia, and guarantying safe and high-quality drinking water. Moreover, the results reinforce that biofilms should be regarded as chronic contaminants of drinking water distribution systems and accurate methods are needed to quantify their presence as well as strategies complementary/alternative to NaOCl are required to effectively control the microbiological quality of drinking water.