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71.
Sara Giarrusso Paola Gori-Giorgi Klaas J. H. Giesbertz 《The European Physical Journal B - Condensed Matter and Complex Systems》2018,91(8):186
The response part of the exchange-correlation potential of Kohn–Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps and excitation energies. Here we analyze this part of the potential in the limit of infinite interaction in density functional theory, showing that in the one-dimensional case it satisfies a very simple sum rule. 相似文献
72.
Selvamuthu Dharmaraja Puneet Pasricha Paola Tardelli 《Journal of statistical physics》2017,169(4):876-888
This article deals with the problem of probabilistic prediction of the time distance to default for a firm. To model the credit risk, the dynamics of an asset is described as a function of a homogeneous discrete time Markov chain subject to a catastrophe, the default. The behaviour of the Markov chain is investigated and the mean time to the default is expressed in a closed form. The methodology to estimate the parameters is given. Numerical results are provided to illustrate the applicability of the proposed model on real data and their analysis is discussed. 相似文献
73.
Paola Acosta Braulio Insuasty Rodrigo Abonia Margarita Gutierrez Jairo Quiroga 《Molecular diversity》2017,21(4):943-955
An efficient route for the synthesis of novel 7-aryl and 7-spiropyrazolo[4\(^{\prime }\),3\(^{\prime }\):5,6]pyrido[2,3-d]pyrimidine derivatives is described. These compounds were obtained by a cyclocondensation reaction between pyrazolopyridinediamines 4 and aldehydes 5 or cyclic ketones 6 in the presence of acetic acid as catalyst. This procedure provides the desired compounds in good yields under a simple two-step methodology. The obtained compounds were evaluated as AChE inhibitors and showed weak AChe inhibition with \(\hbox {IC}_{50} = 115{-}470 \, \upmu \hbox {M}\). 相似文献
74.
Chládková K Escudero P Boersma P 《The Journal of the Acoustical Society of America》2011,130(1):416-428
This paper examines four acoustic properties (duration F0, F1, and F2) of the monophthongal vowels of Iberian Spanish (IS) from Madrid and Peruvian Spanish (PS) from Lima in various consonantal contexts (/s/, /f/, /t/, /p/, and /k/) and in various phrasal contexts (in isolated words and sentence-internally). Acoustic measurements on 39 speakers, balanced by dialect and gender, can be generalized to the following differences between the two dialects. The vowel /a/ has a lower first formant in PS than in IS by 6.3%. The vowels /e/ and /o/ have more peripheral second-formant (F2) values in PS than in IS by about 4%. The consonant /s/ causes more centralization of the F2 of neighboring vowels in IS than in PS. No dialectal differences are found for the effect of phrasal context. Next to the between-dialect differences in the vowels, the present study finds that /s/ has a higher spectral center of gravity in PS than in IS by about 10%, that PS speakers speak slower than IS speakers by about 9%, and that Spanish-speaking women speak slower than Spanish-speaking men by about 5% (irrespective of dialect). 相似文献
75.
This work investigated the measurement of vibrato and tremor extent values. Related works have not explored the possibility of measuring extent in the spectra of fundamental frequency (f(0)) low-frequency undulations. It is shown here that by canceling average (DC) values and baseline drifts of f(0) contours, as well as weighting the respective spectra by the time window DC value, extent measures can be promptly obtained in the frequency domain. The method is illustrated with measurements from synthetic and human data. 相似文献
76.
Summary The phosphorus ylide obtained from the reaction between 2-aminobenzo[d]isothiazol-3-one and dimethyl acetylenedicarboxylate in the presence of triphenylphosphine undergoes a smooth intramolecular
Wittig-type reaction to produce, in a one-pot reaction, 3-H-benzo[d]pyrazolo[1,5-b]isothiazole-2,3a-dicarboxylic acid dimethyl ester, a novel functionalized heterocyclic compound. 相似文献
77.
Yanpeng Xue Eirini Maria Paschalidou Paola Rizzi Livio Battezzati Hans-Jörg Fecht 《哲学杂志》2018,98(30):2769-2781
Nanoporous gold thin films have been fabricated through chemical de-alloying of Au-based nanoglass with a nanocolumnar structure, with composition Au40Cu28Ag7Pd5Si20 (at.%), that had previously been deposited by magnetron sputtering. By varying the de-alloying conditions, gold ligaments ranging from 20 to 100?nm were obtained. The microstructure and chemical composition of the as-prepared films were characterised by various techniques. Surface-enhanced Raman scattering (SERS) of thin films was investigated using rhodamine 6G. The results indicate that the main microstructural features with interconnected ligaments and defects of nanoporous gold result in significant SERS enhancement. 相似文献
78.
Particularly-shaped silver nanostructures are successfully applied in many scientific fields, such as nanotechnology, catalysis, (nano)engineering, optoelectronics, and sensing. In recent years, the production of shape-controlled silver-based nanostructures and the knowledge around this topic has grown significantly. Hence, on the basis of the most recent results reported in the literature, a critical analysis around the driving forces behind the synthesis of such nanostructures are proposed herein, pointing out the important role of surface-regulating agents in driving crystalline growth by favoring (or opposing) development along specific directions. Additionally, growth mechanisms of the different morphologies considered here are discussed in depth, and critical points highlighted. 相似文献
79.
Dr. Marzia Dell'Aera Dr. Filippo Maria Perna Dr. Paola Vitale Dr. Angela Altomare Prof. Alessandro Palmieri Dr. Lewis C. H. Maddock Leonie J. Bole Dr. Alan R. Kennedy Prof. Eva Hevia Prof. Vito Capriati 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(40):8742-8748
We report the first transition metal catalyst- and ligand-free conjugate addition of lithium tetraorganozincates (R4ZnLi2) to nitroolefins. Displaying enhanced nucleophilicity combined with unique chemoselectivity and functional group tolerance, homoleptic aliphatic and aromatic R4ZnLi2 provide access to valuable nitroalkanes in up to 98 % yield under mild conditions (0 °C) and short reaction time (30 min). This is particularly remarkable when employing β-nitroacrylates and β-nitroenones, where despite the presence of other electrophilic groups, selective 1,4 addition to the C=C is preferred. Structural and spectroscopic studies confirmed the formation of tetraorganozincate species in solution, the nature of which has been a long debated issue, and allowed to unveil the key role played by donor additives on the aggregation and structure of these reagents. Thus, while chelating N,N,N’,N’-tetramethylethylenediamine (TMEDA) and (R,R)-N,N,N’,N’-tetramethyl-1,2-diaminocyclohexane (TMCDA) favour the formation of contacted-ion pair zincates, macrocyclic Lewis donor 12-crown-4 triggers an immediate disproportionation process of Et4ZnLi2 into equimolar amounts of solvent-separated Et3ZnLi and EtLi. 相似文献
80.
We consider a classical pure SU(2) gauge theory, and make an ansatz, which separates the spatio-temporal degrees of freedom from the internal ones. This ansatz is gauge-invariant but not Lorentz invariant. In a limit case of the ansatz, obtained through a contraction map, and corresponding to a vacuum solution, the SU(2) gauge field reduces to an operator, which is the product of the generator of a global U(1) group times a Pauli matrix. We give a geometrical interpretation of the ansatz and of the contraction map in the framework of principal fiber bundles. Then, we identify the internal degrees of freedom of the gauge field with the non-commutative coordinates of the fuzzy sphere in the fundamental representation. In this way we obtain a qubit state. 相似文献