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1.
Ramos Fernando Flores Henoc Camarillo E. Adriana Ledo J. Manuel 《Structural chemistry》2022,33(2):379-388
Structural Chemistry - In the present work, the energy contribution of the sulfur atom in a heterocycle and in a disulfide bond in solid and gas phases was calculated. To achieve this goal,... 相似文献
2.
Fernández Julio R. Gallego Inés Jiménez-Losada Andrés Ordóñez Manuel 《Fuzzy Optimization and Decision Making》2022,21(4):531-551
Fuzzy Optimization and Decision Making - Cost-allocation problems in a fixed network are concerned with distributing the costs for use by a group of clients who cooperate in order to reduce such... 相似文献
3.
Bouhali Nesrine Azzam-Laouir Dalila Monteiro Marques Manuel D. P. 《Journal of Optimization Theory and Applications》2022,194(1):59-91
Journal of Optimization Theory and Applications - We consider a control problem in a finite-dimensional setting, which consists in finding a minimizer for a standard functional defined by way of... 相似文献
4.
Dr. Ran Du Dr. Jan-Ole Joswig Dr. René Hübner Lin Zhou Dr. Wei Wei Prof. Yue Hu Prof. Dr. Alexander Eychmüller 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(21):8370-8377
Noble-metal aerogels (NMAs) have drawn increasing attention because of their self-supported conductive networks, high surface areas, and numerous optically/catalytically active sites, enabling their impressive performance in diverse fields. However, the fabrication methods suffer from tedious procedures, long preparation times, unavoidable impurities, and uncontrolled multiscale structures, discouraging their developments. By utilizing the self-healing properties of noble-metal aggregates, the freezing-promoted salting-out behavior, and the ice-templating effect, a freeze–thaw method is crafted that is capable of preparing various hierarchically structured noble-metal gels within one day without extra additives. In light of their cleanliness, the multi-scale structures, and combined catalytic/optical properties, the electrocatalytic and photoelectrocatalytic performance of NMAs are demonstrated, which surpasses that of commercial noble-metal catalysts. 相似文献
5.
In this paper we study the domain of the generator of stable processes, stable-like processes and more general pseudo- and integro-differential operators which naturally arise both in analysis and as infinitesimal generators of Lévy- and Lévy-type (Feller) processes. In particular we obtain conditions on the symbol of the operator ensuring that certain (variable order) Hölder and Hölder–Zygmund spaces are in the domain. We use tools from probability theory to investigate the small-time asymptotics of the generalized moments of a Lévy or Lévy-type process , for functions f which are not necessarily bounded or differentiable. The pointwise limit exists for fixed if f satisfies a Hölder condition at x. Moreover, we give sufficient conditions which ensure that the limit exists uniformly in the space of continuous functions vanishing at infinity. As an application we prove that the domain of the generator of contains certain Hölder spaces of variable order. Our results apply, in particular, to stable-like processes, relativistic stable-like processes, solutions of Lévy-driven SDEs and Lévy processes. 相似文献
6.
A multivariate calibration method was applied to improve the accuracy of the determination of cadmium in the presence of potassium by total reflection X-ray fluorescence (TXRF). Due to TXRF's relatively low resolution, a particular interference caused by potassium at line Kα 3.31 keV as interference can compromise the cadmium determination at line Lα 3.13 keV, respectively. The method is based on the hypothesis that the application of a multivariate calibration method, for example, partial least squares, could reduce variations due to interference and, consequently, improve the selectivity and accuracy in Cd determination. In this work, this strategy was evaluated on the X-ray fluorescence emission signals between 2.50 and 3.90 keV for a set of 26 different synthetic calibration mixtures and eight different mixtures for external calibration. Based on a certified reference material (Clay 2—CRM051) with high potassium levels, a significant improvement of accuracy for cadmium determination was observed, overcoming the problems associated with spectral interferences by potassium. 相似文献
7.
Cavalcanti André D. D. Melo Bruna A. G. Oliveira Rhelvis C. Santana Maria H. A. 《Applied biochemistry and biotechnology》2019,188(2):527-539
Applied Biochemistry and Biotechnology - The effects of ethanol/broth proportions and the number of steps at varying pH in the presence or absence of sodium chloride (NaCl) were studied as... 相似文献
8.
Structural Chemistry - The energies of 62 minima and 6 transition states have been calculated with the M06-2x functional and the aug-cc-pVDZ basis set. They correspond to carbenes and neutral... 相似文献
9.
Luis Gutiérrez-Arzaluz David Ignacio Ramírez-Palma Lillian G. Ramírez-Palma Prof. Dr. José Enrique Barquera-Lozada Prof. Dr. Jorge Peon Prof. Dr. Fernando Cortés-Guzmán 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(3):775-784
Copper(I) complexes (CICs) are of great interest due to their applications as redox mediators and molecular switches. CICs present drastic geometrical change in their excited states, which interferes with their luminescence properties. The photophysical process has been extensively studied by several time-resolved methods to gain an understanding of the dynamics and mechanism of the torsion, which has been explained in terms of a Jahn–Teller effect. Here, we propose an alternative explanation for the photoinduced structural change of CICs, based on electron density redistribution. After photoexcitation of a CIC (S0→S1), a metal-to-ligand charge transfer stabilizes the ligand and destabilizes the metal. A subsequent electron transfer, through an intersystem crossing process, followed by an internal conversion (S1→T2→T1), intensifies the energetic differences between the metal and ligand within the complex. The energy profile of each state is the result of the balance between metal and ligand energy changes. The loss of electrons originates an increase in the attractive potential energy within the copper basin, which is not compensated by the associated reduction of the repulsive atomic potential. To counterbalance the atomic destabilization, the valence shell of the copper center is polarized (defined by ∇2ρ(r) and ∇2Vne(r)) during the deactivation path. This polarization increases the magnitude of the intra-atomic nuclear–electron interactions within the copper atom and provokes the flattening of the structure to obtain the geometry with the maximum interaction between the charge depletions of the metal and the charge concentrations of the ligand. 相似文献
10.
Manuel G. Ricardo Dayma Llanes Ludger A. Wessjohann Daniel G. Rivera 《Angewandte Chemie (International ed. in English)》2019,58(9):2700-2704
For the first time, the Petasis (borono‐Mannich) reaction is employed for the multicomponent labeling and stapling of peptides. The report includes the solid‐phase derivatization of peptides at the N‐terminus, Lys, and N?‐MeLys side‐chains by an on‐resin Petasis reaction with variation of the carbonyl and boronic acid components. Peptides were simultaneously functionalized with aryl/vinyl substituents bearing fluorescent/affinity tags and oxo components such as dihydroxyacetone, glyceraldehyde, glyoxylic acid, and aldoses, thus encompassing a powerful complexity‐generating approach without changing the charge of the peptides. The multicomponent stapling was conducted in solution by linking N?‐MeLys or Orn side‐chains, positioned at i, i+7 and i, i+4, with aryl tethers, while hydroxy carbonyl moieties were introduced as exocyclic fragments. The good efficiency and diversity oriented character of these methods show prospects for peptide drug discovery and chemical biology. 相似文献