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111.
Nonlinear Dynamics - We show that planar continuous alternating systems, which can be used to model systems with seasonality, can exhibit a type of Parrondo’s dynamic paradox, in which the... 相似文献
112.
Elías-Zúñiga Alex Palacios-Pineda Luis Manuel Olvera-Trejo Daniel Martínez-Romero Oscar 《Nonlinear dynamics》2020,102(3):1239-1270
Nonlinear Dynamics - In this paper, the dynamics response of a finite extensibility nonlinear elastic (FENE) absorber attached to a nonlinear primary system is investigated by writing the modal... 相似文献
113.
114.
Dr. Silvia Castro-Fernández Carlos M. Cruz Dr. Inês F. A. Mariz Dr. Irene R. Márquez Vicente G. Jiménez Lucía Palomino-Ruiz Prof. Juan M. Cuerva Dr. Ermelinda Maçôas Dr. Araceli G. Campaña 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(18):7205-7211
A new family of distorted ribbon-shaped nanographenes was designed, synthesized, and their optical and electrochemical properties were evaluated, pointing out an unprecedented correlation between their structural characteristics and the two-photon absorption (TPA) responses and electrochemical band gaps. Three nanographene ribbons have been prepared: a seven-membered-ring-containing nanographene presenting a tropone moiety at the edge, its full-carbon analogue, and a purely hexagonal one. We have found that the TPA cross-sections and the electrochemical band gaps of the seven-membered-ring-containing compounds are higher and lower, respectively, than those of the fully hexagonal polycyclic aromatic hydrocarbon (PAH). Interestingly, the inclusion of additional curvature has a positive effect in terms of non-linear optical properties of those ribbons. 相似文献
115.
Dr. Ignacio Colomer Dr. Mercedes Ureña Dr. Alma Viso Prof. Roberto Fernández de la Pradilla 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(20):4620-4632
The chemo- and stereocontrolled functionalization of conjugated sulfinyl dienes in a cascade process that involves a conjugate addition, diastereoselective protonation and a [2,3]-sigmatropic rearrangement is reported. Enantioenriched 1,4-diol and 1,4-aminoalcohol derivatives are obtained in a very straightforward manner. Further functionalization of these structures, including highly stereoselective epoxidation, dihydroxylation and the stereodivergent synthesis of several polyols in a controlled fashion is described. 相似文献
116.
Dr. Francesc Viñes Prof. Dr. Andreas Görling 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(50):11478-11491
Cu@Pt nanoparticles (NPs) are experimentally regarded as improved catalysts for NOx storage/reduction, with higher activities and selectivities compared with pure Pt or Cu NPs, and with inverse Pt@Cu NPs. Here, a density functional theory-based study on such NP models with different sizes and shapes reveals that the observed enhanced stability of Cu@Pt compared with Pt@Cu NPs is due to energetic reasons. On both types of core@shell NPs, charge is transferred from Cu to Pt, strengthening the NP cohesion energy in Pt@Cu NPs, and spreading charge along the surface in Cu@Pt NPs. The negative surface Pt atoms in the latter diminish the NO bonding owing to an energetic rise of the Pt bands, as detected by the appliance of the d-band model, although other factors, such as atomic low coordination or the presence of an immediate subsurface Pt atom do as well. A charge density difference analysis discloses a donation/back-donation mechanism in the NO adsorption. 相似文献
117.
Muše Ante Jurić Zdeslav Račić Nikola Radica Gojmir 《Journal of Thermal Analysis and Calorimetry》2020,141(1):337-350
Journal of Thermal Analysis and Calorimetry - The main energy source in marine industry is fossil fuel. Diesel engines are main power supply in sea transport at present times and will also be in... 相似文献
118.
Dr. Giovanny Carvalho dos Santos Juan Carlos Roldao Dr. Junqing Shi Dr. Begoña Milián-Medina Prof. Dr. Luiz Carlos da Silva-Filho Dr. Johannes Gierschner 《Chemphyschem》2020,21(16):1797-1804
A combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary strongly under neutral and successively acidic conditions. For this, different DFT functionals were tested for geometry optimization and the TD part to calculate the neutral and different protonated species in a fast screening approach, i. e. using single point calculations in an implicit solvent. Offset-corrected M06HF, hitherto only applied to polymers, was identified as a suitable method to reproduce the absorption spectra in a reasonable fashion for all different substitution pattern and all different protonated species at different pH values; moreover, the method properly predicts the energetic ordering of low-lying n-π* and ππ* transitions, which is decisive for the non-/emissive nature of the different compounds. In all, this might provide a valuable tool for computer-aided design of related classes of compounds. 相似文献
119.
An overview of the smoothed dissipative particle dynamics (SDPD) method is presented in a format that tries to quickly answer questions that often arise among users and newcomers. It is hoped that the status of SDPD is clarified as a mesoscopic particle model and its potentials and limitations are highlighted, as compared with other methods. 相似文献
120.
Ding Yunqiao Li Junying Wang Shijie Junzhang Mu Qiuhong Wang Jingui 《Structural chemistry》2018,29(5):1499-1510
Structural Chemistry - The reaction mechanisms of several amino acids (Asn, Gln, Arg, His, and Lys) in the collagen with aldehyde were studied using density functional theory method. Based on the... 相似文献