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1.
Set-Valued and Variational Analysis - We aim to establish Karush-Kuhn-Tucker multiplier rules involving higher-order complementarity slackness under Hölder metric subregularity. These rules...  相似文献   
2.
We describe the static charge susceptibility and correlation function of the charge density in the twodimensional t-J-V model based on the method of equations of motion for the relaxation functions of the Hubbard operators. We obtain the dependence of the susceptibility and correlation function on the hole concentration and temperature. Charge density waves can develop if the intersite Coulomb interaction is sufficiently strong.  相似文献   
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[2+2] Photocycloaddition of two olefins is a general method to assemble the core scaffold, cyclobutane, found in numerous bioactive molecules. A new approach to synthesize cyclobutanes through multicomponent cascade reactions by merging aldol reaction and Witting reaction with visible-light-induced [2+2] cycloaddition is reported. An array of cyclobutanes with high selectivity has been achieved from commercially available aldehydes, ketones (or phosphorus ylide), and olefins with visible-light irradiation of a catalytic amount of (fac-tris(2-phenylpyridinato-C2,N)iridium) ([Ir(ppy)3]) at room temperature. Control experiments and spectroscopic studies revealed that the triplet–triplet energy transfer from the excited [Ir(ppy)3]* to enones, generated in situ from aldehyde and ketone or aldehyde and phosphorus ylide, is responsible for these simple and efficient muticomponent transformations.  相似文献   
5.
Determination of the ligand-binding affinity is an extremely interesting problem. Normally, the free energy perturbation (FEP) method provides an appropriate result. However, it is of great interest to improve the accuracy and precision of this method. In this context, temperature replica exchange molecular dynamics implementation of the FEP computational approach, which we call replica exchange free energy perturbation (REP) was proposed. In particular, during REP simulations, the system can easily escape from being trapped in local minima by exchanging configurations with high temperatures, resulting in significant improvement in the accuracy and precision of protein–ligand binding affinity calculations. The distribution of the decoupling free energy was enlarged, and its mean values were decreased. This results in changes in the magnitude of the calculated binding free energies as well as in alteration in the binding mechanism. Moreover, the REP correlation coefficient with respect to experiment ( RREP = 0.85 ± 0.15 ) is significantly boosted in comparison with the FEP one ( RFEP = 0.64 ± 0.30 ). Furthermore, the root-mean-square error (RMSE) of REP is also smaller than FEP, RMSEREP = 4.28 ± 0.69 versus RMSEFEP = 5.80 ± 1.11 kcal/mol, respectively. © 2019 Wiley Periodicals, Inc.  相似文献   
6.
Suppose \((M,g_0)\) is a compact Riemannian manifold without boundary of dimension \(n\ge 3\). Using the Yamabe flow, we obtain estimate for the first nonzero eigenvalue of the Laplacian of \(g_0\) with negative scalar curvature in terms of the Yamabe metric in its conformal class. On the other hand, we prove that the first eigenvalue of some geometric operators on a compact Riemannian manifold is nondecreasing along the unnormalized Yamabe flow under suitable curvature assumption. Similar results are obtained for manifolds with boundary and for CR manifold.  相似文献   
7.
A new monofunctionalized pillar[5]arene bearing imidazolium moiety that formed stable [1]pseudorotaxane even at high concentration (100 mmol/L) was reported. [1]Rotaxane was obtained effi ciently through thiol-ene reaction from [1]pseudorotaxane which further confi rmed the formation of [1]pseudorotaxane.  相似文献   
8.
Diketopyrrolopyrrole (DPP)‐based terpolymers—P(DPP‐TPyT) and P(DPP‐T3MTT)—bearing bithiophene donating groups and weak accepting units such as pyridine (Py) or methyl thiophene‐3‐carboxylate (3MT), in the polymer backbone, were successfully synthesized. Although the two polymers had similar physical and electrochemical properties, grazing incidence X‐ray diffraction patterns of P(DPP‐TPyT) and P(DPP‐T3MTT) showed mixed and edge‐on orientations, respectively, in thermally annealed films. Accordingly, the P(DPP‐T3MTT) showed twice the hole mobility of P(DPP‐TPyT) in a thin‐film transistor, and a blended film of P(DPP‐T3MTT) and [6,6]‐phenyl‐C71‐butyric acid methyl ester (PC71BM) showed better power conversion efficiency in a polymer solar cell. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016 , 54, 1339‐1347  相似文献   
9.
I n this study, we successfully synthesized water/methanol soluble random copolymers with a high dielectric constant, poly(n‐(hydroxymethyl) acrylamide‐co‐5‐(9‐(5‐(diethylamino)pentyl)?2‐(4‐vinylphenyl)?9H‐fluorene(P(NMA‐co‐F6NSt)), which contained chemical crosslinkable segment (NMA) and hole trapping building block (F6NSt). The feeding molar ratios of two monomers (NMA:F6NSt) were set as 100:0, 95:5, 80:20, and 67:33 for the copolymers of P1 , P2 , P3, and P4 , respectively. The crosslinked P(NMA‐co‐F6NSt) thin film could serve as both dielectric and charge storage layers in organic field‐effect transistor (OFET) memory device and exhibited high k (i.e., 4.91–6.47) characteristics, leading to a low voltage operation and a small power consumption. Devices based on the P1 ‐ P4 dielectrics showed excellent insulating properties and good charge storage performance under a low operating voltage in a range of ±5V because of tightly network structures and well‐dispersed trapping cites. In particular, P3 ‐based memory device exhibited a large memory window of 4.13 V with stable data retention stability over 104 s, a large on/off ratio of 104, and good endurance characteristics as high as 200 cycles. The above results suggested that a high‐performance OFET memory device could be facilely achieved using the novel crosslinkable high‐k copolymers. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016 , 54, 3224–3236  相似文献   
10.
A platinum(II) bipyridyl complex bearing bis‐ureidopyrimidinone (Pt‐bisUPy) has been designed and its self‐assembling behavior has been thoroughly investigated by 1H NMR, DOSY NMR, Ubbelohde viscometry analysis, UV/Vis, and emission spectroscopies. Pt‐bisUPy underwent concentration‐dependent ring‐chain polymerization in apolar solvents. Hydrogen‐bonding interactions play an important role during the formation of the supramolecular polymers. Hydrogen‐bonded supramolecular polymers were transformed to nanoparticles in water through the miniemulsion method. These nanoparticles showed strong π–π excimeric emission. Metal‐metal‐to‐ligand charge transfer (MMLCT) from Pt–Pt interactions was not significant in the emission spectrum. The phosphorescence of the nanoparticle persisted even under aerobic conditions. The triplet state of these phosphorescent nanomaterials were long‐lived and possessed moderate emission quantum yields. Furthermore, the low toxicity of these materials promises a place for them in in vitro and in vivo bioimaging.  相似文献   
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