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41.
This study presents an alternative to simple estimation of parametric fitting models used in thermal analysis. The addressed problem consists in performing an alternative optimization method to fit thermal analysis curves, specifically TG curves and their first derivatives. This proposal consists in estimating the optimal parameters corresponding to fitting kinetic models applied to thermogravimetric (TG) curves, using evolutionary algorithms: differential evolution (DE), simulated annealing and covariance matrix adapting evolutionary strategy. This procedure does not need to include a vector with the initial values of the parameters, as is currently required. Despite their potential benefits, the application of these methods is by no means usual in the context of thermal analysis curve’s estimation. Simulated TG curves are obtained and fitted using a generalized logistic mixture model, where each logistic component represents a thermal degradation process. The simulation of TG curves in four different scenarios taking into account the extent of processes overlapping allows us to evaluate the final results and thus to validate the proposed procedure: two degradation processes non-overlapped simulated using two generalized logistics, two processes overlapped, four processes non-overlapped and four processes overlapped two by two. The mean square error function is chosen as objective function and the above algorithms have been applied separately and together, i.e., taking the final solution of the DE algorithm is the initial solution of the remaining. The results show that the evolutionary algorithms provide a good solution for adjusting simulated TG curves, better than that provided by traditional methods.  相似文献   
42.
Adsorption experiments and density functional theory (DFT) simulations indicated that Cu(acac)2 is chemisorbed on the monoclinic sheelite (ms)‐BiVO4 surface to form an O2‐bridged binuclear complex (OBBC/BiVO4) like hemocyanin. Multi‐electron reduction of O2 is induced by the visible‐light irradiation of the OBBC/BiVO4 in the same manner as a blue Cu enzyme. The drastic enhancement of the O2 reduction renders ms‐BiVO4 to work as a good visible‐light photocatalyst without any sacrificial reagents. As a model reaction, we show that this biomimetic hybrid photocatalyst exhibits a high level of activity for the aerobic oxidation of amines to aldehydes in aqueous solution and imines in THF solution at 25 °C giving selectivities above 99 % under visible‐light irradiation.  相似文献   
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Synthesis of novel 4,9-methanoundecafulvene [5-(4,9-methanocycloundeca-2',4',6',8',10'-pentaenylidene)pyrimidine-2(1H),4(3H),6(5H)-trione] derivatives 10a-c was accomplished. Their structural characteristics were investigated on the basis of the 1H and 13C NMR and UV-vis spectra. Upon treatment with DDQ, 10a-c underwent oxidative cyclization to give novel 11,13-disubstituted 3,8-methanocycloundeca[8,9-b]pyrimido[5,4-d]furan-12(11H),14(13H)-dionylium tetrafluoroborates 11a-c*BF4- in good yields. The spectroscopic properties of 11a-c*BF4- were studied, and the structural characterization of 11b*BF4- was performed by the X-ray crystal analysis. Cations 11a-c were very stable, and their pKR+ values were determined spectrophotometrically to be 8.3-8.9. The electrochemical reduction of 11a-c exhibited low reduction potentials at -0.43 to -0.45 (V vs Ag/AgNO3) upon cyclic voltammetry (CV). In a search for reactivity, reactions of 11a*BF4- with some nucleophiles, hydride and diethylamine, were carried out to clarify that the methano-bridge controls the nucleophilic attacks to occur with endo-selectivity. The photoinduced oxidation reactions of 11a*BF4- toward some amines under aerobic conditions were carried out to give the corresponding carbonyl compounds in more than 100% yield.  相似文献   
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Polymerization of methyl methacrylate by cyclic ether hydroperoxide–metal acetylacetonate systems for a number of different metals was carried out to compare with the tert-butyl hydroperoxide–metal acetylacetonate initiating systems. The rate of polymerization of methyl methacrylate with cyclic ether hydroperoxides as initiating systems was much higher than that with tert-butyl hydroperoxide. In cyclic ether hydroperoxide initiating systems, V(III), Co(II,III), Fe(III), Cu(II), and Mn(II) promoted the polymerization rate markedly, and Zn(II), Ni(II), Al(III), and Mg(II) had little or no effect; in the tert-butyl hydroperoxide initiating system only V(III), Co(II), and Mn(II) enhanced polymerization rate, and most of other metals showed little or no effect. Furthermore, noticeable differences in color of solution and appearance during polymerization, and in relation between conversion and the degree of polymerization were observed. The effect of metal acetylacetonates on hydroperoxide initiators in polymerization of methyl methacrylate was also compared with that on the decomposition of hydroperoxides.  相似文献   
45.
Shin-ichi Naya 《Tetrahedron》2004,60(41):9139-9148
Ring transformation of 7,9-dimethylcyclohepta[b]pyrimido[5,4-d]furan- 8(7H),10(9H)-dionylium tetrafluoroborate 4+·BF4 to 7,9-dimethylcyclohepta[b]pyrimido[5,4-d]pyrrrole-8(7H),10(9H)-dionylium tetrafluoroborate 6a-d+·BF4 consists of the reaction of 4+·BF4 with amines and subsequent exchange of the counter-ion using aq. HBF4. Reactions of 4+·BF4 with aniline and 4-substituted anilines afforded the corresponding pyrrole derivatives 6a-c+·BF4 directly in good yields. On the other hand, reaction of 4+·BF4 with benzylamine gave the troponeimine intermediate 9, which was not converted to 6d+·BF4 and reverted to 4+·BF4 by adding HBF4; however, it was converted to 6d+·BF4 upon treatment with (COCl)2 or SOCl2, followed by exchange of the counter-ion. In a search for the characteristics of 9, inspection and comparison of the X-ray crystal analyses, NMR and UV-vis spectra, and CV measurement of 9 and N,N-disubstituted troponeimine derivatives 12 were carried out to suggest the remarkable structure of 12 having ionic C-O bonding between the imine-carbon atom and the oxygen atom of the barbituric acid moiety in the solid state. Thus, characteristics of 9 were ascribed to the sterically hindered and favorable conformation of N-protonated troponeimine intermediates. Furthermore, novel photo-induced oxidation reactions of a series of 4+·BF4, 5+·BF4, and 6a,e+·BF4 towards some amines under aerobic conditions were carried out to give the corresponding imines in 455-8362% yields [based on compounds 4+, 5+, and 6a,e+], suggesting the oxidation reaction occurs in an autorecycling process. Mechanistic aspects of the amine-oxidation reaction are also postulated.  相似文献   
46.
This paper studies the effect of quantum computers on Bitcoin mining. The shift in computational paradigm towards quantum computation allows the entire search space of the golden nonce to be queried at once by exploiting quantum superpositions and entanglement. Using Grover’s algorithm, a solution can be extracted in time O(2256/t), where t is the target value for the nonce. This is better using a square root over the classical search algorithm that requires O(2256/t) tries. If sufficiently large quantum computers are available for the public, mining activity in the classical sense becomes obsolete, as quantum computers always win. Without considering quantum noise, the size of the quantum computer needs to be 104 qubits.  相似文献   
47.
Journal of High Energy Physics - In this paper, we study the conical entropy in string theory in the simplest setup of dividing the nine dimensional space into two halves. This corresponds to the...  相似文献   
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The principal aim of the present study is to describe, analyze, and compare from a statistical standpoint the generalized logistic model with some well-known models used in the solid-state kinetics: power law, Avrami–Erofeev, and reaction order. For this purpose, synthetic conversion curves that simulate the kinetic processes were generated using the power law, Avrami–Erofeev, and reaction order models, where the Arrhenius equation was assumed in all the cases. This comprehensive simulation study allows to describe the relationship between the parameters belonging to the proposed generalized logistic model and the pointed traditional models’ parameters, and also to validate the performance of the generalized logistic model in a wide variety of cases where other methods can be applied. Performing this analysis has been necessary to employ some new statistical techniques in thermal analysis modeling as the generalized additive models, and to perform global optimization evolutionary algorithms as the differential evolution for solving the non-linear regression problem. In order to implement these techniques, R statistical software routines were developed and applied.  相似文献   
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