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81.
82.
Longhi G Abbate S Ceraulo L Ceselli A Fornili SL Turco Liveri V 《Physical chemistry chemical physics : PCCP》2011,13(48):21423-21431
Positively charged supramolecular aggregates formed in vacuo by n AOTNa (sodium bis(2-ethylhexyl)sulfosuccinate) molecules and n(c) additional sodium ions, i.e. [AOT(n)Na(n+n(c))](n(c)), have been investigated by molecular dynamics (MD) simulations for n = 1-20 and n(c) = 0-5. Statistical analysis of physical quantities like gyration radii, atomic B-factors and moment of inertia tensors provides detailed information on their structural and dynamical properties. Even for n(c) = 5, all stable aggregates show a reverse micelle-like structure with an internal solid-like core including sodium counterions and surfactant polar heads surrounded by an external layer consisting of the surfactant alkyl chains. Moreover, the aggregate shapes may be approximated by rather flat and elongated ellipsoids whose longer axis increases with n and n(c). The fragmentation patterns of a number of these aggregates have also been examined and have been found to markedly depend on the aggregate charge state. In one particular case, for which experimental findings are available in the literature, a good agreement is found with the present fragmentation data. 相似文献
83.
Steffen Borchers Sandro Bosio Rolf Findeisen Utz-Uwe Haus Philipp Rumschinski Robert Weismantel 《Mathematical Methods of Operations Research》2011,73(3):381-400
This paper focuses on combinatorial feasibility and optimization problems that arise in the context of parameter identification
of discrete dynamical systems. Given a candidate parametric model for a physical system and a set of experimental observations,
the objective of parameter identification is to provide estimates of the parameter values for which the model can reproduce
the experiments. To this end, we define a finite graph corresponding to the model, to each arc of which a set of parameters
is associated. Paths in this graph are regarded as feasible only if the sets of parameters corresponding to the arcs of the
path have nonempty intersection. We study feasibility and optimization problems on such feasible paths, focusing on computational
complexity. We show that, under certain restrictions on the sets of parameters, some of the problems become tractable, whereas
others are NP-hard. In a similar vein, we define and study some graph problems for experimental design, whose goal is to support
the scientist in optimally designing new experiments. 相似文献
84.
This work deals with log‐symmetric regression models, which are particularly useful when the response variable is continuous, strictly positive, and following an asymmetric distribution, with the possibility of modeling atypical observations by means of robust estimation. In these regression models, the distribution of the random errors is a member of the log‐symmetric family, which is composed by the log‐contaminated‐normal, log‐hyperbolic, log‐normal, log‐power‐exponential, log‐slash and log‐Student‐t distributions, among others. One way to select the best family member in log‐symmetric regression models is using information criteria. In this paper, we formulate log‐symmetric regression models and conduct a Monte Carlo simulation study to investigate the accuracy of popular information criteria, as Akaike, Bayesian, and Hannan‐Quinn, and their respective corrected versions to choose adequate log‐symmetric regressions models. As a business application, a movie data set assembled by authors is analyzed to compare and obtain the best possible log‐symmetric regression model for box offices. The results provide relevant information for model selection criteria in log‐symmetric regressions and for the movie industry. Economic implications of our study are discussed after the numerical illustrations. 相似文献
85.
Gleison Gonalves Ferreira Ana Carolina Sousa Quaresma Dayse Lúcia do Nascimento Brando Andrey Moacir do Rosario Marinho Jos Edson de Sousa Siqueira Kamila Leal Correa Jos Otvio Carrra Silva-Júnior Sandro Percario Maria Fni Dolabela 《Molecules (Basel, Switzerland)》2023,28(1)
Cancer is a multifactorial organic dysfunction for which great efforts are being devoted in searching for new treatments and therapeutic adjuvants. Annona muricata is a fruit that has promising activity against several types of cancer, as it contains acetogenins, the metabolite group associated with this action. Thus, the objective of this study was to evaluate, in experimental models, the toxic behavior of an extract and fraction rich in acetogenins from A. muricata seeds and study the acetogenin, Annonacin, in silico. Phytochemical characterization was made by thin layer chromatography, spectroscopy in the infrared region and nuclear magnetic resonance. Toxicity was evaluated by tests of Allium cepa and Artemia salina, and in silico studies using the SwissDock servers DockThor, PharmMapper, ADMETLab, PreADME, Osiris and ProTox. The extract and fraction showed genotoxic activity against meristematic cells of A. cepa, reducing the mitotic index; however, the extract produced great deleterious effects on the system, even causing cell necrosis. In A. Saline, the extract was more toxic than the fraction, but both samples were considered toxic. Annonacin was effectively linked to complex I, and presented different activities regarding toxicity. Thus, the results of this study are promising, highlighting the anticancer potential of acetogenins. 相似文献
86.
87.
Sandro Faedo 《Annali di Matematica Pura ed Applicata》1897,25(1):111-133
Sunto Estendendo e approfondendo classiche ricerche diM. B?cher eU. Dini si dimostra che un'equazione differenziale lineare omogenea d'ordinen, i cui coefficienti sono funzioni quasi continue che soddisfano a opportune condizioni di sommabilità, possiede nell' intorno
di un punto singolare (in cui le dette condizioni non sono verificate) un sistema fondamentale d'integrali che si calcolano
esplicitamente mediante serie derivabili termine a terminen−1 volte. Si confrontano i risultati con quelli ottenuti daFuchs per le equazioni a coefficienti analitici e se ne fa applicazione alla ricerca delle proprietà asintotiche delle soluzioni
di una equazione differenziale lineare omogenea d'ordinen.
Questa Memorta è già apparsa litografata nel 1946 presso la litografia D. Tacchi & F., Pisa. 相似文献
88.
Fabio Fagnani Sandro Zampieri 《Transactions of the American Mathematical Society》1997,349(5):1993-2006
In this paper we study symbolic dynamics over alphabets which are modules over a principal ideal domain, considering topological shifts which are also submodules. Our main result is the classification, up to algebraic and topological conjugacy, of the torsion-free, transitive, finite memory shifts.
89.
Determination of fluquinconazole, pyrimethanil, and clofentezine residues in fruits by liquid chromatography with ultraviolet detection 总被引:1,自引:0,他引:1
A simple method was developed for the determination of fluquinconazole, pyrimethanil, and clofentezine in whole fruit; peel; and pulp of mango, apple, and papaya. These compounds were extracted from fruit samples with a mixture of ethyl acetate-n-hexane (1 + 1, v/v). An aliquot (2 mL) of the extract was evaporated to near dryness under a stream of nitrogen, and the residue was dissolved with 2 mL methanol. The analysis was performed by means of liquid chromatography with ultraviolet detection at 254 nm using a gradient solvent system. The method was validated with fortified fruit samples at concentration levels of 0.05, 0.10, 0.20, and 0.50 mg/kg. Average recoveries (4-8 replicates) ranged from 80 to 95% with relative standard deviations between 3.5 and 12.7%. Detection limits ranged from 0.03 to 0.05 mg/kg for fruit pulp and 0.03 mg/kg for whole fruit. The quantitation limits ranged from 0.05 to 0.10 mg/kg for fruit pulp and 0.05 mg/kg for whole fruit. The analytical method was applied to fruit samples obtained from local markets. 相似文献
90.
Pedro A. Fernandes Elsa S. Henriques Vineet Pande Maria. J. Ramos Ana R. R. Maia André A. S. Almeida Bruno F. B. Silva Carla M. S. Ribeiro César F. B. Ribeiro David S. M. Ribeiro Diana A. P. Fonseca Eva M. S. Cunha Filipe R. N. C. Maia Joana A. A. Pereira João P. G. Pacheco Joaquim A. A. D. Ferreira Liliana R. C. Matos Manuel A. B. P. Pinto Maria C. S. Borges Paulo J. C. R. Magalhães Pedro F. R. D. Teixeira Pedro N. B. C. Veloso Ricarte J. F. Ferreira Sandro S. Gomes Tiago F. Barros Tiago S. J. T. Selão Virgínia M. M. C. Fernandes 《Theoretical chemistry accounts》2005,113(4):197-204
We present a series of new inhibitors of the association between nuclear factor kappa B (NF-B) and the corresponding B site in DNA. They were designed using the lead compound 15-deoxy-12,14 -prostaglandin J2 (PGJ2), which is a natural product with demonstrated inhibitory efficiency for this system. First, the binding mode of PGJ2 to NF-B was unraveled by GOLD docking calculation. Subsequently, substitutions were made to PGJ2 to optimize its association with NF-B. Care was taken not to strongly increase the reactivity of the new compounds, and to keep the overall shape, size and hydrophilicity of the lead compound, which should render them a similar bioavailability. Molecular mechanics calculations were performed to decide on the suitability of the substitutions, and to evaluate the energies of association with NF-B. Density functional theory calculations were performed also to study the overall reactivity of the substituted drugs towards NF-B. Important general conclusions were obtained, concerning the improvement of these natural inhibitors; namely, a set of rational methodologies were deduced to improve the association between the PGJ2 derivatives and NF-B, and their efficiency demonstrated by generating a set of substituted complexes, some of them with a very much increased affinity for NF-B, opening new doors to enlarge the therapeutic capabilities of this class of drugs. 相似文献