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41.
Dr. Tanya K. Ronson Chandan Giri Dr. N. Kodiah Beyeh Antti Minkkinen Filip Topić Dr. Julian J. Holstein Prof. Kari Rissanen Dr. Jonathan R. Nitschke 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(10):3374-3382
Subtle differences in metal–ligand bond lengths between a series of [M4L6]4? tetrahedral cages, where M=FeII, CoII, or NiII, were observed to result in substantial differences in affinity for hydrophobic guests in water. Changing the metal ion from iron(II) to cobalt(II) or nickel(II) increases the size of the interior cavity of the cage and allows encapsulation of larger guest molecules. NMR spectroscopy was used to study the recognition properties of the iron(II) and cobalt(II) cages towards small hydrophobic guests in water, and single‐crystal X‐ray diffraction was used to study the solid‐state complexes of the iron(II) and nickel(II) cages. 相似文献
42.
We show that fractional (p, p)-Poincaré inequalities and even fractional Sobolev-Poincaré inequalities hold for bounded John domains, and especially for bounded Lipschitz domains. We also prove sharp fractional (1,p)-Poincaré inequalities for s-John domains. 相似文献
43.
Virginia P. Silva Nykänen Mervi A. Puska Antti Nykänen Janne Ruokolainen 《Journal of Polymer Science.Polymer Physics》2013,51(17):1318-1327
This work presents the synthesis of polyphosphazenes bearing L ‐proline methyl ester (ProOMe) and 4‐hydroxy‐l ‐proline methyl ester (HypOMe), aiming for new bioactive polymers for bone repair. The polymers were characterized by 1H and 31P NMR, FTIR, DSC, and TGA. Electrospun fibers were prepared using poly[bis(l ‐proline methyl ester)phosphazene] (PProP), and their potential for biomimetic mineralization, as well as the bulk material, were tested in simulated body fluid (1×SBF). Samples were analyzed between 24 h and 3 weeks of incubation using SEM/EDS and FTIR. After 24 h, spherical and flower‐like shapes of calcium phosphates (CaP) were crystallized on the bulk samples. The nanofibers presented spherical CaP crystals attached to them after 48 h of incubation. The Ca/P molar ratio of the crystals varied from 1.5 to 1.6. According to this study, PProP presents bioactivity in vitro, and its fibers offer sites for CaP nucleation like the collagen fibers in bone. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2013 , 51, 1318–1327 相似文献
44.
45.
Pekka Tiikkainen Antti Poso Olli Kallioniemi 《Journal of computer-aided molecular design》2009,23(4):227-239
In this work, we calculated the pair wise chemical similarity for a subset of small molecules screened against the NCI60 cancer
cell line panel. Four different compound similarity calculation methods were used: Brutus, GRIND, Daylight and UNITY. The
chemical similarity scores of each method were related to the biological similarity data set. The same was done also for combinations
of methods. In the end, we had an estimate of biological similarity for a given chemical similarity score or combinations
thereof. The data from above was used to identify chemical similarity ranges where combining two or more methods (data fusion)
led to synergy. The results were also applied in ligand-based virtual screening using the DUD data set. In respect to their
ability to enrich biologically similar compound pairs, the ranking of the four methods in descending performance is UNITY,
Daylight, Brutus and GRIND. Combining methods resulted always in positive synergy within a restricted range of chemical similarity
scores. We observed no negative synergy. We also noted that combining three or four methods had only limited added advantage
compared to combining just two. In the virtual screening, using the estimated biological similarity for ranking compounds
produced more consistent results than using the methods in isolation. 相似文献
46.
Origin of the failure of classical nucleation theory: incorrect description of the smallest clusters
We carry out molecular Monte Carlo simulations of clusters in an imperfect vapor. We show that down to very small cluster sizes, classical nucleation theory built on the liquid drop model can be used very accurately to describe the work required to add a monomer to the cluster. However, the error made in modeling the smallest of clusters as liquid drops results in an erroneous absolute value for the cluster work of formation throughout the size range. We calculate factors needed to correct the cluster formation work given by the liquid drop model. The corrected work of formation results in nucleation rates in good agreement with recent nucleation experiments on argon and water. 相似文献
47.
Hannes Orelma Antti Korpela Vesa Kunnari Ali Harlin Anna Suurnäkki 《Cellulose (London, England)》2017,24(4):1691-1704
Reinforcing of cellulose nanofibril (CNF) films by partial dissolution with N-methylmorpholine-N-oxide (NMMO) was investigated. The method investigated is composed of impregnation of CNF film with liquid solution of NMMO followed by dry heat activation. The heat activation of the impregnated film was carried out using a heated calendering nip, which enabled simultaneous heating and compression. The partial dissolution of cellulose by NMMO caused a significant increase in the transparency of CNF film due to the decrease of film porosity and increased surface smoothness. The dry strength of the reinforced film was increased from 122 up to 195 MPa. Furthermore, the wet strength of the reinforced film was up to 70% greater than the dry strength of pure CNF film. The changes in the fibrillar structure were investigated with topographical imaging (SEM and AFM) and spectroscopically using NMR and FTIR. No significant changes in the fibril structure or cellulose morphology were observed. Moreover, the treated film resisted significant water pressure, highlighting CNF film’s permanent water resistance. The partial dissolution process with NMMO was also capable of reinforcing a CNF composite film with macro scale structural elements (lyocell short-cut fibres). The strategy investigated is a robust and fast method to improve the mechanical properties of fibrillary cellulose films, allowing them utilization in applications where improved water resistance and fully cellulosic character are required properties. 相似文献
48.
Roles of steroid hormones, and compounds that can influence their levels in cells, are of increasing interest in e.g. cancer research, partly because resistance to hormone therapies often complicates treatment. To elucidate the processes involved, the hormones and related compounds need to be accurately measured. Reversed-phase liquid chromatography with dynamic multiple reaction monitoring mass spectrometric detection in electrospray mode is capable of providing such measurements. Therefore, LC-MS/MS was developed for sensitive, selective analysis of 11 steroid hormones, cholesterol and two prostaglandins. The effects of the tissue matrix, and solid-phase extraction (SPE) sample clean-up, on the LC-MS/MS signals of the hormones were also investigated. The results show that the developed LC-MS/MS method, following SPE clean-up to reduce matrix interference, can detect selected steroids in extracts of mouse tissues. The method provides linear measurements of the steroids at concentrations up to few ng/μL, and limits of detection in the range 0.03-0.2 pg/μL (for some compounds lower than those of previously reported methods). 相似文献
49.
Antti Perälä 《Integral Equations and Operator Theory》2011,71(1):113-128
We study Toeplitz operators between analytic Bloch-type spaces of the unit disk. We construct suitable classes of distributions
that generate bounded Toeplitz operators between these spaces. The classes are naturally connected to the corresponding results
in the reflexive Bergman space setting and previously known results on A
1 and the Bloch space. We also study distributional symbols satisfying logarithmic BMO-condition. In addition, sufficient compactness
criteria are provided. 相似文献
50.
We have performed a comprehensive theoretical investigation of the structural principles of semiconducting clathrate frameworks composed of the Group 14 elements carbon, silicon, germanium, and tin. We have investigated the basic clathrate frameworks, together with their polytypes, intergrowth clathrate frameworks, and extended frameworks based on larger icosahedral building blocks. Quantum chemical calculations with the PBE0 hybrid density functional method provided a clear overview of the structural trends and electronic properties among the various clathrate frameworks. In agreement with previous experimental and theoretical studies, the clathrate II framework proved to be the energetically most favorable, but novel hexagonal polytypes of clathrate II also proved to be energetically very favorable. In the case of silicon, several of the studied clathrate frameworks possess direct and wide band gaps. The band structure diagrams and simulated powder X-ray patterns of the studied frameworks are provided and systematic preliminary evaluation of guest-occupied frameworks is conducted to shed light on the characteristics of novel, experimentally feasible clathrate compositions. 相似文献