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排序方式: 共有896条查询结果,搜索用时 31 毫秒
91.
Ajay N. Jain Thomas G. Dietterich Richard H. Lathrop David Chapman Roger E. Critchlow Jr. Barr E. Bauer Teresa A. Webster Tomas Lozano-Perez 《Journal of computer-aided molecular design》1994,8(6):635-652
Summary Building predictive models for iterative drug design in the absence of a known target protein structure is an important challenge. We present a novel technique, Compass, that removes a major obstacle to accurate prediction by automatically selecting conformations and alignments of molecules without the benefit of a characterized active site. The technique combines explicit representation of molecular shape with neural network learning methods to produce highly predictive models, even across chemically distinct classes of molecules. We apply the method to predicting human perception of musk odor and show how the resulting models can provide graphical guidance for chemical modifications. 相似文献
92.
Attempts to characterize nucleic acid-silver interactions raise questions about how the free nucleic acid bases interact with silver ions in dilute aqueous solution. Studies of ultraviolet and infrared dichroism lead to the conclusion that with silver(I) ions in dilute solution adenine forms linear polymers, whereas 1-methyladenine forms dimers. The composition and structure of the complexes are further discussed against the background of the spectroscopic results. 相似文献
93.
We present a novel Monte Carlo algorithm for N diffusing finite particles that react on collisions. Using the theory of first-passage processes and time dependent Green's functions, we break the difficult N-body problem into independent single- and two-body propagations circumventing numerous diffusion hops used in standard Monte Carlo simulations. The new algorithm is exact, extremely efficient, and applicable to many important physical situations in arbitrary integer dimensions. 相似文献
94.
Highly photoconductive properties are reported for organic-inorganic hybrid sol-gel thin film materials composed of a classical poly(vinylcarbazole)/2,4,7-trinitro-9-fluorenone (PVK/TNF) polymeric mixture, entrapped in a SiO(2) matrix, whose pores have been chemically modified by organic functional groups. The highest photosensitivity obtained, 3.4 x 10(-10) cm Omega(-1) W(-1) at E 22 V microm(-)1, at the optimum molar ratio between the active components, TNF, PVK, and SiO(2), is in the range of the highest values ever reported for any PVK/TNF-based classical photoconductive material. It is demonstrated that the PVK/TNF-based sol-gel films follow Onsager's classical charge-generation model. The analysis of the photocurrent efficiency (Phi) of PVK/TNF-based sol-gel films by such a model provides the primary quantum yield of thermalized pair formation and the initial thermalized pair distance, phi(0) = 0.12 and r(0) = 66.1 Angstrom, respectively, for the optimized sample. As a result of Onsager's analysis, a notorious improvement of the photocurrent generation process was achieved for low TNF concentrations. 相似文献
95.
This paper considers Hardy–Lieb–Thirring inequalities for higher order differential operators. A result for general fourth-order
operators on the half-line is developed, and the trace inequality
tr( (-D)2 - CHRd,2\frac1|x|4 - V(x) )-g £ Cgò\mathbbRd V(x)+g+ \fracd4 dx, g 3 1 - \frac d 4,\mathrm{tr}\left( (-\Delta)^2 - C^{\mathrm{HR}}_{d,2}\frac{1}{|x|^4} - V(x) \right)_-^{\gamma}\leq C_\gamma\int\limits_{\mathbb{R}^d} V(x)_+^{\gamma + \frac{d}{4}}\,\mathrm{d}x, \quad \gamma \geq 1 - \frac d 4, 相似文献
96.
We theoretically discuss scattering of polaritons in semiconductor microcavities by means of a microscopic model. Taking into account the composite character of excitons (formed by an electron and a hole), we analyze the relation between polarizations of incoming and outgoing polariton states under resonant excitation by linearly polarized laser beams with opposite in-plane momenta. In addition to these polarization selection rules, we investigate the nonlinear processes up to the sixth order and we show the origin of an induced anisotropy due to the excitation beams which is responsible for the operation of an optical gate based on polariton–polariton scattering in a microcavity. 相似文献
97.
98.
99.
Jiri Kos Tomas Gonec Michal Oravec Izabela Jendrzejewska Josef Jampilek 《Molecules (Basel, Switzerland)》2021,26(14)
A set of twenty-four 3-hydroxynaphthalene-2-carboxanilides, disubstituted on the anilide ring by combinations of methoxy/methyl/fluoro/chloro/bromo and ditrifluoromethyl groups at different positions, was prepared. The compounds were tested for their ability to inhibit photosynthetic electron transport (PET) in spinach (Spinacia oleracea L.) chloroplasts. N-(3,5-Difluorophenyl)-, N-(3,5-dimethylphenyl)-, N-(2,5-difluorophenyl)- and N-(2,5-dimethylphenyl)-3-hydroxynaphthalene-2-carboxamides showed the highest PET-inhibiting activity (IC50 ~ 10 µM) within the series. These compounds were able to inhibit PET in photosystem II. It has been found that PET-inhibiting activity strongly depends on the position of the individual substituents on the anilide ring and on the lipophilicity of the compounds. The electron-withdrawing properties of the substituents contribute towards the PET activity of these compounds. 相似文献
100.
Svensson T Andersson M Rippe L Johansson J Folestad S Andersson-Engels S 《Optics letters》2008,33(1):80-82
We present minimalistic and cost-efficient instrumentation employing tunable diode laser gas spectroscopy for the characterization of porous and highly scattering solids. The sensitivity reaches 3 x 10(-6) (absorption fraction), and the improvement with respect to previous work in this field is a factor of 10. We also provide the first characterization of the interference phenomenon encountered in high-resolution spectroscopy of turbid samples. Revealing that severe optical interference originates from the samples, we discuss important implications for system design. In addition, we introduce tracking coils and sample rotation as new and efficient tools for interference suppression. The great value of the approach is illustrated in an application addressing structural properties of pharmaceutical materials. 相似文献
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