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91.
A three-dimensional pharmacophore model was developed from a series of inhibitors of Aurora A kinase to discover new potent anti-cancer agents using the HypoGen module in the Catalyst software. The pharmacophore model was developed based on the structure of 20 currently available inhibitors, which were carefully selected from the literature. The best hypothesis (Hypo 1) was defined by four features: one hydrogen-bond donor and three hy- drophobic points, with the best correlation coefficient of 0.909, the lowest rms deviation of 1.563, and the highest cost difference of 99.075. The Hypo 1 was then validated by a test set consisting of 24 compounds and by a cross-validation of 95% confidence level through randomizing the data using the CatScramble program, which suggested that a predictive pharmacophore model had been successfully obtained. 相似文献
92.
In this paper we have reviewed the theoretical framework of the coupled-cluster (cc) based linear response model as a tool
for directly calculating energy differences of spectroscopic interest like excitation energy (ee), ionisation potential (ip)
or electron affinity (ea). In this model, the ground state of a many-electron system is described as in a coupled cluster
theory for closed shells. The electronic ground state is supposed to interact with an external photon field of frequencyw, and the poles of the linear response function as a function ofw furnish with the elementary excitations of the system. Depending on the general form of the coupling term chosen, appropriate
difference energies like ee, ip or EA may be generated. Pertinent derivations of the general working equations are reviewed,
and specific details as well as approximations for ee, ip or ea are indicated. It is shown that the theory bears a close resemblance
to the equation of motion (eom) method but is superior to the latter in that the ground state correlation is taken to all orders and may be looked upon
as essentially a variant of renormalisedtda. A perturbative analysis elucidating the underlying perturbative structure of the formulation is also given which reveals
that the theory has a hybrid structure: the correlation terms are treated akin to an open shellmbpt, while the relaxation terms are treated akin to a Green function theory. A critique of the methodvis-a-vis other cc-based approaches for difference energies forms the concluding part of our review. 相似文献
93.
Chattopadhyay S Srivastava AK Bisaria VS 《Applied biochemistry and biotechnology》2002,102(1-6):381-393
The root explants of the germinated seedlings of Podophyllum hexandrum were grown in MS medium supplemented with indole acetic acid (IAA) (2 mg/L) and activated charcoal (0.5%), and healthy callus
culture was obtained after incubation for 3 wk at 20°C. The cultivation of plant cells in shake flask was associated with
problems such as clumping of cells and browning of media, which were solved by the addition of pectinase and polyvinylpyrrolidone.
The effect of major media components and carbon source was studied on the growth and podophyllotoxin production in suspension
culture. It was found that glucose was a better carbon source than sucrose and that NH4
+:NO3
− ratio (total nitrogen concentration of 60 mM) and PO4
3− did not have much effect on the growth and product formation. The relative effect of culture parameters (inoculum level,
pH, IAA, glucose, NH4
+:NO3
− ratio, and PO4
3−) on the overall growth and product response of the plant cell suspension culture was further investigated by Plackett-Burman
design. This indicated that inoculum level, glucose, IAA, and pH had significant effects on growth and production of podophyllotoxin.
To identify the exact optimum concentrations of these parameters on culture growth and podophyllotoxin production, central
composite design experiments were formulated. The overall response equations with respect to growth and podophyllotoxin production
as a function of these culture parameters were developed and used to determine the optimum concentrations of these parameters,
which were pH 6.0, 1.25 mg/L of IAA, 72 g/L of glucose, and inoculum level of 8 g/L. 相似文献
94.
《Electroanalysis》2006,18(21):2115-2120
A new type of voltammetric sensor, Langmuir–Blodgett film of p‐tert‐butylthiacalix[4]arene modified glassy carbon electrode, was advanced and used for determining copper at trace levels by differential pulse stripping voltammetry. Calibration plot was found to be linear in the range of 2×10?8 M to 5×10?6 M; the detection limit was 2×10?9 M. Possible recognition mechanism was also discussed. From determination of Copper in real samples (river, lake and tap water) it can be concluded that the method is rapid, sensitive in determining of copper and can be used in the analysis of natural water samples. 相似文献
95.
Alexander S. Bondarenko Genady A. Ragoisha 《Journal of Solid State Electrochemistry》2005,9(12):845-849
Potentiodynamic electrochemical impedance spectroscopy provides extraction of potential-dependent space charge layer capacitance
from potentiodynamic impedance spectra of non-stationary semiconductor–electrolyte interface. The new technique has been applied
for acquisition of Mott-Schottky plots of cathodically treated TiO2 anodic films. Cathodic treatment in 1 M H2SO4 increases donor density and flat band potential of TiO2. Freshly doped films show hysteresis in the space charge layer capacitance in cyclic potential scans. The subsequent cycling
eliminates the hysteresis but preserves the greater part of the doping effect.
Presented at the 4th Baltic Conference on Electrochemistry, Greifswald, 13–16 March 2005 相似文献
96.
97.
Matteo Scampicchio Nathan S. Lawrence Alessandra Arecchi Stella Cosio Saverio Mannino 《Electroanalysis》2007,19(1):85-90
Cyclic voltammetry has been applied to the rapid measurement of free SH‐compounds in food flours samples. The protocol is based on the electrochemical adaptation of the Ellman's test, where the DTNB reacts with SH‐compounds present in food flour extracts, resulting in the equimolar production of the electroactive compound TNBA which, in turns, reacts with phenylendiamine. The reaction is found to provide an analytical signal from which to quantify indirectly free sulfhydryl compounds in flours extracts. 相似文献
98.
Summary A program is described which calculates the number of effective plates and the coating efficiency over the entire range of a test chromatogram. The peak widths at half height are derived by assuming a Gaussian peak shape. The interpolated peak width at k=4 is used for computing a standardized number of effective plates. Plate height, column permeability, overall performance and a novel parameter called sampling efficiency are calculated from 5 other figures — i. e. carrier gas code, pressure drop, column length, column temperature and particle size.Dedicated to Dr. Leslie S. Ettre for his 60th birthday. 相似文献
99.
100.
Surface plasmon resonance (SPR) has been successfully applied for the simple, rapid, and label-free assay of various biomolecules. This assay evaluates a novel wavelength modulation SPR biosensor for the detection of tetanus toxin. The wavelength modulation SPR biosensor is designed based on fixing the incident angle of light and measuring the reflected intensities in the resonance wavelength range spanning 400-800 nm simultaneously. Tetanus toxin (TeNT), one of the most potent toxins known, is synthesized as a 150 kDa single polypeptide chain. The SPR biosensor has been shown to be capable of directly detecting concentration of tetanus toxin as low as 0.028 Lf ml−1. Under selected experimental conditions, the SPR biosensor has a good reproducibility, sensitivity and reversibility. The results illustrate how wavelength modulation SPR biosensor can be used to detect biomolecular interactions. 相似文献