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121.
Secondary structure motifs in nucleic acid probes generally impair intended hybridization reactions and so efforts to predict and avoid such structures are commonly employed in probe design schemes. Another key facet of probe design that has received much less attention, however, is that secondary structure at targeted probe binding site regions may also impair hybridization. Thus, evaluation of both probe and target site secondary structures together should improve hybridization prediction and design effectiveness. Several challenges confound this goal, including imperfect empirical rules and parameters underlying predictions and the fact that folding algorithms scale poorly with respect to sequence length. Here, we attempt to quantify the consequences of target site structure on predicted hybridization using sequences sampled from the human genome. We also provide a methodology for choosing a reasonable “window size” around target sites that is as small as possible without compromising folding algorithm prediction accuracy. 相似文献
122.
A new synthetic method for the preparation of allyl amines has been developed. The key steps of this method are enantioselective addition of diethylzinc and [1,3]-chirality transfer through the [3.3] sigmatropic rearrangement of allyl cyanates. Stereocontrolled syntheses of lentiginosine (1) and polyoxamic acid derivative 2 from a common intermediate 7 derived from D-tartaric acid (8), have been accomplished. 相似文献
123.
This paper discusses the kinetic simulation of TiCl4--coinitiated living carbocationic isobutylene (IB) polymerizations governed by dormant-active equilibria, using a mechanistic model. Two kinetic models were constructed from the same underlying mechanism: one using a commercial simulation software package (Predici®), and the other using the method of moments. Parameter estimation from experimental batch reactor data with Predici yielded a rate constant of propagation kp = 4.64 × 108 ± 2.75 × 108 L/mol s, with no constraints imposed. This agrees with kp data measured with diffusion clock and competition methods, but disagrees with kinetically obtained kp values. Estimation of rate constants with Predici® and the GREG parameter estimation software packages revealed that it was difficult to estimate the complete set of kinetic parameters, due to correlated effects of the parameters on model predictions. Estimability analysis confirmed that some of the strongly correlating parameters could not be estimated simultaneously using the available experimental data. Using kp = 6 × 108 ± 2.75 × 108 L/mol s measured by Mayr, and using starting estimates of other rate constants defined by experimentally observed correlations, yielded the set of rate constants required for the simulations. Both kinetic models yielded good agreement with experimental data, with the exception of Mw values that slightly diverged from the theoretically predicted ‘Mw−Mn = constant’ relationship. This may indicate the occurrence of a minor side reaction. However, the kp/k−1 = 17.5 L/mol average run length calculated from measured and simulated MWD data agrees well with earlier literature values. 相似文献
124.
125.
Mahesh Attimarad Katharigatta Narayanaswamy Venugopala Muhammad S. Chohan Marysheela David Efren II Plaza Molina Nagaraja Sreeharsha Anroop Balachandran Nair Christophe Tratrat Abdulrahman Ibrahim Altaysan Abdulmalek Ahmed Balgoname 《Molecules (Basel, Switzerland)》2022,27(10)
A rapid and reproducible hydrophilic liquid chromatography (HILIC) process was established for concomitant determination of remogliflozin etabonate (RE), vildagliptin (VD), and metformin (MF) in a formulation. A face-centered central composite experimental design was employed to optimize and predict the chromatographic condition by statistically studying the surface response model and design space with desirability close to one. A HILIC column with a simple mobile phase of acetonitrile (65% v/v) and 20 mM phosphate buffer (35% v/v, pH 6, controlled with orthophosphoric acid) was used to separate RE, VD, and MF. RE, VD, and MF were separated in 3.6 min using an isocratic mode mobile phase flow at a flow rate of 1.4 mL at room temperature, and the analytes were examined by recording the absorption at 210 nm. The developed HILIC method was thoroughly validated for all parameters recommended by ICH, and linearity was observed in the ranges 20–150 µg/mL, 10–75 µg/mL, and 50–750 µg/mL for RE, VD, and MF, respectively, along with excellent regression coefficients (r2 > 0.999). The calculated percentage relative deviation and relative error ascertained the precision and accuracy of the method. The selectivity and accuracy were further confirmed by the high percentage recovery of added standard drugs to the formulation using the standard addition technique. The robustness of the HILIC processes was confirmed by developing a half-normal probability plot and Pareto chart, as the slight variation of a single factor had no significant influence on the assay outcomes. Utilization of the optimized HILIC procedure for concurrent quantification of RE, VD, and MF in solid dosage forms showed accurate and reproducible results. Hence, the fast HILIC method can be regularly employed for the quality assurance of pharmaceutical preparations comprising RE, VD, and MF. 相似文献
126.
Ahmed I. Foudah Sultan Alshehri Faiyaz Shakeel Mohammed H. Alqarni Tariq M. Aljarba Prawez Alam 《Molecules (Basel, Switzerland)》2022,27(13)
The study aimed to develop a new reverse-phase high-performance liquid chromatography (RP-HPLC) method with diode array detection (DAD) detection for simultaneous estimation of escitalopram (EST) and clonazepam (CZP) in tablet dosage forms with a quality by design (QbD) approach. The chromatographic conditions were optimized by Box-Behnken design (BBD) and developed method was validated for the linearity, system suitability, accuracy, precision, robustness, sensitivity, and solution stability according to International Council for Harmonization (ICH) guidelines. EST and CZP standard drugs peaks were separated at retention times of 2.668 and 5.046 min by C-18 column with dimension of 4.6 × 100 mm length and particle size packing 2.5 µm. The mobile phase was methanol: 0.1% orthophosphoric acid (OPA) (25:75, v/v), with a flow rate of 0.7 mL/min at temperature of 26 °C. The sample volume injected was 20 µL and peaks were detected at 239 nm. Using the standard calibration curve, the % assay of marketed tablet was founded 98.89 and 98.76 for EST and CZP, respectively. The proposed RP-HPLC method was able to detect EST and CZP in the presence of their degradation products, indicating the stability-indicating property of the developed RP-HPLC method. The validation parameter’s results in terms of linearity, system suitability, accuracy, precision, robustness, sensitivity, and solution stability were in an acceptable range as per the ICH guidelines. The newly developed RP-HPLC method with QbD application is simple, accurate, time-saving, and economic. 相似文献
127.
作为零位干涉检测方法中非常有前途的一种方法.计算全息可以用于非旋转对称的非球面的检测.以三次相位板为例,阐述了利用计算全息图检测非旋转对称的非球面的基本原理.分析并推导了三次相位传播过程引入的高阶波像差的理论公式,给出了三次相位板的检测系统的没计结果.详细讨论了计算全息图衍射级次的分离以及计算全息图的二元化,给出了振幅型的计算全息图的图样.计算全息图的刻线最小问隔是40μm,计算全息图的制作精度对检测结果的波前误差的影响仅仅为0.005λ.对检测系统作了详细的公差分析,结果表明所有调整公差对整个检测系统的影响和方根值为83.954 nm. 相似文献
128.
129.
This study addresses the effectiveness of a simple stiffness tailoring concept to delay damage initiation, control damage progression, and improve residual strength in tensile-loaded composite plates with a central circular cutout. The tailoring concept is to simply reposit all axially oriented (0°) material into regions near the edge of the plate away from the cutout. This tailoring is done in a way so as not to affect the weight of the plate. This accomplishes several beneficial changes in the way that the plate resists loading with no increases in material cost or weight. Lowering the axial stiffness of the laminate surrounding the cutout lowers the stress concentration. Increasing the axial stiffness near edges of the plate attracts loading away from the vicinity of the cutout to further lower stresses in the critical cutout region. This study focuses on in-plane response including damage progression and residual strength as a function of the degree of tailoring and cutout size. Strength and stiffness properties typical of IM7/8551-7 preperg material were assumed and a modified version of the Hashin failure criteria was used to identify the local damage. Results show that tailoring can significantly increase the damage initiation load and the residual strength. In some cases, observed evidence shows that tailoring performs as a damage arrest mechanism. 相似文献
130.
Ashraf M. Muhammad Ali Zari Nouf H. Alsubhi Maryam H. Al-Zahrani Rana Abdullah Alghamdi Mai M. Labib 《Molecules (Basel, Switzerland)》2022,27(14)
Aptamers, the nucleic acid analogs of antibodies, bind to their target molecules with remarkable specificity and sensitivity, making them promising diagnostic and therapeutic tools. The systematic evolution of ligands by exponential enrichment (SELEX) is time-consuming and expensive. However, regardless of those issues, it is the most used in vitro method for selecting aptamers. Therefore, recent studies have used computational approaches to reduce the time and cost associated with the synthesis and selection of aptamers. In an effort to present the potential of computational techniques in aptamer selection, a simple sequence-based method was used to design a 69-nucleotide long aptamer (mod_09) with a relatively stable structure (with a minimum free energy of −32.2 kcal/mol) and investigate its binding properties to the tyrosine kinase domain of the NT-3 growth factor receptor, for the first time, by employing computational modeling and docking tools. 相似文献