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21.
Proportionally spaced cubicB-splines are an appropriate function system for the approximation of titration curves and other sigmoidal functions. They give a smooth weighted leastsquares fit without instability problems. The degree of smoothing depends only on the number of spline function which can be chosen by the user. The equivalence points of titration curves can be estimated with high accuracy from the zeros of the second derivative.The method gives good approximation curves even in the case of empty data regions, i. e. there are no artefacts in subranges where no data points exist. The routine has been tested successfully with large series of simulated and experimental data. 相似文献
22.
《Surface and interface analysis : SIA》2004,36(10):1373-1383
An error analysis for numerically evaluating random uncertainties in x‐ray photoelectron spectroscopy has been implemented in version 2003 of the spectra treatment and analysis software UNIFIT in order to improve the understanding of the statistical basis and the reliability of the model parameters for photoelectron spectra. The theoretical basis as well as two approaches to obtain error limits of the fit parameters have been considered. Several test spectra have been analysed and discussed. A representative example has been chosen to demonstrate the relevance of the error estimation for practical surface analysis. Suggestions for the minimization of errors in the peak‐fitting procedures are presented. Copyright © 2004 John Wiley & Sons, Ltd. 相似文献
23.
Summary A computer procedure TFIT, which uses a molecular superposition force field to flexibly match test compounds to a 3D pharmacophore, was evaluated to find out whether it could reliably predict the bioactive conformations of flexible ligands. The program superposition force field optimizes the overlap of those atoms of the test ligand and template that are of similar chemical type, by applying an attractive force between atoms of the test ligand and template which are close together and of similar type (hydrogen bonding, charge, hydrophobicity). A procedure involving Monte Carlo torsion perturbations, followed by torsional energy minimization, is used to find conformations of the test ligand which cominimize the internal energy of the ligand and the superposition energy of ligand and template. The procedure was tested by applying it to a series of flexible ligands for which the bioactive conformation was known experimentally. The 15 molecules tested were inhibitors of thermolysin, HIV-1 protease or endothiapepsin for which X-ray structures of the bioactive conformation were available. For each enzyme, one of the molecules served as a template and the others, after being conformationally randomized, were fitted. The fitted conformation was then compared to the known binding geometry. The matching procedure was successful in predicting the bioactive conformations of many of the structures tested. Significant deviation from experimental results was found only for parts of molecules where it was readily apparent that the template did not contain sufficient information to accurately determine the bioactive conformation. 相似文献
24.
许多标准和公开出版物中都用双指数函数描述高空核电磁脉冲典型波形。通过数值方法,研究了双指数函数一项重要的性质。根据该性质,详细讨论了高空核电磁脉冲模拟波形数值拟合中,双指数函数特征参数与脉冲峰值、前沿、后沿以及半宽等物理参数的关系,从而提出一种简单有效的脉冲参数计算方法。通过IEC标准中规定的高空核电磁脉冲参数的估计与一个实测高空核电磁脉冲模拟波形的数值拟合,验证了该方法的有效性和可靠性。该方法能够适应多种峰值、前沿和半宽的高宽核电磁脉冲模拟波形的数值拟合。 相似文献
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A new algorithm for computing all roots of polynomials with real coefficients is introduced. The principle behind the new algorithm is a fitting of the convolution of two subsequences onto a given polynomial coefficient sequence. This concept is used in the initial stage of the algorithm for a recursive slicing of a given polynomial into degree-2 subpolynomials from which initial root estimates are computed in closed form. This concept is further used in a post-fitting stage where the initial root estimates are refined to high numerical accuracy. A reduction of absolute root errors by a factor of 100 compared to the famous Companion matrix eigenvalue method based on the unsymmetric QR algorithm is not uncommon. Detailed computer experiments validate our claims. 相似文献
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Combining the experimental research with the simulation calculation, the error evaluation for Zernike polynomials fitting (ZPF) based phase compensation of digital holographic microscopy (DHM) is performed. The obtained results show that the reconstructed phase with high precision can be obtained by ZPF phase compensation algorithm. Moreover, the phase error for ZPF based phase compensation algorithm increases with both the variation of object height and object transverse area, the larger variation of object height, the larger of phase error, and the larger of object transverse area, the faster increase of RMS phase error. To decrease the error of ZPF phase compensation algorithm, it is required to ensure one of the variations of object height and object transverse area to be a small value. Importantly, the proposed method supplies a useful tool for the error evaluation of phase compensation algorithm. 相似文献
29.
詹棠森 《数学的实践与认识》2012,42(22):156-159
通过倒差商-连分式算法,提出了一种保端点非线性有理参数化拟合算法,通过选取中间点的参数化,利用连分式插值法,得到的拟合函数具有保端点性,规律性和灵活性.实例表明,算法减少了连分式插值迭代次数,避免插值连分式的不存在性,所得到拟合值具有更好的精度,大大提高了计算效率,拟合的误差更具有平稳性,逼近效果更好,并具有较好的预测等方面的应用. 相似文献
30.
NMR line‐fitting quantification of polysaccharide N‐acylurea‐based modification in glycoconjugates of Salmonella Typhi Vi polysaccharide 下载免费PDF全文
Raine Garrido Jean Pierre Soubal Leonid Torres Ubel Ramírez Vicente Vérez 《Magnetic resonance in chemistry : MRC》2017,55(8):720-723
The polysaccharides modification via carbodiimide reaction is one of the most applied methods for obtaining conjugated vaccines against Salmonella enterica. However, N‐acylurea carbodiimide adduct generated in the process is a critical impurity in carbohydrate‐based vaccines. A quantitative NMR method was developed for assessing the N‐acylurea carbodiimide adduct impurity. The procedure was based on line‐fitting facilities for processing the NMR signals on complex spectra. The method showed good linearity, accuracy and precision under inter‐operator variation (relative standard deviation <5%). Copyright © 2017 John Wiley & Sons, Ltd. 相似文献