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951.
Safoklov B. B. Atovmyan E. G. Nikonova L. A. Tkachev V. V. Aldoshin S. M. 《Russian Chemical Bulletin》2002,51(12):2224-2229
Pyrrole-2-carbaldehyde isonicotinoylhydrazone (1) and its hydrate [1·H2O] (2) were studied by single-crystal X-ray diffraction analysis. The introduction of the pyrrole substituent into N"-substituted isonicotinic hydrazide (INH) causes the intramolecular redistribution of the electron density compared to those in INHs studied earlier, which increases the basicity of the hydrazone nitrogen atom (N") involved in intermolecular hydrogen bonding. This effect has not been observed in the structures of N"-substituted INHs and benzhydrazides studied previously. Intermolecular hydrogen bonds play a decisive role in the formation of the crystal structures of 1 and 2. 相似文献
952.
953.
《Arabian Journal of Chemistry》2022,15(7):103933
In this study, a fingerprint-activity relationship modeling between chemical fingerprints and antirheumatic activity was established, and multivariate statistical analysis was used to evaluate the quality of Taxilli Herba (TH) from different hosts. Characteristic fingerprints of 20 batches of TH samples were generated by high-performance liquid chromatography coupled with triple quadrupole-time of flight tandem mass spectrometry (HPLC-Triple TOF-MS/MS), and the similarity analysis was calculated based on thirteen common characteristic peaks by hierarchical clustering analysis (HCA). Subsequently, nine efficacy markers were discovered by combining fingerprints and antirheumatic activity through grey correlation analysis (GCA) and bivariate correlation analysis (BCA). Meanwhile, the content of 5 constituents in 9 markers was determined by high-performance liquid chromatography coupled with triple quadrupole-linear ion trap tandem mass spectrometry (HPLC-QTRAP-MS/MS). The comprehensive quality of TH was assessed using multivariate statistical analysis, including principal components analysis (PCA) and technique for order preference by similarity to ideal solution (TOPSIS). The results showed that a high dose of TH extract could markedly ameliorate arthritis damage compared to other doses, with flavonoids playing an important role in the antirheumatic activity. The comprehensive quality of samples from Morus alba L. (SS) was superior to those from Liquidambar formosana Hance (FXS). The present study will demonstrate the markers associated with efficacy, and provide an applicable strategy for more comprehensive quality control and evaluation of TH. 相似文献
954.
Free-energy-perturbation theory from molecular dynamics calculations has been used to obtain the DeltaG of adjoining cavities' formation in water. The DeltaGs for systems with three, five and seven cavities are compared with that of a single cavity of the same volume, and found to be in good agreement. The conditions under which the analytical formulation of the energy of cavity formation proposed by Pierotti holds are discussed. The data for a single cavity have been tabulated and can lend themselves to a simple numerical implementation in standard quantum chemical packages, which can be used when high accuracy for DeltaG(cav) is required. 相似文献
955.
凝胶渗透色谱法测定聚丙烯腈共聚物分子量中宽分布校正法的应用 总被引:4,自引:0,他引:4
应用宽分布校正法对凝胶渗透色谱(GPC)进行了校正,将校正曲线用于聚丙烯腈(PAN)共聚物分子量的计算。对扣除色谱峰扩展效应前后的测试结果与乌氏粘度法测得的数据进行比较。结果表明,应用宽分布校正法时,必须扣除色谱峰扩展效应,才能得到较为准确的测试结果。 相似文献
956.
Kamil Walczak 《Central European Journal of Chemistry》2004,2(3):524-533
An analytical approach to the electron transport phenomena in molecular devices is presented. The analyzed devices are composed
of various molecular bridges attached to two semi-infinite electrodes. Molecular system is described within the tight-binding
model, while the coupling to the electrodes is analyzed through the use of Newns-Anderson chemisorption theory. The current-voltage
(I-V) characteristics are calculated through the integration of transmission function in the standard Landauer formulation.
The essential question of quantum interference effect of electron waves is diseussed in three aspects: (i) the geometry of
a molecular bridge, (ii) the presence of an external magnetic field and (iii) the location of chemical substituent. 相似文献
957.
本文提出一种新的拓扑指数-EA系列指数,它是从表示分子图形的邻接矩阵出发,结合图形中顶点的度构造成EA矩阵,计算EA矩阵的本征值,求出本征值绝对值和指数EAΣ及本征值绝对值最大值指数EAmax,实验表明,EA系列指数具有良好的唯一性和相关性。 相似文献
958.
M. A. Desando Y. P. Handa R. E. Hawkins C. I. Ratcliffe J. A. Ripmeester 《Journal of inclusion phenomena and macrocyclic chemistry》1990,8(1-2):3-16
The structure I clathrate hydrate of carbon monoxide has been studied using dielectric measurements and13C NMR spectroscopy. Broad, weak dielectric absorption curves with maxima at 2.2–3.8 K yieldE
a
= 0.14 kJ mol–1 for the average Arrhenius activation energy associated with the reorientation of the low polarity guest. Except for H2S this represents the fastest reorienting polar guest known among the clathrate hydrates. The low temperature dielectric absorption curves can best be fitted with a Cole-Davidson asymmetric distribution of relaxation times and activation energies (with = 0.06 at 4 × 106 Hz), which at 107 Hz has been resolved into a double symmetric distribution of discrete relaxation times for CO in the small and large cages. The cross-polarization magic angle spinning13C NMR spectra indicate identical chemical shifts for CO in the small and large cages, in contrast to other hydrates. The static spectra show that the CO molecules undergo anisotropic reorientation in the large cages and that there is still considerable mobility at 77 K. One possible model for the anisotropic motion has the CO rapidly moving among sites over each of the 14 faces of the cage with the CO axis orientated towards the cage centre. The cage occupancy ratio at 220 K,
s/
L = 1.11, indicates slightly greater preference of CO for the small cage.Dedicated to Dr D. W. Davidson in honor of his great contributions to the sciences of inclusion phenomena. 相似文献
959.
Summary The paper discusses the effect of the length and structure of the hydrocarbon chain connecting the nitrile group to the silica gel surface on the chromatographic properties of cyanoalkyl phases.When using non-polar and polar mobile phases, the selectivity of the cyanodecyl phases toward PAHs is higher than of the cyanopropyl phase and of hydroxylated silica gel.Polar additives to the mobile phase drastically decrease the retention on silica gel and on the cyanopropyl phase while affect the properties of cyanodecyl phases only to a considerably less degree. Newly synthesized phases with different structures of the hydrocarbon chain are compared with the commerical cyano-and ODS-phases. The retention mechanism on the cyanoalkyl phases is discussed. 相似文献
960.
Easton CJ Lincoln SF Barr L Onagi H 《Chemistry (Weinheim an der Bergstrasse, Germany)》2004,10(13):3120-3128
Molecular reactors are miniature vessels for the assembly of reactants at the molecular level, in order to change the nature of chemical transformations. It seems probable that those that will find most immediate applications are those that change product ratios or give products which would not readily form in the absence of the reactors, and thereby afford easy access to materials that are otherwise difficult to obtain. Molecular machines consist of interrelated parts with separate functions and perform some kind of work, at the molecular level. Practical examples are likely to be relatively uncomplicated and not based on individual functions of single-molecule devices. Instead they will probably rely on extensive redundancy of the molecular components and their interactions and reactions, as well as of the machines themselves. 相似文献