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101.
CNDO/force calculations have been employed to calculate the O-H stretching force constants for various structures of associated
water species such as water-dimethylether, water-acetonitrile, water-lithium fluoride, linear and cyclic water polymers. The
variation in the O-H stretching force constant in Am… O-H… Dn species where Am
and Dn represent, respectively,m number of electron-acceptor andn number of electron-donor molecules, is explained on the basis of the cooperativity effect. With increasing electron-acceptor
power of A and electron-donor power of D, the hydrogen-bonded O-H stretching force constant is significantly reduced. The
results obtained in these studies are in general agreement with experimental observations reported earlier. 相似文献
102.
Abdul -Latif K. Al-Jiburi Kisma H. Al-Niami Muthana Shanshal 《Theoretical chemistry accounts》1979,53(4):327-335
The harmonic force constants, vibrational frequencies and integrated intensity ratios of CH2, H2O, CH2O, C2H2, CO2, HCN, CH3, CH4, and C2H4 have been calculated using the MINDO—FORCES program and the Pulay method for the calculation of the molecular force constants. The results obtained are in general quite satisfactory when compared with available literature values. The results are, however, not as satisfactory in case of molecules containing heteroatoms, due to the neglect of some dipolar repulsion integrals for the heteroatoms by the MINDO/3 method. Calculated integrated intensities for CH3 and C2H4 agree well with experimental results. The calculated integrated intensities for other molecules are obtained for the first time and no comparison with published data is therefore possible.Part of the M.Sc. Thesis of K. H. A. 1978. 相似文献
103.
Interfacial layers have been widely applied to study the formation and stability of emulsion-based systems. However, the application of isolated interfaces to address digestibility of emulsions is often limited because of the complexity of experimental methods and results. This review summarizes the latest developments in analytical methods and literature data on effects of digestion on interfacial layers. Particular emphasis is given to understand the changes on interfacial magnitudes during oral, gastric, and duodenal digestion, either applied separately or sequentially. Limitations of interfacial aspects and key factors that influence emulsion microstructure in bulk and lipid digestion are identified. Understanding the behavior of interfacial layers upon gastrointestinal digestion promotes an accurate tracking of the physiological fate of emulsions. 相似文献
104.
Teik-Cheng Lim 《Journal of mathematical chemistry》2003,33(3-4):279-285
The van der Waals forces for non-bonded interaction can be expressed either by the Exponential-6 or by the Lennard-Jones(m-n) potential functions, whereby m > n. Hitherto a relationship exists between the Exponential-6 and the Lennard-Jones(12-6) potential functions, with a scaling factor = 13.772 at or near the equilibrium and = 12.0 for long range interaction. This paper attempts to develop relationships between Exponential-6 and a more generalized Lennard-Jones(m-n). Analysis reveals that the relationship exists only when n = 6 and that two sets of scaling factors (as functions of index m) applies for the relationship between Exponential-6 and the Lennard-Jones(m-6), whereby m > 6. 相似文献
105.
Walter Weissensteiner 《Monatshefte für Chemie / Chemical Monthly》1992,123(8-9):785-800
Summary The conformational possibilities of 5-(3-N,N-dimethylaminopropyl)-5H-dibenzo[a,d]cycloheptene (1), 5-(3-N,N-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo[a,d]cycloheptene (2), and 5-(3-N,N-dimethylaminopropyl)-10,11-dihydro-5H-dibenzo[a,d]cycloheptene (3) are analysed using empirical force field methods. Minimum energy conformations, interconversion pathways, interconversion graphs and interconversion energies are examined in view of the analysis of conformer equilibria of1,2, or3 in solution. In addition, some basic requirements of the analysis of fast interconverting conformers using the lanthanide induced shift method are discussed.
Konformation und interne Beweglichkeit von 5H-Dibenzo[a,d]cyclohepten Derivaten in Lösung. Konformationsanalyse hochflexibler Strukturen, Teil 2
Zusammenfassung Die konformativen Möglichkeiten von 5-(3-N,N-dimethylaminopropyl)-5H-dibenzo[a,d]cyclohepten (1), 5-(3-N,N-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten (2) und 5-(3-N,N-dimethylaminopropyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten (3) wurden mit Hilfe empirischer Kraftfeldmethoden analysiert. Jene Konformationen, die einem energetischen Minimum entsprechen, sowie Interkonversionswege, Interkonversionsgraphen und Interkonversionsenergien wurden in Hinblick auf die Analyse der Konformerengleichgewichte von1,2 oder3 in Lösung untersucht. Weiters werden noch einige grundlegende Voraussetzungen für die Analyse von sich schnell ineinander umwandelnden Konformeren mittels der Lanthaniden-induzierten Verschiebungsmethode besprochen.相似文献
106.
107.
利用AFM和SNOM对淋巴细胞膜表面超微结构及其光学性质的初步研究 总被引:5,自引:0,他引:5
利用原子力显微镜(Atomic Force Microscopy,AFM)对淋巴细胞表面形貌进行了形态学的初步研究,观察到了其膜表面其他显微技术所不能发现的超微结构.同时也运用扫描近场光学显微镜(Scanning Near field Optical Microscopy,SNOM)对淋巴细胞进行成像,观察了其对光的透射、吸收等光学性质,并对两种成像方法进行了比较.研究发现:淋巴细胞膜表面凹凸不平,分布着大量直径几十到几百纳米不等的小颗粒;淋巴细胞中央部位有自发荧光现象.结果表明,AFM和SNOM可作为进一步探讨淋巴细胞的结构与功能关系的有力工具. 相似文献
108.
Three novel perylene polyimides (PPIs) containing p‐n diblock units were designed and synthesized for use in dye‐sensitized mesoporous TiO2 solar cells. They all dissolve in m‐cresol and N‐methyl‐2‐pyrrolidone (NMP). Their visible light absorption, electrochemical and photoelectrochemical properties were systematically studied. The polyimides have band gap energies of 2.16, 2.19 and 2.25 eV deduced from ultraviolet–visible absorption spectra, and electron affinity (Ea) and ionization potential (IP) of ?3.93 and 6.10 eV for PPI1, ?3.94 and 6.13 eV for PPI2, ?3.93 and 6.59 eV for PPI3, respectively, deduced from cyclic voltammogram. Experimental data show that introduction of 4,4′‐bisaminetriphenylamine cannot only greatly enhance optic‐electro conversion efficiency, but also enhance the dissolubility which in favorable for making the devices. The relationship of structure and properties of PPI is discussed and the mechanism of photocurrent generation is explained. Copyright © 2004 John Wiley & Sons, Ltd. 相似文献
109.
M. A. Bueno 《Foundations of Physics Letters》1994,7(4):393-400
In this work it is derived Phipps's Lagrangian function and Phipps's Hamiltonian function. This allows the utilization of Phipps's interaction in the Lagrangian and Hamiltonian frameworks.Dedicated to Thomas E. Phipps, Jr. on the occasion of his 70th birthday (1995). 相似文献
110.
研究了Z切700 nm厚的单晶铌酸锂(LiNbO3)薄膜电畴的调控方法。利用X射线衍射仪(XRD)和原子力显微镜(AFM)对单晶LiNbO3薄膜的晶向和形貌进行了表征,并通过外加电场对单晶LiNbO3薄膜电畴进行调控。研究结果表明,该LiNbO3薄膜具有单一的(006)衍射峰,表面光滑、粗糙度低(均方根粗糙度小于1 nm)。通过外加电场和预设电畴图案对LiNbO3电畴进行精准调控,并测试了电畴稳定性。测试结果显示,调控后的电畴在温度为25~150℃内处于稳定状态,且在30 d内保持稳定,未发生弛豫现象。该研究为LiNbO3电畴工程器件的研发和应用提供了重要的技术支撑。 相似文献