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1.
Umie F.M. Haziz Rosenani A. Haque Shun-Ze Zhan Hassan H. Abdallah Mohd R. Razali 《应用有机金属化学》2020,34(10):e5818
The synthesis and characterizations for a series of dinuclear gold (I)-di-NHC complexes, 1–8 through the trans-metalation method of their respective silver (I)-di-NHC complexes, i–viii are reported (where NHC = N-heterocyclic carbene). The successful complexation of a series of unusual non-symmetrical and symmetrical di-NHC ligands, 3,3'-(ethane-1,2-diyl)-1-alkylbenzimidazolium-1'-butylbenzimidazolium (with alkyl = methyl, ethyl, propyl, butyl, pentyl, hexyl, heptyl, benzyl) with the gold (I) ions are suggested by elemental analysis, Fourier transform-infrared, 1H- and 13C-NMR data. The 13C-NMR spectra of 1–8 show a singlet sharp peak in the range of 190.00–192.00 ppm, indicating the presence of a carbene carbon that bonded to the gold (I) ion. From single crystal X-ray diffraction data, the structure of complex 6 with the formula of [di-NHC-Au (I)]2·2PF6 is obtained [where NHC = 3,3'-(ethane-1,2-diyl)-1-hexylbenzimidazolium-1'-butylbenzimidazolium]. The photophysical study in solid state of 6 displays an intense photoluminescence with a strong emission maxima, λem = 480 nm, upon excitation at 340 nm at room temperature. Interestingly, the emission maximum at 77 K shows a structural character with a strong peak at 410 nm, a medium at 433 nm and a weak at 387 nm, accompanied by a tail band to about 500 nm. 相似文献
2.
Semi-empirical molecular orbital calculations were carried out for the compounds (C2H5)3As, (C2H5)3Ga and RAsH2 (R = C2H5, i-C3H7, i-C4H9, and t-C4H9) by using the CNDO/2-U program, and their capability of β-elimination reaction is compared on the basis of the torsion energy to the transition state, electrostatic interactions and orbital overlapping between the central atom and the β-hydrogen, and bond order of the metal-carbon, and carbon-hydrogen bond. In the comparison of (C2H5)3As with (C2H5)3Ga, we found that the β-elimination of (C2H5)3As could hardly be expected to take place in the thermal decomposition. The capability of β-elimination would be smaller in C2H5AsH2 than that in (C2H5)3As. Moreover when the ethyl group is replaced by a t-butyl group in RAsH2, the β-elimination reaction appears to become more difficult and a large possibility for a radical process is suggested. 相似文献
3.
Jerry Green 《International Journal of Game Theory》2005,33(2):159-180
This paper presents an axiomatic characterization of a family of solutions to two-player quasi-linear social choice problems. In these problems the players select a single action from a set available to them. They may also transfer money between themselves.The solutions form a one-parameter family, where the parameter is a non-negative number, t.The solutions can be interpreted as follows: Any efficient action can be selected. Based on this action, compute for each player a “best claim for compensation”. A claim for compensation is the difference between the value of an alternative action and the selected efficient action, minus a penalty proportional to the extent to which the alternative action is inefficient. The coefficient of proportionality of this penalty is t. The best claim for compensation for a player is the maximum of this computed claim over all possible alternative actions. The solution, at the parameter value t, is to implement the chosen efficient action and make a monetary transfer equal to the average of these two best claims. The characterization relies on three main axioms. The paper presents and justifies these axioms and compares them to related conditions used in other bargaining contexts. In Nash Bargaining Theory, the axioms analogous to these three are in conflict with each other. In contrast, in the quasi-linear social choice setting of this paper, all three conditions can be satisfied simultaneously.This work was supported by the Division of Research at the Harvard Business School. Thanks are due to the Cowles Foundation for Research in Economics at Yale University for its kind hospitality during the Spring of 2002. I have received helpful advice and comments from Youngsub Chun, Ehud Kalai, Herve Moulin, Al Roth, Ilya Segal, Adam Szeidl, Richard Zeckhauser, and other members of the Theory Seminars at Harvard, MIT, Princeton, Rice and Northwestern. 相似文献
4.
运用多种密度泛函理论 (DFT)和从头算 (abinitio)方法研究了草酰胺顺、反异构体的分子几何构型 ,结果表明Beck88交换函数与LYP非局域相关函数形成杂化的DFT方法B3LYP与MP2方法计算结果比较吻合。在此基础上选择B3LYP方法对草酰胺分子电子结构、红外光谱和前线分子轨道组成进行了系统研究 ;与实验事实对比分析了气态草酰胺分子中配位原子的反应活性 相似文献
5.
Jie-Hua Mai 《Journal of Mathematical Analysis and Applications》2007,334(2):932-949
In this paper, we present some fixed-point theorems for families of weakly non-expansive maps under some relatively weaker and more general conditions. Our results generalize and improve several results due to Jungck [G. Jungck, Fixed points via a generalized local commutativity, Int. J. Math. Math. Sci. 25 (8) (2001) 497-507], Jachymski [J. Jachymski, A generalization of the theorem by Rhoades and Watson for contractive type mappings, Math. Japon. 38 (6) (1993) 1095-1102], Guo [C. Guo, An extension of fixed point theorem of Krasnoselski, Chinese J. Math. (P.O.C.) 21 (1) (1993) 13-20], Rhoades [B.E. Rhoades, A comparison of various definitions of contractive mappings, Trans. Amer. Math. Soc. 226 (1977) 257-290], and others. 相似文献
6.
用紧耦合方法研究C4+和O6+与He原子碰撞 总被引:2,自引:0,他引:2
用双中心原子轨道紧耦合方法计算了C4+-He以及O6+-He碰撞的单俘获总截面,入射离子的能量范围为10~100keV/amu,所得计算结果在实验误差范围内与实验值很好符合.对满壳层入射离子,研究了单俘获截面随入射离子电荷态的变化,并讨论了原子轨道展开波函数数目对计算结果的影响.p 相似文献
7.
Jiangen Huang Guiqin Zhang Yuanhe Huang Decai Fang Deqing Zhang 《Journal of magnetism and magnetic materials》2006
A one-dimensional (1D) silver (I) complex of nitronyl nitroxide with fairly strong antiferromagnetic interaction, in which the metal ions are diamagnetic, is investigated by means of the ab initio crystal orbital method based on the density functional theory. The calculated values of the magnetic coupling constant (J) are close to the experimental measured J value in the periodic system. The magneto-structural correlation reveals that the existence of an antiferromagnetic coupling pathway along nitronyl nitroxide units via silver (I) ion in this system. The spin population distribution also shows the existence of spin delocalization along the ONCNO–Ag–ONCNO, which affords a rational interpretation for the antiferromagnetic interaction mechanism. 相似文献
8.
Instability of Solitary Waves in Nonlinear Composite Media 总被引:1,自引:0,他引:1
Ye Zhao 《应用数学学报(英文版)》2007,23(2):311-318
In this paper,we investigate a class of Hamiltonian systems arising in nonlinear composite media.By detailed analysis and computation we obtain a decaying estimates on the semigroup and prove the orbitalinstability of two families of explicit solitary wave solutions (slow family in anisotropic case and solitary wavesin isotropic case),which theoretically verify the related guess and numerical results. 相似文献
9.
Orotic acid (vitamin B13) is a key intermediate in biosynthesis of the pyrimidine nucleotides in living organisms, moreover, it may serve as the biological carrier for some metal ions. cis-Diammine(orotato)platinum(II), cis-[Pt(C5H2N2O4)(NH3)2] can be considered as a new potential cisplatin analogue. The FT-Raman and FT-IR spectra of the title complex are reported, for the first time. The molecular structure, vibrational frequencies, and the theoretical infrared and Raman intensities have been calculated by the density functional mPW1PW91 method. The detailed vibrational assignment has been made on the basis of the calculated potential energy distribution. The theoretically predicted IR and Raman spectra show very good agreement with experiment. Natural bond orbital (NBO) analyses were performed for cisplatin, carboplatin and the title complex. The results provided new data on the nature of platinum–ligand bonding in these compounds. Strong intramolecular hydrogen bond between the orotate ligand and the coordinated ammonia group stabilizes the structure of the platinum(II) complex. Thus, it is suggested that the orotate ligand in the title complex is more inert to the substitution reactions than the chloride ligands in cisplatin. 相似文献
10.