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211.
CHENG Peng YAN Shi-Ping LIAO Dai-Zheng BAI Ling-Jun JIANG Zong-Hui WANG Geng-LinDepartment of Chemistry Nankai Uviversity Tianjin China 《中国化学》1994,12(4):314-320
The syntheses and magnetic properties are reported for a series of copper(Ⅱ) complexes prepared from a pentadentate binucleating ligand 2,6-diformyl-4-methylphenol di(benzoyl-hydrazone) (H3L). These complexes incorporate different exogenous ions (X-) into a bridging position to form copper(Ⅱ) binuclear complexes of the formula [Cu2(H2L)X]2+, where X-= Br-(1), Cl-(2), HO-(3), C2H5O-(4) and C3H3N2- (5). The complexes have been characterized with variable temperature magnetic susceptibility (4.2-300 K) and the observed data were fit to those from a modified Bleaney-Bowers equation by least-squares method, giving the exchange integral 2J = -6.2 cm-1 for 1, -76.4 cm-1 for 2, -241.9 cm-1 for 3, -231.1 cm-1 for 4 and -343.8 cm-1 for 5. This suggested that there is an antiferromagnetic interaction between the Cu(Ⅱ) ions and the sequence of the effect of some exogenous bridging ligands on magnetic coupling is corresponding to that in spectrochemical series. 相似文献
212.
This paper describes the structure and magnetic properties of a novel cobalt 1-aminoethylidenediphosphonate compound, namely Co3{CH3C(NH3)(PO3H)(PO3)}2{CH3C(NH3)(PO3H)2}2(H2O)4·2H2O (1). The structure contains a trimer unit of Co3{CH3C(NH3)(PO3H)(PO3)}2 in which two equivalent phosphonate ligands chelate and bridge the three cobalt ions. Each trimer unit is further linked to its four equivalent neighbors through corner-sharing of CoO6 octahedra and CPO3 tetrahedra, forming a two-dimensional layer in the bc-plane which contains 12-membered rings. These layers are connected to each other by extensive hydrogen bonds. Magnetic studies show that weak antiferromagnetic interactions are mediated between the cobalt ions. Crystal data for 1: monoclinic, space group C2/c, a=27.727(4), b=7.1091(11), , β=118.488(3), , Z=2. 相似文献
213.
Rational drug design involves finding solutions to large combinatorial problems for which an exhaustive search is impractical. Genetic algorithms provide a novel tool for the investigation of such problems. These are a class of algorithms that mimic some of the major characteristics of Darwinian evolution. LEA has been designed in order to conceive novel small organic molecules which satisfy quantitative structure-activity relationship based rules (fitness). The fitness consists of a sum of constraints that are range properties. The algorithm takes an initial set of fragments and iteratively improves them by means of crossover and mutation operators that are related to those involved in Darwinian evolution. The basis of the algorithm, its implementation and parameterization, are described together with an application in de novo molecular design of new retinoids. The results may be promising for chemical synthesis and show that this tool may find extensive applications in de novo drug design projects. 相似文献
214.
The reaction of [ReOCl3(PPh3)2] with 5,6-diphenyl-3-(2-pyridyl)-1,2,4-trazine (dppt) has been examined and [ReCl3(OPPh3)(dppt)] has been obtained. The triphenylphosphine oxide can be easily replaced by PPh3 in the reaction of [ReCl3(OPPh3)(dppt)] with an excess of triphenylphosphine. The [ReCl3(OPPh3)(dppt)] and [ReCl3(PPh3)(dppt)] complexes have been structurally and spectroscopically characterized. Their molecular orbital diagrams have been calculated with the density functional theory (DFT) method, and their electronic spectra have been discussed on the basis of time-dependent DFT calculations. The compound [ReCl3(OPPh3)(dppt)] has been studied additionally by magnetic measurement. The magnetic behavior is characteristic of mononuclear complexes with d4 low-spin octahedral Re(III) complexes (3T1g ground state) and arise because of the large spin–orbit coupling (ζ = 2500 cm−1), which gives diamagnetic ground state. 相似文献
215.
Crystalline samples of La3Ni2B2N3 were synthesized using solid state metathesis reactions from combinations of La, LaCl3, NiCl2 together with Li3BN2. The structure was determined by single crystal X‐ray diffraction (I4/mmm (No. 139), a = 372.95(2) pm, c = 2056.3(2) pm, R1 = 0.027, wR2 = 0.062) and confirmed earlier results from neutron powder diffraction. La3Ni2B2N3 contains BN units capping square planar Ni layers. Isolated nitrogen atoms reside in La6 octahedra. Magnetic measurements on several bulk samples exhibit superconductivity at temperatures below 14.6 K. 相似文献
216.
217.
纤维素基磁性聚偕氨肟树脂吸附Mn(Ⅶ) 总被引:2,自引:0,他引:2
用酸处理的纤维素基磁性聚偕氨肟树脂(AMAO)在溶液中吸附KMnO4,发生氧化还原反应的几率在2%以下;用碱处理的树脂(BMAO)作吸附剂,KMnO4还原为Mn(OH)4的比例剧增,达到或超过10%,并且与溶液的pH有关。但是,Mn(Ⅶ)被还原为Mn(Ⅳ)的量基本上不受KMnO4起始浓度、吸附剂添加量和吸附时间变化的影响。BMAO树脂吸附KMnO4的量是树脂偕氨肟基含量的5倍以上。超当量吸附现象反映了物理吸附的本质。 相似文献
218.
药物不良反应的特点与预防 总被引:4,自引:0,他引:4
刘劲威 《广东微量元素科学》2003,10(11):65-67
药物不良反应已成为全社会关注的热点,及时了解有关不良反应的情况并采取必要的预防措施,以保证患者用药安全,维护患者身体健康是医务工作者刻不容缓的任务。 相似文献
219.
Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbitals, has become the method of choice for calculating the exchange-couplings
in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited
to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power
of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50–300 cm−1). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm−1 to −300 cm−1. The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably
employed to predict and rationalize the magnetic properties of molecular-based materials.
Corresponding author. E-mail: Carlo.Massobrio@ipcms.u-strasbg.fr
Received August 5, 2002; accepted August 9, 2002 相似文献
220.
Yan Li HAO Ying Jie DENG Yan CHEN You Cai HU 《中国化学快报》2005,16(8):1004-1006
Novel hexadecyl 3- { 4-[2-hydroxy-3(isopropylamino)propoxy]phenyl }propionate (HPP)was synthesized and its effect on delivery of liposomes into cultured cardiomyocytes was examined. The structure of HPP was characterized by IH NMR, 1R and MS. The amount of cardiomyocytes uptake of HPP-liposome was 3.9-fold higher than plain-liposome, and the increase was 6.2-fold when hypoxia happens. It indicated that HPP was a potential ligand for liposome targeting to ischemic myocardium. 相似文献