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991.
992.
HUNG THANH LE PHAM CAM NAM VAN LUONG DAO TAMÁS VESZPRÉMI MINH THO NGUYEN 《Molecular physics》2013,111(15):2347-2355
Quantum chemical calculations using molecular orbital (HF, CASSCF) and density functional theory (B3LYP) methods, in conjunction with the 6–311 + + G(d,p) basis set, have been applied to investigate the molecular and electronic structure of two diamino-meta-quinonoid molecules 1a and 2a, each containing a six-membered ring coupled with two exocyclic C = O bonds situated in a meta position, along with two amino substituents (NH2 and NH-CH3). It is confirmed that these substituted meta-quinone systems exhibit a zwitterionic structure in which the positively charged N-C-C(H)-C-N subunit, containing the two amino-groups, forms two chemical bonds with the negatively charged O-C-C(H)-C-O subunit. The negative charge amounts to about half of an electron. The charge separation has been approached in terms of geometries, vibrational frequencies, and electronic distribution. The ionization energy for molecule 1a is about 7.8±0.3eV. The quinonoid systems are essentially non-aromatic characterized by the NICS(+1) values of around 1.2 ppm. 相似文献
993.
超新星是宇宙学中的"标准烛光",其在星系中爆发的概率很低,是一种特殊、稀少的天体,只有在大量观测的星系数据中才有机会遇到,而正处于爆发期的超新星会照亮其整个星系从而在观测获得的星系光谱中具有较明显的特征。但是,目前已发现的超新星数量相对于大量的天体而言又是非常稀少的,搜寻它们所用的计算时间成为能否进行后续观测的关键,因此需要寻找高效率的超新星搜寻方法。对超新星候选范围进行约减的LOF算法的时间复杂度较高,计算量大,不适用于大规模数据集。为此通过对LOF算法进行改进,提出了一种在海量星系光谱中快速约减超新星候范围的新方法(SKLOF)。首先对光谱数据集中离中心点近的数据点进行数据剪枝,剪掉那些肯定不是超新星候选体的光谱数据对象,然后利用改进的LOF算法计算剩余的光谱数据的孤立性因子并降序排列进行离群搜索,最后获得超新星候选体的较小的搜索范围以便进行后续的证认。实验结果表明,该算法十分有效,不仅在精确度上有所提高,而且相比于LOF算法还进一步缩短了算法的运行时间,提高了算法的执行效率。 相似文献
994.
In order to further obtain the information of three-body force(TBF) from 200–400 Me V/u12C+12C elastic scattering, we plan to perform this experiment on a SHARAQ spectrometer. Based on the experimental condition of the Radioactive Ion Beam Factory(RIBF)-SHARAQ facility, a simulation is given to find a compromise between the better energy and angular resolutions, and higher yield by optimizing the target thickness, beam transport mode, beam intensity and angular step. From the simulation, we found that the beam quality mainly limits the improvements of energy and angular resolutions. A beam tracking system as well as a lateral and angular dispersionmatching technique are adopted to reduce the influence of beam quality. According to the two angular settings of SHARAQ as well as the expected cross sections on the basis of the theoretical model, the energy and angular resolutions, and statistical accuracy are estimated. 相似文献
995.
996.
The realistic shell model Hamiltonians, USD and GXPF1A, have been transformed from the particle-particle (normal) representation to the particle-hole representation (multipole-multipole) by using the known formulation in Ref. [1]. The obtained multipole-multipole terms were compared with the known spherical tensor forces, including the coupled ones. It is the first time the contributions of the coupled tensor forces to the shell model Hamiltonian have been investigated. It has been shown that some coupled-tensor forces, such as r2Y2σ]1, also give important contributions to the shell model Hamiltonian. 相似文献
997.
The centrality and energy dependence of rapidity correlation patterns are studied in Au+Au collisions by using AMPT with string melting, RQMD and UrQMD models. The behaviors of the short-range correlation (SRC) and the long-range correlation (LRC) are presented clearly by two spatial-position dependent correlation patterns. For centrality dependence, UrQMD and RQMD give similar results as those in AMPT, i.e., in most central collisions, the correlation structure is flatter and the correlation range is larger, which indicates a long range rapidity correlation. A long range rapidity correlation showing up in RQMD and UrQMD implies that parton interaction is not the only source of long range rapidity correlations. For energy dependence, AMPT with string melting and RQMD show quite different results. The correlation patterns in RQMD at low collision energies and those in AMPT at high collision energies have similar structures, i.e. a convex curve, while the correlation patterns in RQMD at high collision energies and those in AMPT at low collision energies show flat structures, having no position dependence. Long range rapidity correlation presents itself at high energy and disappears at low energy in RQMD, which also indicates that long range rapidity correlations may come from some trivial effects, rather than the parton interactions. 相似文献
998.
999.
在碳纳米管(CNTs)和K3Fe(CN)6修饰的铂电极上吸附固定胆碱氧化酶,以鲁米诺为发光试剂,研制了胆碱电化学发光(ECL)生物传感器。CNTs可有效提高电极表面的电荷传输能力、提高电极表面的生物相容性和对酶分子的固载能力;K3Fe(CN)6对酶活性具有激活作用,同时对H2O2增敏的鲁米诺ECL有增强作用,均有利于提高传感器的检测灵敏度。研究表明,将CNTs分散液与K3Fe(CN)6混合,滴涂修饰在Pt电极上,吸附固定胆碱氧化酶,制备传感器。此传感器在含有8×10-6mol/L鲁米诺的磷酸盐缓冲液(pH7.4)、30℃条件下产生的ECL强度与胆碱浓度在1×10-7~4×10-3mol/L范围内呈线性关系,相关系数为0.994,检出限为1.2×10-8 mol/L。此生物传感器应用于鼠血样中胆碱的测定,测得结果为2.68 mg/L,平均回收率为101.1%。传感器具有快速、稳定和重现性好等特点,有望应用于常规分析。 相似文献
1000.
TU Yong-Gang XIONG Zhi-Qiang SONG Xiu-Ying NIE Xu-Liang WEN Shi-He LIU Ouang-Bin 《结构化学》2011,30(12):1770-1774
The title complex [Na(H2MIA-)(H2O)](1,H3MIA = 2-methyl-1H-imidazole-4,5-dicarboxylic acid) has been synthesized by hydrothermal synthesis and structurally characterized by X-ray crystallography.Compound 1 crystallizes in orthorhombic,space group ibam with a = 14.4737(19),b = 17.553(2),c = 6.5285(9),V = 1658.6(4) 3,C6H7N2NaO5,Mr = 210.12,Z = 8,Dc = 1.675 g/cm3,F(000) = 864,μ = 0.188 mm-1,λ(MoKα) = 0.071073 ,R = 0.0383 and wR = 0.0987 for 1046 observed reflections(I > 2σ(I)).In the structure of 1,each coordination water coordinates with two Na(I) ions at the same time and links the neighboring Na(I) ions to form a one-dimensional Na(I)-water chain.Each H2MIA-ligand links the neighboring Na(I) of Na(I)-water chain to form a novel two-dimensional supramolecular network.The 2-D network is stabilized by O-H…N hydrogen bonds and π-π interaction.The 2D network is further linked via O-H…O hydrogen bonds to yield a three-dimensional framework. 相似文献