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991.
David Casanova 《Journal of computational chemistry》2013,34(9):720-730
The restricted active space configuration interaction (RASCI) formalism with the hole and particle truncation of the wavefunction, that is, RASCI(h,p), holds very nice properties such as balanced treatment of ground and low‐lying excited states, spin‐completeness, large flexibility of the wavefunction, and moderate computational cost. In this article, I present a new implementation of the RASCI(h,p) method using a general algorithm based on the integral‐driven approach. The new implementation allows to choose any electronic configuration as the single reference in combination with an excitation operator with any number of ionization, electron attachment, or spin‐flip (SF) excitations. The applicability and good performance of the new computational code is tested in the ground state calculation of water molecule with increasingly large active spaces and up to the full‐CI limit, the calculation of all‐trans linear polyenes with variable number of SF excitations, and the low‐lying states of fluorine molecule with a double‐ionization potential operator. © 2012 Wiley Periodicals, Inc. 相似文献
992.
采用密度泛函理论计算了[FeⅣ(O)(TMC)(NCMe)]2+ 和[FeⅣ(O)(TMCS)]+的电子结构、反应活性和Fe—O的成键性. 几何构型的优化采用非限制性的B3LYP混合密度泛函方法, 重原子Fe的优化采用是LanL2dZ基组, C, H, O, N和S的优化采用TZV基组, 理论计算结果与实验结果相符. 通过对轨道系数和键级的分析发现, TMC配位基对Fe—O的π键几乎没有影响. 由于竖直方向的硫甲基配位基的轨道与Fe的3d轨道具有较强的重迭, 而乙腈配位基作为轴向配体时, 这种重迭则小得多, 导致了两种配合物在电子结构和反应活性上存在一定的差别. 相似文献
993.
Kenzo Sato 《International Journal of Infrared and Millimeter Waves》1986,7(6):927-947
Under the influence of perpendicularly applied positive electro-static field less than 103V/cm to silk fibron textiles, at the high frequency side of the C2–O bending reflection band (450350 cm–1), effect of step creation and step annihilation of the C2–O pseudo dending bands was induced in three stages at 600450 cm–1 region IR spectroscopically relating to the stepnized statistical transfer of the unbonded 2P2, electrons in carbon which present with density of 4.0×1014/cm2 in the surface mono-layer of silk fibroin from the states formed in (–C1–C2–N–)m spiral chains upto the pseudo-bending states formed in C2–O bondings. Fine 90 steps measured overlapping on these four types of C2–O reflection bands were analysed as to consist four step series and they were shown as,y = A·Jm + B cm–1 with A=20, B=521, m=0.55 and J=1, 2...18 for the B-series.And with A=39, B=283, m=0.63 and J=1, 2 ...17 for the C-series.y
J = A·J + B cm–1 with A=11.42, B=201 and J=1, 2...13, for the D-series. And, stepnized C2–O bending bands including that of permanent oscillators and pseudo-bending oscillators induced by the effect of transfer of the unbonded 2P2 electrons in carbon atoms were shown as, EN=A·N2+B·N+C (eV) with A=–1.50×10–3, B=1.65×10–2 and C=2.4×10–2. 相似文献
994.
建立了测定电子烟烟液中的氨含量离子色谱法。样品经10 mol·L-1盐酸溶液萃取10 min后,采用Dionex Ion Pac CS16A阳离子交换柱分离,以MSA为淋洗液进梯度洗脱,用电化学检测器检测。氨的质量浓度在0.05~1.0 mg·L-1范围内与峰面积呈线性关系,检出限(3S/N)为0.035μg·g-1,测定下限(10S/N)为0.12μg·g-1。方法用于12种市售品牌电子烟烟液中氨的测定,加标回收率在93.2%~106%之间,测定值的相对标准偏差(n=5)小于4%。 相似文献
995.
利用密度泛函理论研究了Al12N和Al12B团簇的原子结构和电子性质,通过各种异构体的比较,发现两种掺杂团簇的最低能量结构都是完好的二十面体(Ih)结构,N(B)原子占据在二十面体的中心.高对称性团簇形成稀疏离散的电子态密度和大的电子能隙.在Al-N之间发生较大的电荷转移.因此我们建议把Al12N团簇看作是碱金属超原子,Al12B团簇看作是卤素超原子,用来构造团簇组装固体. 相似文献
996.
B. Xu X. Li J. Sun L. Yi 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,66(4):483-487
Using first-principles calculations based on density-functional theory in
its local-density approximation, we investigated the Electronic structure,
ferroelectricity and optical properties of CaBi2Ta2O9 (CBT)
for the first time. It is found that CBT compound has an indirect band gap
of 3.114 eV and the O 2s and 2p states are strongly hybridized with the 6s
states of Bi which belong to the (Bi2O2)2+ planes. The quite
strong Ta–O and Bi–O hybridization is the primary source for
ferroelectricity. Our results imply that the interaction between Bi and O is
highly covalent. The anisotropy occurs mainly above 4 eV in the optical
properties. The different optical properties have been discussed. 相似文献
997.
On the basis of the existence of second and third moments of fluctuations, we prove a theorem about the Lie-algebraic structure
of fluctuation operators. This result gives insight into the quantum character of fluctuations. We illustrate the presence
of a Lie algebra of fluctuation operators in a model of the anharmonic crystal, and show the dependence of the Lie-algebra
structure on the fine structure of the fluctuation operator algebra. The result is also applied to construct the normal Goldstone
mode in the ideal Bose gas for Bose-Einstein condensation 相似文献
998.
D. PanX.G. Wan 《Physica B: Condensed Matter》2011,406(5):1129-1131
We investigate the electronic structure of EuPtSi3 using full potential linearized augmented plane wave method within the generalized gradient approximation. We reproduce the observed easy axis of magnetization as well as magnetic moment and propose that the magnetic configuration for this compound is incommensurate or noncollinear. We find that the spin configuration has only negligible effect on the band around Fermi energy. EuPtSi3 and its isostructural superconductor BaPtSi3 have similar band structures. Despite the shorter Pt-Si bond, EuPtSi3 possesses larger density of state near the Fermi energy compared with BaPtSi3, thus the structural difference and the associated difference in band structure cannot explain the non-superconductivity of EuPtSi3. 相似文献
999.
非铁磁金属层中的量子阱态在磁输运过程中的重要性已被广泛认识.铁磁金属层中自旋极化的量子阱态以前并没有详尽的理论研究;实验上也没有清晰地观测到自旋极化量子阱态的隧穿.文章介绍了最近由卢仲毅、张晓光和Pantelides预言的Fe/MgO/FeO/Fe/Cr和其他铁磁量子阱隧道结中的共振隧穿,并解释铁、钴、铬的△1能带的对称性在这种共振隧穿中的作用. 相似文献
1000.
The possibility that pairs of quarks will form diquark clusters in the regime above deconfinement transition for hadron matter
at finite density is revisited. Here we present the results on the diquark-diquark (dq-dq) interaction in the framework of
constituent quark model taking account of spin, isospin and color degrees of freedom in the spirit of generalized Pauli principle.
By constructing the appropriate spin and color states of the dq-dq clusters we compute the expectation values of the interaction
Hamiltonian involving pairwise quark—quark interaction. We find that the effective interaction between two diquark clusters
is quite sensitive to different configurations characterized by color and spin states, obtained after the coupling of two
diquark states. The value of the coupling parameter for a particular color—spin state, i.e., -3, 1 is compared to the one
obtained earlier by Donoghue and Sateesh,Phys. Rev.
D38, 360 (1988) based on the effective Φ4-theory. This new value of λ derived for different color-spin dq-dq states, may lead to several important implications in
the studies of diquark star and diquark gas. 相似文献