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981.
Liu Kun Ba Dechun Gu XiaoguangDu Guangyu Lin ZengLiu Xinghua Wang ZhixueXiao Songwen 《Applied Surface Science》2012,258(6):2157-2160
Based on the continuity hypothesis of fluid, 1-D mathematical models of ions’ transport in the rectangular nanofluidic channels are established by using the Poisson-Boltzmann (PB) equation and the modified Navier-Stokes (N-S) equations. The deduced equations are solved with MATLAB software. The results show that the distribution of the electric potential and the flow field could be predicted by the parameters, such as conductivity, surface charge density, solution concentration and channel height. The relationships between the parameters and the flow characteristics of the solution are also discussed. The research will help to the accurate manipulation of the solution in the nanofluidic channels. 相似文献
982.
U. Ceren Başköse Sevgi Haman Bayarı Semran Sağlam Hacı Özışık 《Central European Journal of Chemistry》2012,10(2):395-406
The conformational analysis of rasagiline [N-propargyl-1(R)-aminoindan] was performed by the density functional theory (DFT) B3LYP method using the 6–31++G (d,p) basis set. A single
point energy calculations based on the B3LYP optimized geometries were also performed at MP2/6-31++G (d, p) level. The vibrational
frequencies of the most stable conformer of rasagiline was calculated at the B3LYP level and vibrational assignments were
made for normal modes on the basis of scaled quantum mechanical force field (SQM) method. The influence of mesylate and ethanedisulfonate
salts on the geometry of rasagiline free base and its normal modes are also discussed.
相似文献
983.
The title compound, {[Cu(NH3)4][Cu(CN)3]2}n, features a CuI–CuII mixed‐valence CuCN framework based on {[Cu2(CN)3]−}n anionic layers and [Cu(NH3)4]2+ cations. The asymmetric unit contains two different CuI ions and one CuII ion which lies on a centre of inversion. Each CuI ion is coordinated to three cyanide ligands with a distorted trigonal–planar geometry, while the CuII ion is ligated by four ammine ligands, with a distorted square‐planar coordination geometry. The interlinkage between CuI ions and cyanide bridges produces a honeycomb‐like {[Cu2(CN)3]−}n anionic layer containing 18‐membered planar [Cu(CN)]6 metallocycles. A [Cu(NH3)4]2+ cation fills each metallocyclic cavity within pairs of exactly superimposed {[Cu2(CN)3]−}n anionic layers, but there are no cations between the layers of adjacent pairs, which are offset. Pairs of N—H...N hydrogen‐bonding interactions link the N—H groups of the ammine ligands to the N atoms of cyanide ligands. 相似文献
984.
We synthesized In2O3/ZnO/Al‐doped ZnO (AZO) core‐double shell nanowires, in which the inner shell (ZnO) and the outer shell (AZO) have been subsequently deposited on the core In2O3 nanowires. With their one‐dimensional morphology being preserved, the X‐ray diffraction (XRD), lattice‐resolved transmission electron microscopy (TEM) image, selected area electron diffraction, and Raman spectrum coincidentally revealed that the shell was comprised of hexagonal ZnO phase. In addition, TEM‐EDX investigation revealed the presence of Al elements in the shell region. The thermal annealing at 700 °C did not significantly change the nanowire morphology, however, the XRD spectrum indicated that the ZnO phase was crystallized by the annealing. PL spectrum of the 700 °C‐annealed In2O3/ZnO/AZO core‐double shell nanowires was comprised of three Gaussian bands at approximately 2.1 eV, 2.4 eV, and 3.0 eV, respectively. The integrated intensities of 2.1 eV‐, 2.4 eV‐, and 3.0 eV‐bands were decreased by the thermal annealing. This study will pave the road to the preparation and applicaition of double‐shelled nanowires. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
985.
应用密度泛函理论的第一性原理的方法分析了两种不同终端的NbB2(0001)表面的几何结构和电子结构。结果表明:两种不同终端的(0001)表面结构弛豫主要发生在前三层,并且硼终端的表面弛豫程度小于铌终端表面的弛豫。表面能分析结果表明,终止于硼终端的(0001)表面结构在更宽的范围内具有较低的表面能,即硼终端的(0001)表面比铌终端的表面更稳定。进一步分析NbB2(0001)两种终端表面的电子结构表明:在金属铌和硼之间发生了电子转移,加强了化学键的相互作用,导致第一间层向内弛豫。对于铌终端的表面第一层铌转移到第二层的电子数比硼终端表面第二层铌转移到第一层的电子数多,这是导致铌终端表面弛豫程度大于硼终端表面的主要原因。 相似文献
986.
987.
为了更准确地计算涡旋压缩机涡旋齿的应力和变形,提出一种基于流场模拟的应力变形计算方法。通过对涡旋压缩机工作过程进行气体流动的数值模拟,得到其压力场和温度场分布。将流场分布作为载荷边界条件进行涡旋齿的受力变形计算,得到涡旋齿在气体压力、热载荷及其同时作用下的应力分布和变形规律。分析了涡旋齿的径向变形和轴向变形,讨论了不同主轴转角下的涡旋齿应力和变形,比较了动涡旋齿和静涡旋齿的变形。结果表明:在压缩结束时刻动涡旋齿的应力和变形最大,最大应力位于齿头根部,最大变形位于齿头顶部。 相似文献
988.
Corrales ME Gitzinger G González-Vázquez J Loriot V de Nalda R Bañares L 《The journal of physical chemistry. A》2012,116(11):2669-2677
The Coulomb explosion of CH(3)I in an intense (10-100 TW cm(-2)), ultrashort (50 fs) and nonresonant (804 nm) laser field has been studied experimentally and justified theoretically. Ion images have been recorded using the velocity map imaging (VMI) technique for different singly and multiply charged ion fragments, CH(3)(p+) (p = 1) and I(q+) (q ≤ 3), arising from different Coulomb explosion channels. The fragment kinetic energy distributions obtained from the measured images for these ion fragments show significantly lower energies than those expected considering only Coulomb repulsion forces. The experimental results have been rationalized in terms of one-dimensional wave packet calculations on ab initio potential energy curves of the different multiply charged species. The calculations reveal the existence of a potential energy barrier due to a bound minimum in the potential energy curve of the CH(3)I(2+) species and a strong stabilization with respect to the pure Coulombic repulsion for the higher charged CH(3)I(n+) (n = 3, 4) species. 相似文献
989.
Y Li Y Jiang M Chen H Liao R Huang Z Zhou N Tian S Chen S Sun 《Chemical communications (Cambridge, England)》2012,48(76):9531-9533
Trapezohedral Pt nanocrystals enclosed by 24 high-index {522} facets have been successfully prepared for the first time in high yield by a direct square wave electrodeposition method. They exhibit a significantly enhanced catalytic activity for C-1 molecules (CO, CH(3)OH, HCOOH). 相似文献
990.
Tran BL Washington MP Henckel DA Gao X Park H Pink M Mindiola DJ 《Chemical communications (Cambridge, England)》2012,48(10):1529-1531
Treatment of d(1) [(nacnac)TiCl(Ntol(2))] with NaN(3) results in NaCl formation and N(2) ejection to yield the first four coordinate, parent imide [(nacnac)Ti=NH(Ntol(2))] (nacnac(-)=[ArNC(CH(3))](2)CH, Ar = 2,6-iPr(2)C(6)H(3), tol = 4-CH(3)C(6)H(4)). 相似文献