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71.
72.
The results of an application of Wannier-type atomic orbitals for calculations of local properties of electronic structure
for periodic systems (atomic charges and covalencies, bond orders and total valencies), published earlier by the authors,
are summarized. The numerical results are given for bulk crystals with the perovskite structure ATiO3, A=Sr,Ba,Pb and LaMnO3 (the Bloch functions are calculated in LCAO basis), for bulk MgO crystal (the Bloch functions are calculated both in LCAO
and PW basis) and for the two periodic slab models of surfaces (001) of MgO and (110) of rutile TiO2. 相似文献
73.
Background: Environmental contaminants, such as 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) and other structurally related ‘environmental hormones’, exert their harmful biological effects through the Ah receptor signaling pathway. Several naturally occurring substances also bind to this receptor, but its natural role is still obscure. Tryptophan derivatives of the indolo[3,2-b]carbazole type, earlier suggested by us to be endogenous ligands for the receptor, should be a powerful tool in understanding receptor function. We therefore: set out to determine their identity.Results: The two tryptophan-derived Ah receptor ligands have been chemically analyzed and characterized by means of mass spectrometry, 1H NMR and 13C NMR. UV, infra-red and fluorescence spectra were also recorded. All data are in accordance with the two compounds being closely related indolo[3,2-b]carbazole derivatives. Evidence is presented that compound A (MW = 312) is the symmetrical 6,12-diformylindolo[3,2-b]carbazole, and compound B (MW = 284) is the monosubstituted 6-formylindolo[3,2-b]carbazole.Conclusions: The elucidation of the structures of the two high affinity Ah receptor ligands 6,12-diformylindolo[3,2-b]carbazole and 6-formylindolo[3,2-b]carbazole provides the necessary basis for further mechanistic studies of this important group of compounds, and will help in determining the natural role of the Ah receptor. 相似文献
74.
Jun-Hua Hao Zhi-Qiang Wu Zheng Wang Qing-Hua Jin Bao-Hui Li Da-Tong Ding 《Physica B: Condensed Matter》2009,404(20):3671-3673
First principles calculations of the total energy of CaTe as a function of unit cell volume have been carried out for the NaCl, MnP and CsCl structures on the basis of density functional theory (DFT). All these calculations are performed with the CRYSTAL06 program package. The sequence of high-pressure phases for CaTe transforms from NaCl phase to an intermediate state with a mixture of NaCl and MnP phases and then to the CsCl phase is obtained, which is in good agreement with the previous experimental results. Several structural properties (equilibrium lattice constant, bulk modulus, etc.) of NaCl structure have been calculated, which are also in agreement with the previous experimental results. 相似文献
75.
康怀远 《重庆三峡学院学报》2012,(5):53-59
李白从璘向有迫胁说、自愿说、政见说、自累说、功名说、报国说等等,可谓众说纷纭。但是,如果研读李白从璘前后的诗文和他一生的行事,观其从璘这件事,就不难发现,那是"醉态盛唐"积极入世思想,侠义文化精神和"醉态思维"诗人气质三位一体的综合反映。他积极入世,难能可贵;侠肝义胆,真切可爱;诗人气质,后世可仰。李白像作诗一样从璘,他当然是失败了,我们既不能以成败论英雄,也不能用"政治家"的标准来看待诗人。 相似文献
76.
77.
赖晓玥 《南阳理工学院学报》2013,(4):55-58
作为鲁迅先生唯一的一部中篇小说,《阿Q正传》无疑是中国现代文学史上一部杰出作品,作品里塑造的阿Q形象深入人心,对于这个形象的解读和阐释学术界也从来没有中断过。阿Q无疑是一个落后愚昧的小人物,而他生活的地方———未庄,本质上是封建传统社会的缩影,阿Q作为鲁迅先生笔下的一个人物典型,既有其个性也有其社会共性,他身上的精神弱点必然也反映在未庄人身上。通过对阿Q及其他未庄人身上所体现的传统文化中的糟粕的揭示,可以进一步加深对阿Q这一人物形象以及当时整个社会的精神风貌的认识。 相似文献
78.
此文用从头计算法,在HF、MP2、MP3水平下,使用基组6—31G、6—31+G对SiO的等电子分子SiXm(X=Be、B、C、N、P、Ne,m=-4~+2)进行了几何优化,并计算了相应的平衡几何构型下的振动频率,对SiO分子,使用QCISD(T)方法考虑了不同水平下的电子相关效应,并考虑了不同基函数6-31+G和6-311+G的影响。计算结果表明,所有分子的势能曲线都有稳定的极小值,并且键长与频率在HF、MP2、MP3水平上都呈现出明显的规律性,通过与实验上存在的稳定分子SiO相比较,可以预言NSIi-和SiF+比其它分子有较明显的成键可能性,所以,NSi-和SiF+有可能形成稳定的分子。 相似文献
79.
G. Petsos H. M. Polatoglou 《The European Physical Journal B - Condensed Matter and Complex Systems》2006,54(4):449-456
In the initial stages of homoepitaxial growth on the (100) surface of metals
such as Ag, Fe, Cu, Ni, and Pd, where the clean surface does not
reconstruct, two-dimensional islands with compact, near-square shapes are
formed. In order to determine the phenomenological material parameters of
the nonlinear and nonlocal Landau-Ginzburg theory, which describes the metal
homoepitaxial systems mentioned above, an atomistic model for these systems
is developed. Based on this model, we derive analytical relationships
between the Landau-Ginzburg parameters A, B, C, and D, and the parameters of the
homoepitaxial system (such as coverage, first-neighbour interaction energy,
etc.). We find that the Landau-Ginzburg parameters of the system depend on
the specific material as well as on the coverage of the surface. We then
apply the method to the Ag/Ag(100) system. 相似文献
80.
刘霞 《重庆工商大学学报(自然科学版)》2007,(7):93-94,106
性格和气质作为人的个性特征,对人的职业的影响显而易见。建立基于性格与气质的职业选择模型,该模型能帮助求职者在知道自己性格和气质类型的基础上,有效择业。 相似文献