全文获取类型
收费全文 | 15650篇 |
免费 | 2810篇 |
国内免费 | 2386篇 |
专业分类
化学 | 15484篇 |
晶体学 | 200篇 |
力学 | 375篇 |
综合类 | 96篇 |
数学 | 277篇 |
物理学 | 4414篇 |
出版年
2024年 | 46篇 |
2023年 | 181篇 |
2022年 | 309篇 |
2021年 | 789篇 |
2020年 | 874篇 |
2019年 | 656篇 |
2018年 | 536篇 |
2017年 | 556篇 |
2016年 | 808篇 |
2015年 | 732篇 |
2014年 | 828篇 |
2013年 | 1476篇 |
2012年 | 1002篇 |
2011年 | 875篇 |
2010年 | 786篇 |
2009年 | 883篇 |
2008年 | 947篇 |
2007年 | 1000篇 |
2006年 | 932篇 |
2005年 | 829篇 |
2004年 | 829篇 |
2003年 | 768篇 |
2002年 | 540篇 |
2001年 | 478篇 |
2000年 | 492篇 |
1999年 | 438篇 |
1998年 | 404篇 |
1997年 | 299篇 |
1996年 | 262篇 |
1995年 | 252篇 |
1994年 | 205篇 |
1993年 | 137篇 |
1992年 | 141篇 |
1991年 | 84篇 |
1990年 | 55篇 |
1989年 | 74篇 |
1988年 | 50篇 |
1987年 | 43篇 |
1986年 | 36篇 |
1985年 | 49篇 |
1984年 | 31篇 |
1983年 | 9篇 |
1982年 | 13篇 |
1981年 | 23篇 |
1980年 | 25篇 |
1979年 | 14篇 |
1978年 | 9篇 |
1977年 | 9篇 |
1976年 | 8篇 |
1975年 | 10篇 |
排序方式: 共有10000条查询结果,搜索用时 765 毫秒
81.
用密度泛函B3LYP/6-311++G(d,p)方法和相对论有效实势(Lanl2dz基组)对VOn±(n=0,1,2)分子离子的势能函数及光谱常数进行了分析. 结果表明它们都能稳定存在, 其基态电子状态分别是:4Σ(VO2-), 3Σ(VO-), 4Σ(VO), 3Σ(VO+)和2Σ(VO2+). 其中VO2-和VO2+的势能函数曲线呈“火山口”型, 属于亚稳态分子离子. 用七参数Murell-Sorbie势拟合VO2-和VO2+分子亚稳态双原子分子离子势能函数, 发现其拟合曲线与势能函数曲线符合得很好. 同时,讨论了电荷对势能函数和能级的影响.
关键词:
分子离子
密度泛函理论
势能函数
能级 相似文献
82.
83.
Wang Yongqian Liao Xianbo Diao Hongwei Cheng Wenchao Li Guohua Chen Changyong Zhang Shibin Xu Yanyue Chen Weide Kong Guanglin 《中国科学A辑(英文版)》2002,45(10):1320-1328
A set of a-SiOx:H (0.52 <x< 1.58) films are fabricated by plasma-enhanced-chemical-vapor-deposition (PECVD) method at the substrate temperature
of 250°C. The microstructure and local bonding configurations of the films are investigated in detail using micro-Raman scattering,
X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FTIR). It is found that the films are
structural inhomogeneous, with five phases of Si, Si2O:H, SiO:H, Si2O3:H and SiO2 that coexist. The phase of Si is composed of nonhydrogenated amorphous silicon (a-Si) clusters that are spatially isolated.
The average size of the clusters decreases with the increasing oxygen concentration x in the films. The results indicate that
the structure of the present films can be described by a multi-shell model, which suggests that a-Si cluster is surrounded
in turn by the subshells of Si2O:H, SiO:H, Si2O3:H, and SiO2. 相似文献
84.
Matthias Heuchel Martin Bhning Ole Hlck Martin R. Siegert Dieter Hofmann 《Journal of Polymer Science.Polymer Physics》2006,44(13):1874-1897
Atomistic packing models have been created, which help to better understand the experimentally observed swelling behavior of glassy polysulfone and poly (ether sulfone), under CO2 gas pressures up to 50 bar at 308 K. The experimental characterization includes the measurement of the time‐dependent volume dilation of the polymer samples after a pressure step and the determination of the corresponding gas concentrations by gravimetric gas‐sorption measurements. The models obtained by force‐field‐based molecular mechanics and molecular dynamics methods allow a detailed atomistic analysis of representative swelling states of polymer/gas systems, with respect to the dilation of the matrix. Also, changes of free volume distribution and backbone mobility are accessible. The behavior of gas molecules in unswollen and swollen polymer matrices is characterized in terms of sorption, diffusion, and plasticization. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 1874–1897, 2006 相似文献
85.
Kamil Walczak 《Central European Journal of Physics》2006,4(1):8-19
The rate-equation approach is used to describe sequential tunneling through a molecular junction in the Coulomb blockade regime.
Such device is composed of molecular quantum dot (with discrete energy levels) coupled with two metallic electrodes via potential
barriers. Based on this model, we calculate nonlinear transport characteristics (conductance-voltage and current-voltage dependences)
and compare them with the results obtained within a self-consistent field approach. It is shown that the shape of transport
characteristics is determined by the combined effect of the electronic structure of molecular quantum dots and by the Coulomb
blockade. In particular, the following phenomena are discussed in detail: the suppression of the current at higher voltages,
the charging-induced rectification effect, the charging-generated changes of conductance gap and the temperature-induced as
well as broadening-generated smoothing of current steps. 相似文献
86.
Dielectric relaxation study of the binary mixtures of poly(vinyl pyrrolidone) (PVP) (Mw=24000, 40000 and 360000 g mol−1) with ethyl alcohol (EA) and poly(ethylene glycol)s (PEGs) (Mw=200 and 400 g mol−1) in dilute solutions of dioxane were carried out at 10.1 GHz and 35°C. The relaxation time of PVP-EA mixtures was interpreted
by the consideration of a wait-and-switch model in the local structure of self-associated ethyl alcohol molecules and also
the PVP chain length as a geometric constraint for the reorientational motion of ethyl alcohol molecules. The formation of
complexes and effect of PVP chain length on the molecular dynamics, chain flexibility and stretching of PEG molecules in PVP-PEG
mixtures were explored from the comparative values of dielectric relaxation time. Further, relaxation time values in dioxane
and benzene solvent confirm the viscosity independent molecular dynamics in PVP-EA mixtures but the values vary significantly
with the non-polar solvent environment. 相似文献
87.
Recently, we have developed a new tight-binding quantum chemical molecular dynamics program “Colors” for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO2(111) support. Significant electron transfer from the Pt particle to the CeO2(111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO2 surface is a main reason for the strong interaction of the Pt particle and CeO2(111) support. 相似文献
88.
Jean-Marie Lehn 《Journal of Chemical Sciences》1994,106(5):915-922
The article discusses molecular recognition and overviews the key concepts -storage and retrieval of chemical information
by molecular structures, supramolecular reagents and catalysts, molecular transport, semiochemistry and self assembly. The
prospects of controlling supramolecular architecture through engineered molecular recognition and design of ‘programmed systems’
controlled by molecular information are also discussed. 相似文献
89.
90.
F.F. Karpeshin J. da Providência C. Providência J. da Providência Jr 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(3):319-326
Two types of extreme collective motion, large-amplitude many-phonon vibration of the ionic core and rotation of the cluster
with high angular momenta, are considered. The interplay between vibration and collective motion towards fission is discussed.
A new mechanism of formation and rupture of the neck is proposed which is based on the Franck-Condon principle, and accounts
for the interplay between vibration and fission. Under rotation, the change of the shape of the cluster and a phase transition
from axially symmetric to triaxial ellipsoid are predicted. For studying the effects, vibrational motion can be induced by
laser radiation. Rotational motion may arise in collisions of clusters.
Received 26 April 2001 and Received in final form 15 October 2001 相似文献