全文获取类型
收费全文 | 5836篇 |
免费 | 626篇 |
国内免费 | 158篇 |
专业分类
化学 | 2749篇 |
晶体学 | 424篇 |
力学 | 95篇 |
综合类 | 8篇 |
数学 | 93篇 |
物理学 | 3251篇 |
出版年
2024年 | 5篇 |
2023年 | 40篇 |
2022年 | 54篇 |
2021年 | 73篇 |
2020年 | 162篇 |
2019年 | 129篇 |
2018年 | 160篇 |
2017年 | 173篇 |
2016年 | 315篇 |
2015年 | 187篇 |
2014年 | 334篇 |
2013年 | 832篇 |
2012年 | 256篇 |
2011年 | 339篇 |
2010年 | 252篇 |
2009年 | 349篇 |
2008年 | 331篇 |
2007年 | 391篇 |
2006年 | 306篇 |
2005年 | 278篇 |
2004年 | 214篇 |
2003年 | 199篇 |
2002年 | 169篇 |
2001年 | 145篇 |
2000年 | 121篇 |
1999年 | 133篇 |
1998年 | 110篇 |
1997年 | 62篇 |
1996年 | 83篇 |
1995年 | 52篇 |
1994年 | 46篇 |
1993年 | 41篇 |
1992年 | 31篇 |
1991年 | 21篇 |
1990年 | 39篇 |
1989年 | 15篇 |
1988年 | 28篇 |
1987年 | 16篇 |
1986年 | 19篇 |
1985年 | 14篇 |
1984年 | 21篇 |
1983年 | 8篇 |
1982年 | 17篇 |
1981年 | 5篇 |
1980年 | 8篇 |
1979年 | 10篇 |
1977年 | 4篇 |
1975年 | 7篇 |
1974年 | 3篇 |
1973年 | 7篇 |
排序方式: 共有6620条查询结果,搜索用时 328 毫秒
61.
62.
The static dipole polarizabilities,
D
, have been studied for the ions O2–, F–, Na+, Mg2+, Cl–, K+ and Ca2+ in the crystals NaF, KF, NaCl, KC1, MgO and CaO. The starting zero-order wave functions have been generated using various exchange- and exchange-correlation potentials in order to study the effect of these potentials on
D
. The direct contribution to the dipole polarizability,
o
D
, has been determined by the uncoupled Hartree-Fock method. Self-consistency effects have been included by the geometric approximation. The crystal potential is incorporated using the Watson sphere model. Good agreement between theoretical and experimental results are found for those self-consistent potentials which exclude self-interaction. 相似文献
63.
Basurto S García S Neo AG Torroba T Marcos CF Miguel D Barberá J Ros MB de la Fuente MR 《Chemistry (Weinheim an der Bergstrasse, Germany)》2005,11(18):5362-5376
Several new liquid-crystalline indene and pseudoazulene systems are reported. These molecules give rise to either columnar hexagonal mesophases and/or columnar plastic phases. The unique nature of these compounds stems from their non-classical discotic structure. Although the molecules have rigid aromatic cores, they lack terminal tails and instead the polarizable atoms (S, halogens) or polar groups (CN, CO) act as unusual soft parts. On the basis of many structurally related materials, we conclude that for this type of compound molecular stacking in the solid state is a prerequisite for the appearance of a columnar mesophase, although other intermolecular interactions within the layers are also important in establishing liquid-crystalline order. The behavior reported for these mesomorphic molecules opens up new possibilities in the search for related molecular interactions that might be useful for the construction of supramolecular architectures with particular properties. 相似文献
64.
Jianfu Ding Futian Liu Mei Li Michael Day Ming Zhou 《Journal of polymer science. Part A, Polymer chemistry》2002,40(23):4205-4216
The polycondensation of decafluorobenzophenone with hexafluorobisphenol A was modified by the addition of a molecular sieve dehydrating apparatus to the refluxing reaction system. This modification promoted the polymerization and enabled the reactions to be conducted in milder conditions and completed in a shorter time, thereby depressing side reactions such as branching and crosslinking. The resulting fluorinated poly(arylene ether ketone)s (FPAEK) were free of gel particles and possessed the designed molecular weights. This modified procedure was also suitable for introducing crosslinkable pentafluorostyrene (FSt) moieties into the polymers at the chain ends and/or inside the chain with the vinyl group of FSt being pendant. The resulting FSt containing fluorinated poly(arylene ether ketone)s (FPAEK‐FSt) can then be thermally crosslinked at 100 °C in the presence of 1% benzoyl peroxide (BPO) or at 250 °C without any initiator. The glass‐transition temperatures (Tg's) of FPAEK increased with increasing molecular weight and leveled off at about 147 °C for the polymer with a number‐average molecular weight of 18,600 Da, whereas the values were not apparently affected by the addition of FSt units. However, crosslinking of the FPAEK‐FSt resulted in an approximate 30 °C increase of the Tg. Spin‐coating FPAEK‐FSt onto silicon wafers followed by crosslinking gave films with excellent thermal stability, physical strength, and adhesion to the substrate as well as good reproducibility in terms of film preparation and optical properties. The refractive index and birefringence of the films measured at a wavelength of 1.55 μm were 1.502 and 2.5 × 10?3, respectively. © 2002 Government of Canada. Exclusive worldwide publication rights in the article have been transferred to Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 40: 4205–4216, 2002 相似文献
65.
M. Benatsou B. Capoen M. Bouazaoui W. Tchana J.P. Vilcot 《Journal of Sol-Gel Science and Technology》1998,13(1-3):529-533
Er3+ doped-aluminosilicate thin films were prepared on silica and silica/Si substrates by the sol-gel process and dip-coating. The sol-gel aluminosilicate planar waveguides were prepared from silicon and aluminium alkoxides. Their structural characterization has been carried out by Raman spectroscopy, Atomic Force and Scanning Electron Microscopies. The results indicated that these films present an amorphous structure until an annealing temperature of 900°C, while at temperatures higher than 1000°C, crystallization occurs. An estimate of microcrystallite sizes using Raman spectroscopy is given, which agrees with data from scanning electron microscopy. The optical properties have been investigated by Fluorescence spectroscopy in the visible region. 相似文献
66.
Dielectric studies have been performed at elevated pressures on two compounds of a homologous series possessing a strongly polar terminal group and three phenyl rings in their molecular structure. This is the first high pressure dielectric study on such systems that exhibit a monolayer smectic A phase. Also notable is the fact that these compounds show a dual frequency response, a promising feature for fast liquid crystal display devices. The low frequency relaxation recorded in the nematic and smectic A phases is attributed to the reorientation of the molecules about the short axis. The temperature and pressure dependence of the relaxation frequency of this mode as well as the involved activation parameters are discussed. At a given relative temperature the relaxation frequency decreases as the pressure is increased. However, the parameter that characterizes the temperature dependences of the relaxation frequency, viz., the activation enthalpy, has a very weak dependence on pressure. In contrast, the activation volume shows a linear decrease with temperature. 相似文献
67.
A. I. Barabash 《Journal of Molecular Structure》1998,450(1-3):23-28
The influence of geometric isotopic effects on the Curie temperature of hydrogen-containing crystals was considered. The experimental pressure and concentration dependencies of the Curie temperature have been explained in a framework of the pseudo-spin Ising model, by taking into account the changes in geometry of hydrogen bonds under pressure and due to isotopic exchange. 相似文献
68.
K. Babu V. Ganesh Shridhar R. Gadre Nour E. Ghermani 《Theoretical chemistry accounts》2004,111(2-6):255-263
Experimental and theoretical studies of electron densities and the corresponding derived entities such as electrostatic potentials have been the primary means of understanding the chemical nature and electronic properties of crystalline substances. Conventional crystal calculation methods such as the embedded cluster models are capable of performing calculations on small and medium-sized molecules, while periodic ab initio methods can treat crystals with up to 200 atoms per unit cell. A linear scaling method, viz. the molecular tailoring approach, has recently been developed for obtaining ab initio quality one-electron properties. In the present study, the molecular tailoring approach is employed to generate electron density, electrostatic potential and interaction density maps with the ibuprofen crystal as a test case. The interaction density and electrostatic potential maps produced in the present work succinctly bring out the actual crystalline environment around a given reference molecule by including the interactions with atoms in its neighborhood. The results obtained from the molecular tailoring approach may thus be expected to enhance our understanding of the environment in the crystalline material with reasonably small computational effort.Contribution to the Jacopo Tomasi Honorary Issue 相似文献
69.
Koichi Tanaka Hideyuki Takano Zofia Urbanczyk-lipkowska 《Journal of inclusion phenomena and macrocyclic chemistry》2006,56(3-4):281-285
The host compounds 1,1’-binaphthyl-2,2′-dihydroxy-5,5′-dicarboxylic acid (1) and 1,1′-binaphthyl-2,2′-dihydroxy-6,6′-dicarboxylic acid (2) have been synthesized, and their inclusion properties have been studied. Inclusion complexes formed by 1 and 2 with volatile guests such as acetone and methanol release the guests only at much higher temperatures than their boiling
points. The crystal structures of the inclusion complexes have been determined from single crystal X-ray diffraction data
and show different host lattices. 相似文献
70.
The geometrical and energetical parameters of hydrogen fluoride and hydrogen chloride crystals are calculated using the periodic Hartree–Fock method with 6-31G and 6-31G(d,p) basis sets. The comparison of the stabilisation energies reveals that HCl crystals are about 75% less stable than HF crystals. The activation energy for collective proton movements are computed and discussed in view of data of isolated infinite chains. The barriers of 13.1 and 40.0 kcal mol−1 at 6-31G(d,p) level are found for HF and HCl crystals. 相似文献