全文获取类型
收费全文 | 634篇 |
免费 | 37篇 |
国内免费 | 2篇 |
专业分类
化学 | 572篇 |
晶体学 | 4篇 |
力学 | 6篇 |
数学 | 8篇 |
物理学 | 83篇 |
出版年
2022年 | 10篇 |
2021年 | 6篇 |
2020年 | 6篇 |
2019年 | 16篇 |
2018年 | 8篇 |
2017年 | 5篇 |
2016年 | 13篇 |
2015年 | 19篇 |
2014年 | 15篇 |
2013年 | 28篇 |
2012年 | 43篇 |
2011年 | 42篇 |
2010年 | 25篇 |
2009年 | 21篇 |
2008年 | 51篇 |
2007年 | 48篇 |
2006年 | 44篇 |
2005年 | 43篇 |
2004年 | 52篇 |
2003年 | 28篇 |
2002年 | 26篇 |
2001年 | 5篇 |
2000年 | 8篇 |
1999年 | 6篇 |
1998年 | 3篇 |
1997年 | 11篇 |
1996年 | 4篇 |
1995年 | 7篇 |
1994年 | 5篇 |
1993年 | 10篇 |
1992年 | 7篇 |
1991年 | 5篇 |
1990年 | 7篇 |
1989年 | 2篇 |
1988年 | 4篇 |
1986年 | 4篇 |
1984年 | 4篇 |
1981年 | 5篇 |
1980年 | 4篇 |
1979年 | 2篇 |
1978年 | 2篇 |
1976年 | 2篇 |
1974年 | 4篇 |
1973年 | 1篇 |
1972年 | 3篇 |
1970年 | 1篇 |
1968年 | 1篇 |
1967年 | 1篇 |
1964年 | 1篇 |
1962年 | 1篇 |
排序方式: 共有673条查询结果,搜索用时 437 毫秒
31.
Hamamoto H Anilkumar G Tohma H Kita Y 《Chemical communications (Cambridge, England)》2002,(5):450-451
A novel and efficient oxidative biaryl coupling reaction of phenol ether derivatives using a combination of hypervalent iodine(III) reagent, phenyliodine(III) bis(trifluoroacetate) (PIFA), and heteropoly acid has been developed. 相似文献
32.
Four new iridoid glycosides, named L-phenylalaninosecologanin (1), 7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid (2), 6'-O-(7alpha-hydroxyswerosyloxy)loganin (3) and (Z)-aldosecologanin (5), were isolated, together with a known one, newly named (E)-aldosecologanin (4), from the stems and leaves of Lonicera japonica. Their structures were established on the basis of chemical and spectral data. 相似文献
33.
We proposed a novel kinetic energy decomposition analysis based on information theory. Since the Hirshfeld partitioning for electron densities can be formulated in terms of Kullback–Leibler information deficiency in information theory, a similar partitioning for kinetic energy densities was newly proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules, and can also estimate atomic energies using a correction with viral ratios. 相似文献
34.
Ikuya Tagawa Yosuke UrakamiMaki Maeda Youji MaruyamaKazue Kudo Hiromi ShiinaMasafumi Mochizuki 《Journal of magnetism and magnetic materials》2012,324(3):327-329
To make the write-field much stronger with sharper cross-track field gradient in Shingled perpendicular Magnetic Recording (SMR), we have successfully developed asymmetric SMR heads with one-side shield design. Using these heads, higher track density capability on the shielded-side was demonstrated, which came from narrower erase-band width at shielded side. 相似文献
35.
Yoshino Katsurayama Prof. Yasuhiro Ikabata Prof. Hajime Maeda Prof. Masahito Segi Prof. Hiromi Nakai Prof. Taniyuki Furuyama 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(2):e202103223
The high penetration of near-infrared (NIR) light makes it effective for use in selective reactions under light-shielded conditions, such as in sealed reactors and deep tissues. Herein, we report the development of phthalocyanine catalysts directly activated by NIR light to transform small organic molecules. The desired photocatalytic properties were achieved in the phthalocyanines by introducing the appropriate peripheral substituents and central metal. These phthalocyanine photocatalysts promote cross-dehydrogenative-coupling (CDC) under irradiation with 810 nm NIR light. The choice of solvent is important, and a mixture of a reaction-accelerating (pyridine) and -decelerating (methanol) solvents was particularly effective. Moreover, we demonstrate photoreactions under visible-light-shielded conditions through the transmission of NIR light. A combined experimental and computational mechanistic analysis revealed that this NIR reaction does not involve a photoredox-type mechanism with electron transfer, but instead a singlet-oxygen-mediated mechanism with energy transfer. 相似文献
36.
M. Igarashi K. KakimotoT. Hayashida Y. HanadaS. Fujita K. MoritaN. Nakamura S. HanyuY. Sutoh H. KutamiY. Iijima T. Saitoh 《Physica C: Superconductivity and its Applications》2010,470(20):1230-1233
We have studied a hot-wall heating system to produce GdBa2Cu3Oy (GdBCO) films with large critical currents (Ic) at a high production rate by a pulsed-laser-deposition (PLD) method. GdBCO films fabricated at a production rate of 30 m/h under the optimized conditions, especially a distance of 95 mm between the target and the substrate (T–S), exhibited high critical current densities (Jc) of about 3 MA/cm2 and Ic over 300 A at a thickness of 1–2 μm. Furthermore, long GdBCO tapes prepared by repeated depositions at each tape-passing speed of 80 m/h showed uniform Ic distribution along the longitudinal direction, because the hot-wall system enabled to stabilize temperature within a few degrees at 800 °C. A 170 m long tape with Ic over 600 A was successfully fabricated at a production rate of 16 m/h using a laser power of 360 W. 相似文献
37.
38.
Takashi Kitayama Maki Nakahira Kae Yamasaki Hiromi Inoue Chika Imada Yuji Yonekura Masataka Awata Hikaru Takaya Yasushi Kawai Kohta Ohnishi Akira Murakami 《Tetrahedron》2013
Zerumbone 1, having powerful latent reactivity and containing two conjugated double bonds and a double conjugated carbonyl group is the major component of the essential oil of wild ginger, Zingiber zerumbet Smith. The conjugation system plays an important role in the expression of biological activity. N-Bromosuccinimide (NBS) reaction of 1 gave high reactive intermediate 2 with an exo-methylene group, which was obtained from 1 quantitatively. Treatment of 2 with nucleophiles gave various zerumbone-pendant derivatives, including C–H, C–O, C–N, and C–C bond formation, maintaining the conjugation system through SN2′-type reaction. Almost all zerumbone-pendant derivatives showed a good value of IC50 against the suppressive effect of NO generation. Among them, amine derivative 5, binding with 2 mol of zerumbone, showed the strongest activity (IC50: 0.24 μM). 相似文献
39.
40.
Acceleration of self‐consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function
下载免费PDF全文
![点击此处可从《Journal of computational chemistry》网站下载免费的PDF全文](/ch/ext_images/free.gif)
The Lagrange interpolation of molecular orbital (LIMO) method, which reduces the number of self‐consistent field iterations in ab initio molecular dynamics simulations with the Hartree–Fock method and the Kohn–Sham density functional theories, is extended to the theory of multiconfigurational wave functions. We examine two types of treatments for the active orbitals that are partially occupied. The first treatment, as denoted by LIMO(C), is a simple application of the conventional LIMO method to the union of the inactive core and the active orbitals. The second, as denoted by LIMO(S), separately treats the inactive core and the active orbitals. Numerical tests to compare the two treatments clarify that LIMO(S) is superior to LIMO(C). Further applications of LIMO(S) to various systems demonstrate its effectiveness and robustness. © 2014 Wiley Periodicals, Inc. 相似文献