全文获取类型
收费全文 | 483篇 |
免费 | 31篇 |
国内免费 | 1篇 |
专业分类
化学 | 471篇 |
晶体学 | 1篇 |
力学 | 3篇 |
数学 | 9篇 |
物理学 | 31篇 |
出版年
2019年 | 2篇 |
2018年 | 2篇 |
2016年 | 14篇 |
2015年 | 12篇 |
2014年 | 9篇 |
2013年 | 24篇 |
2012年 | 35篇 |
2011年 | 41篇 |
2010年 | 19篇 |
2009年 | 8篇 |
2008年 | 35篇 |
2007年 | 24篇 |
2006年 | 40篇 |
2005年 | 32篇 |
2004年 | 31篇 |
2003年 | 20篇 |
2002年 | 23篇 |
2001年 | 3篇 |
2000年 | 12篇 |
1998年 | 6篇 |
1997年 | 6篇 |
1996年 | 6篇 |
1995年 | 6篇 |
1994年 | 3篇 |
1993年 | 4篇 |
1992年 | 3篇 |
1991年 | 6篇 |
1990年 | 6篇 |
1989年 | 6篇 |
1988年 | 5篇 |
1987年 | 4篇 |
1986年 | 2篇 |
1985年 | 4篇 |
1984年 | 4篇 |
1982年 | 5篇 |
1981年 | 2篇 |
1980年 | 3篇 |
1979年 | 5篇 |
1978年 | 7篇 |
1977年 | 5篇 |
1976年 | 4篇 |
1975年 | 3篇 |
1974年 | 5篇 |
1973年 | 4篇 |
1972年 | 1篇 |
1969年 | 1篇 |
1968年 | 3篇 |
1967年 | 4篇 |
1966年 | 2篇 |
1965年 | 2篇 |
排序方式: 共有515条查询结果,搜索用时 15 毫秒
31.
Tao Yang Prof. Dr. Xiang Zhao Prof. Dr. Shigeru Nagase 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(8):2649-2654
Like C60, C70 is one of the most representative fullerenes in fullerene science. Even though there are 8149 C70 isomers, only two of them have been found before: the conventional D5h and an isolated pentagon rule (IPR)‐violating C2v(7854). Through the use of quantum chemical methods, we report a new unconventional C70 isomer, C2(7892), which survives in the form of dimetallic sulfide endohedral fullerene Sc2S@C70. Compared with the IPR‐obeying C70 and the C2v(7854) fullerene with three pairs of pentagon adjacencies, the C2(7892) cage violates the isolated pentagon rule and has two pairs of pentagon adjacencies. In Sc2S@C2(7892)‐C70, two scandium atoms coordinate with two pentalene motifs, respectively, presenting two equivalent Sc? S bonds. The strong coordination interaction, along with the electron transfer from the Sc2S cluster to the fullerene cage, results in the stabilization of the non‐IPR endohedral fullerene. The electronic structure of Sc2S@C70 can be formally described as [Sc2S]4+@[C70]4?; however, a substantial overlap between the metallic orbitals and cage orbitals has also been found. Electrochemical properties and electronic absorption, infrared, and 13C NMR spectra of Sc2S@C70 have been calculated theoretically. 相似文献
32.
Tomohito Morosaki Tsubasa Suzuki Wei‐Wei Wang Shigeru Nagase Takayoshi Fujii 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2014,126(36):9723-9725
Electronic effects on the central carbon atom of carbone, generated by the replacement of the SIV ligand of carbodisulfane (CDS) with other chalcogen ligands (Ph2E, E=S or Se), were investigated. The carbones Ph2E→C←SPh2(NMe) [E=S( 1 ) or Se( 2 )] were synthesized from the corresponding salts, and their molecular structures and electronic properties were characterized. The carbone 2 is the first carbone containing selenium as the coordinated atom. DFT calculations revealed the electronic structures of 1 and 2 , which have two lone pairs of electrons at the carbon center. The trend in HOMO energy levels, estimated by cyclic voltammetry measurements, for the carbones and CDS follows the order of 2 > 1 >CDS. Analysis of a doubly protonated dication and trication complex revealed that the central carbon atom of 2 behaves as a four‐electron donor. 相似文献
33.
Prof. Yutaka Maeda Yuhei Hasuike Prof. Kei Ohkubo Atsushi Tashiro Shinya Kaneko Masayuki Kikuta Dr. Michio Yamada Prof. Tadashi Hasegawa Prof. Takeshi Akasaka Dr. Jing Zhou Prof. Jing Lu Prof. Shigeru Nagase Prof. Shunichi Fukuzumi 《Chemphyschem》2014,15(9):1821-1826
This report describes the photochemical behavior of single‐walled carbon nanotubes (SWNTs) in the presence of propylamine. The SWNTs are characterized by absorption and Raman spectroscopy. The spectral changes due to photoirradiation indicate that reactions occur predominantly with the metallic SWNTs and small‐diameter SWNTs. The detection of amine radicalcation species by ESR spectroscopy reveals photoinduced electron transfer from the amine to the excited SWNTs. After exposure of the photoirradiated SWNTs to air, the characteristic spectra were recovered, except for that of the small‐diameter SWNTs. The results suggest that, after photoreduction of the SWNTs, subsequent selective sidewall functionalization of the small‐diameter SWNTs occurs. 相似文献
34.
35.
Wei Song Ming Ni Jing Lu Zhengxiang Gao Shigeru Nagase Dapeng Yu Hengqiang Ye Xinwei Zhang 《Journal of Molecular Structure》2005,730(1-3):121-124
Possibility of encapsulations of metallofullerenes inside single-walled boron nitride nanotubes (BNNTs) is studied by using first-principles calculations. We find that both La@C82 and La2@C80 can be exothermically encapsulated inside the (17, 0) and (14, 7) BNNTs. The minimum diameters of exothermically encapsulating both La@C82 and La2@C80 inside BNNTs are predicated to be about 13.4 Å. 相似文献
36.
Computed Relative Populations of D2(22)‐C84 Endohedrals with Encapsulated Monomeric and Dimeric Water
下载免费PDF全文
![点击此处可从《Chemphyschem》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Prof. Zdeněk Slanina Prof. Filip Uhlík Prof. Shigeru Nagase Prof. Xing Lu Prof. Takeshi Akasaka Prof. Ludwik Adamowicz 《Chemphyschem》2016,17(8):1109-1111
Water monomer and dimer encapsulations into D2(22)‐C84 fullerene are evaluated. The encapsulation energy is computed at the M06‐2X/6‐31++G** level, and it is found that the monomer and dimer storage in C84 yields an energy gain of 10.7 and 17.4 kcal mol?1, respectively. Encapsulation equilibrium constants are computed by using partition functions based on the M06‐2X/6‐31G** and M06‐2X/6‐31++G** molecular data. Under high‐temperature/high‐pressure conditions, similar to that for the encapsulation of rare gases in fullerenes, the computed (H2O)2@C84‐to‐H2O@C84 ratio is close to 1:2. 相似文献
37.
38.
Sekiguchi A Ishida Y Fukaya N Ichinohe M Takagi N Nagase S 《Journal of the American Chemical Society》2002,124(7):1158-1159
Dark red crystals of the halogen-substituted cyclotrigermenes [(tBu3Si)3Ge3X; X = Cl, Br, I] were obtained in good yields by the reaction of [(tBu3Si)3Ge3]+.TTFPB- (TTFPB- = tetrakis(2,3,5,6-tetrafluorophenyl)borate) with potassium halides (KCl, KBr, or KI) in diethyl ether. The crystal structures of the halogen-substituted cyclotrigermenes reveal a cis-bent Ge=Ge double bond, caused by the introduction of the electronegative halogen atom on the sp3 germanium atom of cyclotrigermene. In solution, an intramolecular halogen migration over the three-membered ring skeleton was observed. Facial stereoselectivity in the Diels-Alder reaction of new cyclotrigermenes with 2,3-dimethyl-1,3-butadiene is also reported. 相似文献
39.
Yamashita M Yamamoto Y Akiba Ky Nagase S 《Angewandte Chemie (International ed. in English)》2000,39(22):4055-4058
40.
T. Kato T. Akasaka K. Kobayashi S. Nagase K. Yamamoto H. Funasaka T. Takahashi 《Applied magnetic resonance》1996,11(2):293-300
We observed photochemical and thermal addition of disilirane to the LaC82-A isomer, which give new ESR active species. Both ESR spectra of the adducts in photo- and thermal reactions are well simulated by at least six octet components, and the isotropic La coupling constants and g-factors of the six octet components are determined. On the other hand, the reaction of the LaC82-B isomer with disilirane gives no ESR active species. This fact is also verified by mass spectroscopic measurements. The different reactivities with disilirane of the two isomers are not interpreted by a popular view that the two isomers have a different C82 cage structure, but we rather suggest that the origin of the isomers of metallofullerenes should be re-examined. 相似文献