全文获取类型
收费全文 | 817篇 |
免费 | 29篇 |
国内免费 | 2篇 |
专业分类
化学 | 730篇 |
晶体学 | 6篇 |
力学 | 4篇 |
数学 | 18篇 |
物理学 | 90篇 |
出版年
2023年 | 3篇 |
2022年 | 4篇 |
2021年 | 8篇 |
2020年 | 24篇 |
2019年 | 12篇 |
2018年 | 10篇 |
2017年 | 5篇 |
2016年 | 19篇 |
2015年 | 10篇 |
2014年 | 19篇 |
2013年 | 41篇 |
2012年 | 59篇 |
2011年 | 64篇 |
2010年 | 30篇 |
2009年 | 29篇 |
2008年 | 54篇 |
2007年 | 51篇 |
2006年 | 64篇 |
2005年 | 64篇 |
2004年 | 57篇 |
2003年 | 57篇 |
2002年 | 30篇 |
2001年 | 6篇 |
2000年 | 7篇 |
1999年 | 9篇 |
1998年 | 8篇 |
1997年 | 10篇 |
1996年 | 8篇 |
1995年 | 4篇 |
1994年 | 4篇 |
1993年 | 2篇 |
1992年 | 4篇 |
1991年 | 4篇 |
1990年 | 2篇 |
1989年 | 7篇 |
1988年 | 4篇 |
1985年 | 4篇 |
1984年 | 7篇 |
1983年 | 1篇 |
1982年 | 5篇 |
1981年 | 5篇 |
1980年 | 7篇 |
1979年 | 5篇 |
1978年 | 1篇 |
1977年 | 4篇 |
1976年 | 3篇 |
1975年 | 6篇 |
1974年 | 1篇 |
1973年 | 3篇 |
1967年 | 2篇 |
排序方式: 共有848条查询结果,搜索用时 15 毫秒
841.
Yoshimasa Tani Kazunori Sato Hiroshi Katayama-Yoshida 《Physica B: Condensed Matter》2012,407(15):3056-3058
Based on ab initio electronic structure calculations by self-interaction-corrected local-density-approximation (SIC-LDA) with the Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA), we propose a materials design for high efficiency photovoltaic solar cells (PVSCs). It is shown that (i) the concentration dependence of the mixing energy of CuIn1−xGaxSe2 shows upward convexity, thus this system favors phase separation. Due to the type II band alignment between CuInSe2 and CuGaSe2, efficient electron–hole separation is realized in decomposed phase of this system. (ii) CuIn1−xZn0.5xSn0.5xSe2 has a direct band gap and no impurity state appears in the gap. Therefore, cost reduction is possible by using Zn and Sn instead of In. (iii) n-type CuAl1−xSnxS2 and p-type Cu1−xVCuxAlS2 have negative activation energy for doped impurities and are expected to be low-resistive transparent conducting sulfides, which should be useful for CuInSe2-based PVSCs. 相似文献
842.
Masayoshi Seike Van An Dinh Kazunori Sato Hiroshi Katayama Yoshida 《Physica B: Condensed Matter》2012,407(15):2875-2878
We present a first-principles study of the magnetic properties of N-doped MgO, CaO and SrO, which have been proposed to constitute a new class of dilute magnetic semiconductors (DMSs) with no magnetic elements. In this study, it was found that under a homogeneously distributed condition, Curie temperatures could reach room temperature at sufficient N concentrations in the range of 20–30 at.%; however, an inhomogeneous N distribution in these DMSs is the favored configuration, which indicates that spinodal decomposition leads to a room-temperature blocking temperature at smaller N concentrations than those estimated for room-temperature ferromagnetism in the homogeneous distribution condition. 相似文献
843.
Takeo Usui Sachiko Kojima Shun-ichi Kidokoro Kazunori Ueda Hiroyuki Osada Mikiko Sodeoka 《Chemistry & biology》2001,8(12):1209-1220
BACKGROUND: VHR is a dual-specificity phosphatase, which dephosphorylates activated ERK1/2 and weakens the ERK signaling cascade in mammalian cells. A selective inhibitor is expected to be useful for revealing the physiological function of VHR. RESULTS: First, we investigated the molecular mechanism of VHR inhibition by a known natural product, RK-682. Kinetic analysis indicated that inhibition was competitive toward the substrate, and two molecules of RK-682 were required to inhibit one molecule of VHR. Based on the structure-activity relationships for VHR inhibition by RK-682 derivatives, we constructed a binding model using molecular dynamics calculation. Based on this model, we designed and synthesized a novel dimeric derivative. As expected, the dimeric derivative showed increased inhibition of VHR, supporting our proposed mechanism of VHR inhibition by RK-682. CONCLUSION: We have developed a novel inhibitor of VHR based on the results of kinetic analysis and docking simulation. 相似文献
844.
Yoshihisa Kurasawa Kazunori Sakurai Shinnosuke Kajiwara Kazuho Harada Yoshihisa Okamoto Ho Sik Kim 《Journal of heterocyclic chemistry》2000,37(5):1257-1263
The reaction of the 2‐(1‐alkylhydrazino)‐6‐chloroquinoxaline 4‐oxides 1a,b with diethyl acetone‐dicarboxylate or 1,3‐cyclohexanedione gave ethyl 1‐alkyl‐7‐chloro‐3‐ethoxycarbonylmethylene‐1,5‐dihydropyridazino[3,4‐b]quinoxaline‐3‐carboxylates 5a,b or 6‐alkyl‐10‐chloro‐1‐oxo‐1,2,3,4,6,12‐hexahydroquinoxalino[2,3‐c]cinnolines 7a,b , respectively. Oxidation of compounds 5a,b with nitrous acid afforded the ethyl 1‐alkyl‐7‐chloro‐3‐ethoxycarbonylmethylene‐4‐hydroxy‐1,4‐dihydropyridazino‐[3,4‐b]quinoxaline‐4‐carboxylates 9a,b , whose reaction with base provided the ethyl 2‐(1‐alkyl‐7‐chloro‐4‐oxo‐1,4‐dihydropyridazino[3,4‐b]quinoxalin‐3‐yl)acetates 6a,b , respectively. On the other hand, oxidation of compounds 7a,b with N‐bromosuccinimide/water furnished the 4‐(1‐alkyl‐7‐chloro‐4‐oxo‐1,4‐dihydropyridazino[3,4‐b]quinoxalin‐3‐yl)butyric acids 8a,b , respectively. The reaction of compound 8a with hydroxylamine gave 4‐(7‐chloro‐4‐hydroxyimino‐1‐methyl‐1,4‐dihydropyridazino[3,4‐b]quinoxalin‐3‐yl)‐butyric acid 12 . 相似文献
845.
Potential-energy surfaces for various channels of the HNO+NO2 reaction have been studied at the G2M(RCC,MP2) level. The calculations show that direct hydrogen abstraction leading to the NO+cis-HONO products should be the most significant reaction mechanism. Based on TST calculations of the rate constant, this channel is predicted to have an activation energy of 6–7 kcal/mol and an A factor of ca. 10−11 cm3 molecule−1 s−1 at ambient temperature. Direct H-abstraction giving NO+trans-HONO has a high barrier on PES and the formation of trans-HONO would rather occur by the addition/1,3-H shift mechanism via the HN(O)NO2 intermediate or by the secondary isomerization of cis-HONO. The formation of NO+HNO2 can take place by direct hydrogen transfer with the barrier of ca. 3 kcal/mol higher than that for the NO+cis-HONO channel. The formation of HNO2 by oxygen abstraction is predicted to be the least significant reaction channel. The rate constant calculated in the temperature range 300–5000 K for the lowest energy path producing NO+cis-HONO gave rise to © 1998 John Wiley & Sons, Inc. Int J Chem Kinet 30: 729–736, 1998 相似文献
846.
Toshiaki Matsubara Stefan Sieber Keiji Morokuma 《International journal of quantum chemistry》1996,60(6):1101-1109
Test calculations of the newly developed “Integrated Molecular Orbital + Molecular Mechanics” (IMOMM) method were performed for the optimized equilibrium and transition structures and energies of ethane and n-butane. In this method, the total energy of a large molecular system is expressed as a sum of the MO energy of the small “model” system and a modified MM energy of the “real” system, and full geometry optimization is carried out using the gradient of this total energy. Various schemes of partition of the system into the MO part and the MM part, including some not intended in the original design of the method, were examined and compared with the pure ab initio MO and the pure MM results. In most reasonable partition schemes, the IMOMM method can reproduce the pure ab initio and the pure MM geometries and energies quite well. © 1996 John Wiley & Sons, Inc. 相似文献
847.
848.
Moriyuki Sato Kazunori Yamauchi Makoto Handa Kuninobu Kasuga 《Macromolecular rapid communications》2000,21(17):1234-1237
Intramolecular cyclization of precursor polyhydrazides derived from hydrazine and four 2,5‐dialkoxyterephthalic acids by direct polycondensation with Lawesson's reagent afforded new conjugated polymers constituted of 1,3,4‐thiadiazole and 2,5‐dialkoxybenzene units. The polymers emitted bluish green light in solution and green light in solid state in spite of the coexistence of non‐cyclized hydrazide linkage in the backbones, the Stokes shifts being 91–138 nm in the solid state. It was suggested that these polymers have appropriate lengths of conjugation backbones based on the 1,3,4‐thiadiazole moiety. 相似文献