全文获取类型
收费全文 | 1123篇 |
免费 | 50篇 |
国内免费 | 3篇 |
专业分类
化学 | 735篇 |
晶体学 | 8篇 |
力学 | 20篇 |
数学 | 138篇 |
物理学 | 275篇 |
出版年
2023年 | 13篇 |
2022年 | 18篇 |
2021年 | 39篇 |
2020年 | 42篇 |
2019年 | 45篇 |
2018年 | 34篇 |
2017年 | 32篇 |
2016年 | 59篇 |
2015年 | 47篇 |
2014年 | 43篇 |
2013年 | 75篇 |
2012年 | 83篇 |
2011年 | 94篇 |
2010年 | 69篇 |
2009年 | 57篇 |
2008年 | 77篇 |
2007年 | 63篇 |
2006年 | 39篇 |
2005年 | 42篇 |
2004年 | 28篇 |
2003年 | 23篇 |
2002年 | 20篇 |
2001年 | 14篇 |
2000年 | 13篇 |
1999年 | 7篇 |
1998年 | 4篇 |
1997年 | 3篇 |
1996年 | 6篇 |
1995年 | 2篇 |
1994年 | 11篇 |
1993年 | 4篇 |
1992年 | 11篇 |
1991年 | 7篇 |
1990年 | 10篇 |
1989年 | 13篇 |
1988年 | 5篇 |
1987年 | 4篇 |
1986年 | 4篇 |
1984年 | 5篇 |
1982年 | 1篇 |
1981年 | 3篇 |
1980年 | 1篇 |
1978年 | 2篇 |
1977年 | 2篇 |
1976年 | 1篇 |
1973年 | 1篇 |
排序方式: 共有1176条查询结果,搜索用时 406 毫秒
41.
AkshatKumar Nigam Robert Pollice Mario Krenn Gabriel dos Passos Gomes Aln Aspuru-Guzik 《Chemical science》2021,12(20):7079
Inverse design allows the generation of molecules with desirable physical quantities using property optimization. Deep generative models have recently been applied to tackle inverse design, as they possess the ability to optimize molecular properties directly through structure modification using gradients. While the ability to carry out direct property optimizations is promising, the use of generative deep learning models to solve practical problems requires large amounts of data and is very time-consuming. In this work, we propose STONED – a simple and efficient algorithm to perform interpolation and exploration in the chemical space, comparable to deep generative models. STONED bypasses the need for large amounts of data and training times by using string modifications in the SELFIES molecular representation. First, we achieve non-trivial performance on typical benchmarks for generative models without any training. Additionally, we demonstrate applications in high-throughput virtual screening for the design of drugs, photovoltaics, and the construction of chemical paths, allowing for both property and structure-based interpolation in the chemical space. Overall, we anticipate our results to be a stepping stone for developing more sophisticated inverse design models and benchmarking tools, ultimately helping generative models achieve wider adoption.Interpolation and exploration within the chemical space for inverse design. 相似文献
42.
Alvarez-Puebla RA dos Santos DS Blanco C Echeverria JC Garrido JJ 《Journal of colloid and interface science》2005,285(1):41-49
Illite clays are known to have a strong affinity for metallic pollutants in the environment and can be applied as low-cost adsorbents for industrial waste treatment. A crucial factor in the development of such applications, however, is the understanding of the chemical, mineralogical, and colloidal properties of these clays. It is also important to understand the mechanisms involved in the surface adsorption of metals by these adsorbants. In order to study the retention of transition metals on illite clays, we have applied surface characterization techniques such as FPIA, SEM-EDX, XRD, N2 (77 K) adsorption, and FTIR. In addition to these experimental techniques, we have also employed a theoretical model that accounts for the chemistry of transition metal ions, and considers the global retention process to be the sum of several single retention processes. This model adequately fits the experimental data and allows for the speciation of metal retention on illite surfaces. Between pH values of 2.53 and 3.01 the only adsorption processes are the electrostatic sorption of [Cu(H2O)6]2+, and the surface complexation of [Cu(H2O)6]2+ and [Cu(OH)(H2O)5]+ ions. Surface complexation of [Cu(OH)(H2O)5]+ ions increases with pH, overcoming [Cu(H2O)6]2+ retention, and thus contributing to the surface precipitation of Cu(OH)2. 相似文献
43.
In this paper we report a simple methodology for obtaining (+) trans - 1,2 - epoxylimonene (1b) in high purity (>99% HRGC) and reasonable quantity. The mixture of 1a and 1b in CH2Cl2 is stirred with 1M NaHSO3 in water. Under these conditions 1a is completely destroyed, while 1b is only partially destroyed. 相似文献
44.
dos Santos Poli Anne Karoline Hilário Rodrigo Barbosa Gama Adriana Medeiros Baldan Mauricio Ribeiro Gonçalves Emerson Sarmento 《Journal of Solid State Electrochemistry》2019,23(1):33-52
Journal of Solid State Electrochemistry - Polyaniline was electrosynthesized using three voltammetric cycles on carbon fiber felts annealed at 1400, 1600, 2000, and 2300 K. Felts and... 相似文献
45.
Benvenuti Jaqueline Capeletti Larissa Brentano Gutterres Mariliz dos Santos João Henrique Zimnoch 《Journal of Sol-Gel Science and Technology》2018,85(2):446-457
Journal of Sol-Gel Science and Technology - This study reports the development of a functional adsorbent synthesized by the molecular imprinting method in a sol–gel matrix. The adsorption... 相似文献
46.
Sunny K. S. Freitas Felipe L. Oliveira Thiago C. dos Santos Danilo Hisse Claudia Merlini Célia M. Ronconi Prof. Dr. Pierre M. Esteves 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(7):2342-2347
A thermally stable carbocationic covalent organic network (CON), named RIO-70 was prepared from pararosaniline hydrochloride, an inexpensive dye, and triformylphloroglucinol in solvothermal conditions. This nanoporous organic material has shown a specific surface area of 990 m2 g−1 and pore size of 10.3 Å. The material has CO2 uptake of 2.14 mmol g−1 (0.5 bar), 2.7 mmol g−1 (1 bar), and 6.8 mmol g−1 (20 bar), the latter corresponding to 3 CO2 molecules adsorbed per pore per sheet. It is shown to be a semiconductor, with electrical conductivity (σ) of 3.17×10−7 S cm−1, which increases to 5.26×10−4 S cm−1 upon exposure to I2 vapor. DFT calculations using periodic conditions support the findings. 相似文献
47.
48.
49.
Previous interpretations of the electron spin resonance spectrum of Wurster's Blue cation are shown to be incorrect. In particular the nitrogen hyperfine splitting constant previously quoted as 0·28 gauss is, in fact, 7·0 gauss. A complete analysis of the spectrum is described. 相似文献
50.
G. R. dos Santos M. C. Pereira M. Olzon-Dionysio S. D. de Souza M. R. Morelli 《Hyperfine Interactions》2014,224(1-3):137-142
Synthetic flow is proposed as a modifier agent of color firing in tile ceramic mass during the sinterization process, turning the red color firing into whiteness. Therefore, the 57Fe Mössbauer spectroscopy was used to understand how the interaction of the iron element in the mechanism of color firing mass occurs in this system. The results suggest that the change of color firing can be alternatively due to two main factors: (i) diluting the hematite content in the sample because of the use of synthetic flow and (ii) part of the hematite is converted in other uncolored crystal structures, which makes the final color firing lighter. 相似文献