全文获取类型
收费全文 | 4558篇 |
免费 | 1698篇 |
国内免费 | 733篇 |
专业分类
化学 | 2769篇 |
晶体学 | 112篇 |
力学 | 74篇 |
综合类 | 51篇 |
数学 | 118篇 |
物理学 | 3865篇 |
出版年
2024年 | 29篇 |
2023年 | 65篇 |
2022年 | 175篇 |
2021年 | 156篇 |
2020年 | 224篇 |
2019年 | 187篇 |
2018年 | 148篇 |
2017年 | 201篇 |
2016年 | 265篇 |
2015年 | 237篇 |
2014年 | 275篇 |
2013年 | 603篇 |
2012年 | 377篇 |
2011年 | 359篇 |
2010年 | 252篇 |
2009年 | 342篇 |
2008年 | 362篇 |
2007年 | 316篇 |
2006年 | 327篇 |
2005年 | 254篇 |
2004年 | 264篇 |
2003年 | 215篇 |
2002年 | 190篇 |
2001年 | 189篇 |
2000年 | 162篇 |
1999年 | 134篇 |
1998年 | 113篇 |
1997年 | 85篇 |
1996年 | 74篇 |
1995年 | 64篇 |
1994年 | 63篇 |
1993年 | 49篇 |
1992年 | 46篇 |
1991年 | 35篇 |
1990年 | 29篇 |
1989年 | 22篇 |
1988年 | 12篇 |
1987年 | 16篇 |
1986年 | 8篇 |
1985年 | 10篇 |
1984年 | 16篇 |
1983年 | 3篇 |
1982年 | 6篇 |
1981年 | 6篇 |
1980年 | 3篇 |
1979年 | 5篇 |
1978年 | 2篇 |
1977年 | 7篇 |
1974年 | 2篇 |
1973年 | 3篇 |
排序方式: 共有6989条查询结果,搜索用时 15 毫秒
1.
2.
Francesco Segatta David M. Rogers Naomi T. Dyer Ellen E. Guest Zhuo Li Hainam Do Artur Nenov Marco Garavelli Jonathan D. Hirst 《Molecules (Basel, Switzerland)》2021,26(2)
A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ultraviolet, near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, which were realised through the consideration of the vibrational structure of the electronic transitions of aromatic side chains. 相似文献
3.
Karen Beatriz Méndez-Rodríguez Nicté Figueroa-Vega César Arturo Ilizaliturri-Hernandez Mónica Cardona-Alvarado Jaime Antonio Borjas-García Carlos Kornhauser Juan Manuel Malacara Rogelio Flores-Ramírez Francisco Javier Pérez-Vázquez 《Biomedical chromatography : BMC》2020,34(12):e4956
Metabolomics is a potential tool for the discovery of new biomarkers in the early diagnosis of diseases. An ultra-fast gas chromatography system equipped to an electronic nose detector (FGC eNose) was used to identify the metabolomic profile of Volatile Organic Compounds (VOCs) in type 2 diabetes (T2D) urine from Mexican population. A cross-sectional, comparative, and clinical study with translational approach was performed. We recruited twenty T2D patients and twenty-one healthy subjects. Urine samples were taken and analyzed by FGC eNose. Eighty-eight compounds were identified through Kovats's indexes. A natural variation of 30% between the metabolites, expressed by study groups, was observed in Principal Component 1 and 2 with a significant difference (p < 0.001). The model, performed through a Canonical Analysis of Principal coordinated (CAP), allowed a correct classification of 84.6% between healthy and T2D patients, with a 15.4% error. The metabolites 2-propenal, 2-propanol, butane- 2,3-dione and 2-methylpropanal, were increased in patients with T2D, and they were strongly correlated with discrimination between clinically healthy people and T2D patients. This study identified metabolites in urine through FGC eNose that can be used as biomarkers in the identification of T2D patients. However, more studies are needed for its implementation in clinical practice. 相似文献
4.
Synthesis,Electronic Properties and WOLED Devices of Planar Phosphorus‐Containing Polycyclic Aromatic Hydrocarbons
下载免费PDF全文
![点击此处可从《Chemistry (Weinheim an der Bergstrasse, Germany)》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Dr. François Riobé Rózsa Szűcs Dr. Pierre‐Antoine Bouit Dr. Denis Tondelier Bernard Geffroy Fátima Aparicio Julia Buendía Prof. Luis Sánchez Prof. Régis Réau Prof. László Nyulászi Prof. Muriel Hissler 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(17):6547-6556
We describe the synthesis and the physical properties of polyaromatic hydrocarbons (PAHs) containing a phosphorus atom at the edge. In particular, the impact of the successive addition of aromatic rings on the electronic properties was investigated by experimental (UV/Vis absorption, fluorescence, cyclic voltammetry) and theoretical studies (DFT). The physical properties recorded in solution and in the solid state showed that the P‐containing PAHs exhibit properties expected for an emitter in white organic light‐emitting diodes (WOLEDs). 相似文献
5.
采用基于第一性原理的密度泛函理论研究了四角晶相二氧化铪(t-HfO2)体相及 其(001)表面的原子几何与电子结构.理论计算结果表明,t-HfO2(001)表面不会 产生重构现象.与体相电子结构相比, t-HfO2(001)表面态密度明显高于体相态 密度.其次,表面原子的态密度更靠近费米能级(EF),价带往低能量处移动,并 有表面态产生.计算结果表明了t-HfO2表面禁带宽度明显低于体相的禁带宽度. t-HfO2(001)的表面态产生以及表面禁带宽度减小是由于Hf原子与O原子的配位 数减少,表面原子周围的环境发生变化而引起的.
关键词:
密度泛函理论
2(001)')" href="#">t-HfO2(001)
表面电子结构 相似文献
6.
We examine two criteria for balance of a gain graph, one based on binary cycles and one on circles. The graphs for which each criterion is valid depend on the set of allowed gain groups. The binary cycle test is invalid, except for forests, if any possible gain group has an element of odd order. Assuming all groups are allowed, or all abelian groups, or merely the cyclic group of order 3, we characterize, both constructively and by forbidden minors, the graphs for which the circle test is valid. It turns out that these three classes of groups have the same set of forbidden minors. The exact reason for the importance of the ternary cyclic group is not clear. © 2005 Wiley Periodicals, Inc. J Graph Theory 相似文献
7.
Stability of chirped bright and dark soliton-like solutions of the cubic complex Ginzburg-Landau equation with variable coefficients 总被引:1,自引:0,他引:1
Fang Fang 《Optics Communications》2006,268(2):305-310
We consider an inhomogeneous optical fiber system described by the generalized cubic complex Ginzburg-Landau (CGL) equation with varying dispersion, nonlinearity, gain (loss), nonlinear gain (absorption) and the effect of spectral limitation. Exact chirped bright and dark soliton-like solutions of the CGL equation were found by using a suitable ansatz. Furthermore, we analyze the features of the solitons and consider the problem of stability of these soliton-like solutions under finite initial perturbations. It is shown by extensive numerical simulations that both bright and dark soliton-like solutions are stable in an inhomogeneous fiber system. Finally, the interaction between two chirped bright and dark soliton-like pulses is investigated numerically. 相似文献
8.
9.
10.
应用密度泛函理论,本文系统地研究了O在Au(111)表面上的吸附能、吸附结构、功函数、电子密度和投影态密度,给出了覆盖度从0.11ML到1.0ML的范围内,O的吸附特性随覆盖度变化的规律.研究发现O的稳定吸附位为3重面心立方(fcc)洞位,O在fcc洞位的吸附能对覆盖度比较敏感,其值随着覆盖度的增加而减小;O诱导Au(111)表面功函数的变化量与覆盖度成近线性关系,原因是Au表面电子向O偏移,形成表面偶极子;O—Au的相互作用形成成键态和反键态,且反键态都被占据,造成O—Au键很弱,O吸附能较小.
关键词:
表面吸附
Au(111)表面
密度泛函理论
电子特性 相似文献