全文获取类型
收费全文 | 93篇 |
免费 | 5篇 |
专业分类
化学 | 42篇 |
晶体学 | 1篇 |
力学 | 1篇 |
数学 | 6篇 |
物理学 | 48篇 |
出版年
2022年 | 2篇 |
2021年 | 4篇 |
2019年 | 2篇 |
2018年 | 3篇 |
2017年 | 2篇 |
2016年 | 1篇 |
2015年 | 3篇 |
2013年 | 1篇 |
2012年 | 4篇 |
2011年 | 4篇 |
2010年 | 2篇 |
2009年 | 5篇 |
2008年 | 2篇 |
2007年 | 10篇 |
2006年 | 6篇 |
2005年 | 7篇 |
2004年 | 2篇 |
2003年 | 4篇 |
2002年 | 2篇 |
2001年 | 3篇 |
2000年 | 5篇 |
1999年 | 3篇 |
1997年 | 1篇 |
1996年 | 1篇 |
1995年 | 1篇 |
1994年 | 5篇 |
1993年 | 3篇 |
1992年 | 1篇 |
1991年 | 1篇 |
1990年 | 1篇 |
1985年 | 2篇 |
1983年 | 2篇 |
1982年 | 1篇 |
1981年 | 1篇 |
1976年 | 1篇 |
排序方式: 共有98条查询结果,搜索用时 343 毫秒
71.
72.
Alexander Shluger 《Theoretical chemistry accounts》1985,66(6):355-363
A modified calculation scheme of the INDO method is applied for calculating the electronic structure of perfect and imperfect oxide crystals. In order to obtain a flexible scheme permitting reliable calculation of both the electronic structure and the defect conformations, the INDO parameters for H, Li, Mg, Si, O are fitted directly to reproduce one-electron energies as well as the vicinity of the potential energy curve minima for a series of diatomic molecules and the electronic structure of MgO and -crystoballite form of SiO2. The method is tested on the Li2SiO3 crystal calculated within the framework of the large unit cell model. 相似文献
73.
Chemistry at corners and edges: generation and adsorption of H atoms on the surface of MgO nanocubes
Sterrer M Berger T Diwald O Knözinger E Sushko PV Shluger AL 《The Journal of chemical physics》2005,123(6):64714
We used UV light to generate site-selective O- hole centers at three-coordinated corner oxygen sites on MgO nanocubes. These highly reactive O- radicals split H2 homolytically and, in the course of this reaction, become hydroxylated and produce hydrogen atoms. The hydrogen atoms adsorb predominantly at cube edges and dissociate into surface-trapped electrons and protons. We propose that the experimentally observed (H+)(e-) centers are formed adjacent to the hydroxyl groups generated in the homolytic splitting process and can be defined as (H+)3C...(e-)(H+)NC centers where 3C and NC refer to the coordination numbers of the corresponding hydroxylated oxygen sites. Our ab initio embedded cluster calculations reveal that the electronic properties of (H+)3C...(e-)(H+)4C centers situated along MgO nanocube edges are consistent with both the electron-paramagnetic-resonance signal parameters and the reported optical-absorption properties. The transformation of corner O- centers into the (H+)3C...(e-)(H+)NC-type centers prevents their recombination with electronic surface centers and, hence, significantly alters the electronic structure of MgO nanocubes by introducing shallow electron traps. 相似文献
74.
Co islands grown on Cu(111) with a stacking fault at the interface present a conductance in the empty electronic states larger than the Co islands that follow the stacking sequence of the Cu substrate. Electrons can be more easily injected into these faulted interfaces, providing a way to enhance transmission in future spintronic devices. The electronic states associated with the stacking fault are visualized by tunneling spectroscopy, and its origin is identified by band structure calculations. 相似文献
75.
We present the results of calculations of the energy levels of defects at the (001) surface of MgO relative to the top of the valence band and values of defect ionisation potentials and electron affinities. The calculations were made using an embedded cluster method in which a cluster of several tens of ions treated quantum mechanically is embedded in a finite array of polarisable and point ions modelling the crystalline potential and the classical polarisation of the host lattice. The calculated ionisation potential of the ideal surface, which fixes the position of the top of the valence band with respect to the vacuum level, is about 6.7 eV. This value is used as a reference for positioning the energy levels of three charge states of a surface anion vacancy, which are also calculated as ionisation energies with respect to the vacuum level. The surface and vacancy electron affinities are calculated using the same method. As a prototype low-coordinated surface site, we have considered a cube corner. Our calculations predict the splitting of the corner states from the top of the surface valence band by about 1.0 eV. Both unrelaxed and relaxed holes are strongly localised at the corner oxygen ion. The ionisation energies and electron affinities of the corner anion vacancy are calculated. The electrons in the F and F+ centres at the corner are shown to be significantly delocalised over surrounding Mg ions. 相似文献
76.
Willem de Haan Yolande AL Pijnenburg Rob LM Strijers Yolande van der Made Wiesje M van der Flier Philip Scheltens Cornelis J Stam 《BMC neuroscience》2009,10(1):101-12
Background
Although a large body of knowledge about both brain structure and function has been gathered over the last decades, we still have a poor understanding of their exact relationship. Graph theory provides a method to study the relation between network structure and function, and its application to neuroscientific data is an emerging research field. We investigated topological changes in large-scale functional brain networks in patients with Alzheimer's disease (AD) and frontotemporal lobar degeneration (FTLD) by means of graph theoretical analysis of resting-state EEG recordings. EEGs of 20 patients with mild to moderate AD, 15 FTLD patients, and 23 non-demented individuals were recorded in an eyes-closed resting-state. The synchronization likelihood (SL), a measure of functional connectivity, was calculated for each sensor pair in 0.5–4 Hz, 4–8 Hz, 8–10 Hz, 10–13 Hz, 13–30 Hz and 30–45 Hz frequency bands. The resulting connectivity matrices were converted to unweighted graphs, whose structure was characterized with several measures: mean clustering coefficient (local connectivity), characteristic path length (global connectivity) and degree correlation (network 'assortativity'). All results were normalized for network size and compared with random control networks. 相似文献77.
78.
Davide RicciGianfranco Pacchioni Peter V SushkoAlexander L Shluger 《Surface science》2003,542(3):293-306
We have considered the interaction of O2 and N2 molecules with electrons trapped at the surface of MgO by performing embedded cluster DFT calculations. Trapped electrons at the surface of MgO react instantaneously with O2 and N2 leading to the formation of the corresponding O2− and N2− molecular anions stabilized at specific surface sites. So far, the atomistic model for this process was based on the idea that the electrons are trapped at oxygen vacancies, the FS+ centers. Recently, it has been shown that morphological sites at the MgO surface like a reverse corner, a step or a corner, can adsorb hydrogen and stabilize (H+)(e−) pairs giving rise to a new class of paramagnetic color centers. Here we show that these centers exhibit reactivity towards O2 and N2, which is fully consistent with the experimental observations, providing further support to the new model of electron traps at the MgO surface. 相似文献
79.
Influence of Support Type and Metal Loading in Methane Decomposition over Iron Catalyst for Hydrogen Production
下载免费PDF全文
![点击此处可从《中国化学会会志》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Ahmed A. Ibrahim Ahmed S. Al‐Fatesh Wasim U. Khan Mostafa A. Soliman Raja L. AL Otaibi Anis H. Fakeeha 《中国化学会会志》2015,62(7):592-599
Natural gas resources, stimulate the method of catalytic methane decomposition. Hydrogen is a superb energy carrier and integral component of the present energy systems, while carbon nanotubes exhibit remarkable chemical and physical properties. The reaction was run at 700 °C in a fixed bed reactor. Catalyst calcination and reduction were done at 500 °C. MgO, TiO2 and Al2O3 supported catalysts were prepared using a co‐precipitation method. Catalysts of different iron loadings were characterized with BET, TGA, XRD, H2‐TPR and TEM. The catalyst characterization revealed the formation of multi‐walled nanotubes. Alternatively, time on stream tests of supported catalyst at 700 °C revealed the relative profiles of methane conversions increased as the %Fe loading was increased. Higher %Fe loadings decreased surface area of the catalyst. Iron catalyst supported with Al2O3 exhibited somewhat higher catalytic activity compared with MgO and TiO2 supported catalysts when above 35% Fe loading was used. CH4 conversion of 69% was obtained utilizing 60% Fe/Al2O3 catalyst. Alternatively, Fe/MgO catalysts gave the highest initial conversions when iron loading below 30% was employed. Indeed, catalysts with 15% Fe/MgO gave 63% conversion and good stability for 1 h time on stream. Inappropriateness of Fe/TiO2 catalysts in the catalytic methane decomposition was observed. 相似文献
80.
Functionalized nanoparticles based solid‐phase membrane micro‐tip extraction and high‐performance liquid chromatography analyses of vitamin B complex in human plasma
下载免费PDF全文
![点击此处可从《Journal of separation science》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Imran Ali Umma Kulsum Zeid A. AL‐Othman Abdulrahman Alwarthan Kishwar Saleem 《Journal of separation science》2016,39(14):2678-2688
Iron nanoparticles were prepared by a green method following functionalization using 1‐butyl‐3‐methylimidazolium bromide. 1‐Butyl‐3‐methylimidazole iron nanoparticles were characterized using FTIR spectroscopy, energy dispersive X‐ray fluorescence, X‐ray diffraction, scanning electron microscopy and transmission electron microscopy. The nanoparticles were used in solid‐phase membrane micro‐tip extraction to separate vitamin B complex from plasma before high‐performance liquid chromatography. The optimum conditions obtained were sorbent (15 mg), agitation time (30 min), pH (9.0), desorbing solvent [water (5 mL) + methanol (5 mL) + sodium hydroxide (0.1 N) + acetic acid (d = 1.05 kg/L, pH 5.5), desorbing volume (10 mL) and desorption time (30 min). The percentage recoveries of all the eight vitamin B complex were from 60 to 83%. A high‐performance liquid chromatography method was developed using a PhE column (250 × 4.6 mm, 5.0 μm) and water/acetonitrile (95:5, v/v; pH 4.0 with 0.1% formic acid) mobile phase. The flow rate was 1.0 mL/min with detection at 270 and 210 nm. The values of the capacity, separation and resolution factor were 0.57–39.47, 1.12–6.00 and 1.84–26.26, respectively. The developed sample preparation and chromatographic methods were fast, selective, inexpensive, economic and reproducible. The developed method can be applied for analyzing these drugs in biological and environmental matrices. 相似文献