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排序方式: 共有119条查询结果,搜索用时 31 毫秒
111.
French SA Catlow CR Oldman RJ Rogers SC Axon SA 《Chemical communications (Cambridge, England)》2002,(22):2706-2707
The recent interest in the catalytic properties of lanthanum perovskites for methane combustion and three way catalysis has led to considerable debate as to their structure and defect chemistry. We have investigated the doping of LaCoO3 with the tetravalent cerium cation using atomistic simulation techniques. We have compared three routes for cerium insertion and identified the favoured doping mechanism, which explain experimental observations relating to the effect of cerium on catalytic activity. 相似文献
112.
Combined in situ X-ray absorption spectroscopy measurements and quantum mechanical calculations yield a quantitative three-dimensional structure of the tetrahedrally coordinated Mn(III) active sites in MnAlPO catalysts. 相似文献
113.
Xingfan Zhang Dr. Taifeng Liu Dr. Lei Zhu Dr. Jingcheng Guan Dr. You Lu Prof. Thomas W. Keal Dr. John Buckeridge Prof. C. Richard A. Catlow Dr. Alexey A. Sokol 《Angewandte Chemie (International ed. in English)》2023,62(40):e202308411
Determining the absolute band edge positions in solid materials is crucial for optimising their performance in wide-ranging applications including photocatalysis and electronic devices. However, obtaining absolute energies is challenging, as seen in CeO2, where experimental measurements show substantial discrepancies in the ionisation potential (IP). Here, we have combined several theoretical approaches, from classical electrostatics to quantum mechanics, to elucidate the bulk and surface contributions to the IP of metal oxides. We have determined a theoretical bulk contribution to the IP of stoichiometric CeO2 of only 5.38 eV, while surface orientation results in intrinsic IP variations ranging from 4.2 eV to 8.2 eV. Highly tuneable IPs were also found in TiO2, ZrO2, and HfO2, in which surface polarisation plays a pivotal role in long-range energy level shifting. Our analysis, in addition to rationalising the observed range of experimental results, provides a firm basis for future interpretations of experimental and computational studies of oxide band structures. 相似文献
114.
Catlow CR French SA Sokol AA Al-Sunaidi AA Woodley SM 《Journal of computational chemistry》2008,29(13):2234-2249
Computational techniques have been applied to study a broad range of chemical and physical properties of zinc oxide. Both interatomic-potential and density functional theory methods are used to investigate structural, thermodynamic, surface, and defect properties. We survey the structures and energies of nano-particulate zinc oxide. 相似文献
115.
The relative strength of water-water, water-silicate and silicate-silicate interactions are studied, in order to explain the low solubility of the monomer (Si(OH)(4)), and determine the degree of dispersion of silicate clusters in solution during the hydrothermal synthesis of zeolites. We will show how the hydrogen bond interactions between water and monomeric silicate species are similar to that in pure water, whilst monomer-monomer interactions are stronger. However, when larger silicate species are also considered we find the relative hydrogen-bonding strength to follow: water-water < silicate-water < silicate-silicate. The effects of pH are also considered. The implications of the relative strength of these interactions on the formation of larger silicate species, leading to zeolite pre-nucleation, are discussed. 相似文献
116.
117.
Dr. Pankaj Sharma Dr. Monika Sharma Dr. Malcolm Dearg Dr. Martin Wilding Dr. Thomas J. A. Slater Prof. C. Richard A. Catlow 《Angewandte Chemie (International ed. in English)》2023,62(20):e202301239
Despite extensive efforts to develop high-performance H2 evolution catalysts, this remains a major challenge. Here, we demonstrate the use of Cd/Pt precursor solutions for significant photocatalytic H2 production (154.7 mmol g−1 h−1), removing the need for a pre-synthesized photocatalyst. In addition, we also report simultaneous in situ synthesis of Pt single-atoms anchored CdS nanoparticles (PtSA-CdSIS) during photoirradiation. The highly dispersed in situ incorporation of extensive Pt single atoms on CdSIS enables the enhancement of active sites and suppresses charge recombination, which results in exceptionally high solar-to-hydrogen conversion efficiency of ≈1 % and an apparent quantum yield of over 91 % (365 nm) for H2 production. Our work not only provides a promising strategy for maximising H2 production efficiency but also provides a green process for H2 production and the synthesis of highly photoactive PtSA-CdSIS nanoparticles. 相似文献
118.
John Buckeridge Keith T. Butler C. Richard A. Catlow Andrew J. Logsdail David O. Scanlon Stephen A. Shevlin Scott M. Woodley Alexey A. Sokol Aron Walsh 《ChemInform》2015,46(31):no-no
A multiscale quantum‐chemical approach is used for examining the electronic structure of eight known TiO2 polymorphs and aligning their ionization potential and electron affinity relative to an absolute energy reference. 相似文献
119.
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option. 相似文献