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901.
We describe a hierarchy of approximations (MP2[x]) that allow one to estimate second-order M?ller-Plesset (MP2) energies in a large basis set from small-basis calculations. The most cost-effective approximation, MP2[K], is significantly cheaper than full MP2 but numerical tests on small atoms and molecules indicate that it is nonetheless accurate. We conclude that MP2[K] is an attractive level of theory for large systems. 相似文献
902.
The kinetics of one-step solid-state reaction of Li(4)Ti(5)O(12)/C in a dynamic nitrogen atmosphere was first studied by means of thermogravimetric-differential thermal analysis technique at five different heating rates. According to the double equal-double steps method, the Li(4)Ti(5)O(12)/C solid-state reaction mechanism could be properly described as the Jander equation, which was a three-dimensional diffusion with spherical symmetry, and the reaction mechanism functions were listed as follows: f(α) = (3)/(2)(1 - α)(2/3)[1 - (1 - α)(1/3)](-1), G(α) = [1 - (1 - α)(1/3)](2). In FWO method, average activation energy, frequency factor, and reaction order were 284.40 kJ mol(-1), 2.51 × 10(18) min(-1), and 1.01, respectively. However, the corresponding values in FRL method were 271.70 kJ mol(-1), 1.00 × 10(17) min(-1), and 0.96, respectively. Moreover, the values of enthalpy of activation, Gibbs free energy of activation, and entropy of activation at the peak temperature were 272.06 kJ mol(-1), 240.16 kJ mol(-1), and 44.24 J mol(-1) K(-1), respectively. 相似文献
903.
Hu B Meng M Fossey JS Mo W Hu X Deng WP 《Chemical communications (Cambridge, England)》2011,47(38):10632-10634
Planar chiral nucleophilic catalyst Fc-PIP was employed in the kinetic resolution of bulky (hetero)arylalkyl carbinols delivering unreacted alcohols with extremely high enantiomeric excess (>99.0% ees) in ideal conversions ranging from 50.4-56.7%. 相似文献
904.
Chen J Li C Eda G Zhang Y Lei W Chhowalla M Milne WI Deng WQ 《Chemical communications (Cambridge, England)》2011,47(21):6084-6086
We demonstrate a novel architecture of solar cell by incorporating graphene thin film in a quantum dot sensitized solar cell. Quantum dot sensitized nanorods with a graphene layer exhibited a 54.7% improvement comparing a quantum dot sensitized ZnO nanorods without graphene layer. A fill factor as high as ~62% was also obtained. 相似文献
905.
Deng S Sriwichai S Taranekar P Krueger G Mays JW Advincula RC 《Chemical communications (Cambridge, England)》2011,47(31):8805-8807
A series of thiophene dendrons and dendrimers with peripheral functional groups were designed and synthesized. Two methodologies using thiophene dendrons and dendrons as synthetic building blocks, namely, (1) periphery functionalization; (2) a combination of focal and periphery functionalization have been demonstrated. 相似文献
906.
Liu J Yang K Deng Q Li Q Zhang L Liang Z Zhang Y 《Chemical communications (Cambridge, England)》2011,47(13):3969-3971
A new approach, combining metal-coordination with molecular imprinting technology, was developed to prepare protein-affinity materials, which showed higher specific recognition ability towards the target protein than those prepared using either metal-coordination or molecular imprinting technology. 相似文献
907.
Ren J Shen S Pang Z Lu X Deng C Jiang X 《Chemical communications (Cambridge, England)》2011,47(42):11692-11694
Superparamagnetic Fe(3)O(4) nanoparticles with positive surface ξ-potential were synthesized via a solvothermal route. After Fe(3)O(4) was mixed with HAuCl(4) and NaBH(4), the reduced Au nanoparticles could be directly adsorbed onto the surface of Fe(3)O(4) nanoparticles. The as-synthesized nanocomposites were successfully applied to photothermal destruction of cancer cells. 相似文献
908.
Deng Y Zhang Q Tang S Zhang L Deng S Shi Z Chen G 《Chemical communications (Cambridge, England)》2011,47(24):6828-6830
ZnFe(2)O(4)/C hollow spheres have been synthesized via a facile solvothermal route using low cost raw materials. The resulting composite showed a very high specific capacity of 841 mAh g(-1) after 30 cycles and good rate capability. 相似文献
909.
Significant reduction of harmful compounds in tobacco smoke by the use of titanate nanosheets and nanotubes 总被引:2,自引:0,他引:2
Deng Q Huang C Xie W Zhang J Zhao Y Hong Z Pang A Wei M 《Chemical communications (Cambridge, England)》2011,47(21):6153-6155
Titanate nanosheets and nanotubes have first been introduced into cigarette filter, a great range of harmful compounds including tar, nicotine, ammonia, hydrogen cyanide, selected carbonyls and phenolic compounds can be reduced efficiently. 相似文献
910.
Multi-wall carbon nanotubes and polyaniline composites were synthesized via a simple hydrothermal reaction, and the as-made composites were successfully applied in the analysis of small molecular-weight metabolites as a novel matrix by matrix assisted laser desorption/ionization mass spectrometry. 相似文献