Communication: A new approach to dual-basis second-order Møller-Plesset calculations

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.     

Kinetic analysis of one-step solid-state reaction for Li4Ti5O12/C

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.     

Optically pure bulky (hetero)arylalkyl carbinols via kinetic resolution

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%.     

Incorporation of graphene in quantum dot sensitized solar cells based on ZnO nanorods

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.     

Modular peripheral functionalization of thiophene dendrons and dendrimers

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.     

Preparation of a new type of affinity materials combining metal coordination with molecular imprinting

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.     

Facile synthesis of superparamagnetic Fe3O4@Au nanoparticles for photothermal destruction of cancer cells

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.     

One-pot synthesis of ZnFe2O4/C hollow spheres as superior anode materials for lithium ion batteries

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.     

Significant reduction of harmful compounds in tobacco smoke by the use of titanate nanosheets and nanotubes

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.     

Facile synthesis of water-soluble multi-wall carbon nanotubes and polyaniline composites and their application in detection of small metabolites by matrix assisted laser desorption/ionization mass spectrometry

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.