OBJECTIVE To investigate the association of the dietary pattern with the presence of newly diagnosed glucose tolerance abnormalities among Chinese adults. RESEARCH DESIGN AND METHODS A total of 20,210 adults aged 45-69 years from the 2002 China National Nutrition and Health Survey were included. Information on dietary intake was collected using a validated food frequency questionnaire. Factor...

C-S bond cleavage in thiophene, benzothiophene and dibenzothiophene is achieved under biphasic conditions by the water-soluble cluster cation [H(4)Ru(4)(C(6)H(6))(4)](2+) which is converted into the disulfido cluster [H(2)S(2)Ru(4)(C(6)H(6))(4)](2+).

A computational approach to homogeneous nucleation is proposed based on Eulerian description of the gas phase expansion coupled with a Lagrangian approach to the cluster formation. A continuum, Euler/Navier-Stokes solver versatile advection code is used to model the gas transport, and a kinetic particle solver is developed in this work to simulate cluster nucleation and growth. Parameters in th...

Liquid droplets of water and argon surrounded by their vapor have been simulated by the molecular dynamics method. To explore the surface phenomena of clusters, each molecule is classified into 'liquid', 'surface', or 'vapor' with respect to the number of neighbor molecules. The contribution of a 'surface' molecule of the water cluster to the far infrared spectrum is almost the same as that of ...

Effective atom-atom potentials are developed for binary sulfuric acid-water clusters and applied in a Bennett Metropolis Monte Carlo calculation to determine free energy differences for small neighboring sized clusters of fixed composition at 298 K. The atom-atom pair potentials consist of Lennard-Jones short-range and Coulombic long-range terms and assume rigid SO4 with two unconstrained Hδ+ a...

In the quest for cheap and earth abundant but highly effective and energy efficient water splitting catalysts, manganese oxide represents one of the materials of choice. In the framework of a new hierarchical modeling strategy we employ free non-ligated manganese oxide clusters MnxOx+y(+) (x = 2-5, y = -1, 0, 1, 2) as simplified molecular models to probe the interaction of water with nano-scale...

The selective synthesis and in situ characterization of aqueous Al-containing clusters is a long-standing challenge. We report a newly developed integrated platform that combines (i) a selective, atom-economical, step-economical, scalable synthesis of Al-containing nanoclusters in water via precision electrolysis with strict pH control and (ii) an improved femtosecond stimulated Raman spectrosc...

We predict structures and energies of water clusters containing up to 100 waters with tight-binding density functional theory (DFTB). A per-hydrogen-bond energy correction is found to correct for systematic errors in the DFTB cluster energies. We compare the DFTB structures and energies to density functional theory (DFT) calculations and to the most accurate wave function theoretical (WFT) valu...

The structure of activated pig heart aconitase [citrate(isocitrate) hydro-lyase, EC 4.2.1.3] containing a [4Fe-4S] cluster has been refined at 2.5-A resolution to a crystallographic residual of 18.2%. Comparison of this structure to the recently determined 2.1-A resolution structure of the inactive enzyme containing a [3Fe-4S] cluster, by difference Fourier analysis, shows that upon activation ...

Infrared laser action spectroscopy is used to characterize divalent Mg, Ca, and Ba ions solvated by discrete numbers of water molecules in the gas phase. The spectra of the hexahydrated ions are very similar and indicate that all six water molecules directly solvate the metal ion. The spectra of the heptahydrated ions indicate the presence of populations of structures that have a water molecule...