Development of realistic models for Double Metal Cyanide catalyst active sites

Importance of the embedding environment on the strain within small rings in siliceous materials

Novel structures and energy spectra of hydroxylated (SiO2)8-based clusters: Searching for the magic (SiO2)8O2H3? cluster

The prominent (SiO2)8O2H3? mass peak resulting from the laser ablation of hydroxylated silica, attributed to magic cluster formation, is investigated employing global optimization with a dedicated interatomic potential and density functional calculations. The low-energy spectra of cluster isomers are calculated for the closed shell clusters: ...

Columnar-to-disk structural transition in nanoscale (SiO2)N clusters

Molecular hydrogen confined within nanoporous framework materials: Comparison of density functional and classical force-field descriptions

Single-crystal organic field-effect transistors based on dibenzo-tetrathiafulvalene

We report on the fabrication and characterization of field-effect transistors based on single crystals of the organic semiconductor dibenzo-tetrathiafulvalene (DB-TTF). We demonstrate that it is possible to prepare very-good-quality DB-TTF crystals from solution. These devices show high field-effect mobilities typically in the range 0.1–1?cm2/V...

Effect of cation distribution on self-diffusion of molecular hydrogen in Na3Al3Si3O12 sodalite:?A molecular dynamics study

The diffusion of hydrogen in sodium aluminum sodalite (NaAlSi-SOD) is modeled using classical molecular dynamics, allowing for full flexibility of the host framework, in the temperature range 800–1200 K. From these simulations, the self-diffusion coefficient is determined as a function of temperature and the hydrogen uptake at low equilibrium...

Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite

In order to investigate the technical feasibility of crystalline porous silicates as hydrogen storage materials, the self-diffusion of molecular hydrogen in all-silica sodalite is modeled using large-scale classical molecular-dynamics simulations employing full lattice flexibility. In the temperature range of 700–1200 K, the diffusion...

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Fully Coordinated Silica Nanoclusters: (SiO2)N Molecular Rings