Jun Zeng

Rui-Qin Zhang

Herbert Treutlein

Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems. The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided. Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries.

Quantum Simulations of Materials and Biological Systems

Hai-Peng Li

In this Brief, authors introduce the advance in theoretical and experimental techniques for determining the thermal conductivity in nanomaterials, and focus on review of their recent theoretical studies on the thermal properties of silicon–based nanomaterials, such as zero–dimensional silicon nanoclusters, one–dimensional silicon nanowires, and graphenelike two–dimensional silicene. The specific subject matters covered include: size effect of thermal stability and phonon thermal transport in spherical silicon nanoclusters, surface effects of phonon thermal transport in silicon nanowires, and defects effects of phonon thermal transport in silicene. The results obtained are supplemented by numerical calculations, presented as tables and figures. The potential applications of these findings in nanoelectrics and thermoelectric energy conversion are also discussed. In this regard, this Brief represents an authoritative, systematic, and detailed description of the current status of phonon thermal transport in silicon–based nanomaterials. This Brief should be a highly valuable reference for young scientists and postgraduate students active in the fields of nanoscale thermal transport and silicon-based nanomaterials.

Rui-Qin Zhang

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