Titlebook: High Performance Computing in Science and Engineering ′16; Transactions of the Wolfgang E. Nagel,Dietmar H. Kr?ner,Michael M. Res Conferen

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beta-cells

Mechanochemistry of Ring-Opening Reactions: From Cyclopropane in the Gas Phase to Thiotic Acid on Goc surface and subject to solvation. Functionalized gold nanoparticles show increasing potential in real-life applications. In these situations, they are exposed to different chemical environments and to mechanical tension due to contact and friction with other molecules. We have used accelerated ab

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Growth, Structural and Electronic Properties of Functional Semiconductors Studied by First Principlere performed. The thermodynamics of hydrogen coverage on Si(001) was investigated as important chemical growth processes depend on surface structure and govern the structural quality of the materials deposited. Exemplarily, the influence of strain and chemical effects on the band gaps was studied by

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Submonolayer Rare Earth Silicide Thin Films on the Si(111) Surfacend ab initio thermodynamics. The most stable silicide thin film consists of alternating Si Seiwatz and honeycomb chains aligned along the [1. 0] direction, with rare earth atoms in between. This thermodynamically favored model is characterized by a minor band gap reduction compared to bulk Si and ex

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Computational Analysis of Li Diffusion in NZP-Type Materials by Atomistic Simulation and Compositionrk focuses on the vacancy-mediated diffusion of Li ions through solid compounds with NZP crystal structures [e.g. LiTi.(PO.). (LTP); NZP stands for NaZr.(PO.).], which is a promising class of materials for the application as SSEs. Since this crystal structure is known to be stable for many combinati

PHAG

Molecular Dynamics Simulations of Silicon: The Influence of Electron-Temperature Dependent Interacti molecular dynamics simulations to study laser ablation in semiconductors where charge carriers are created by the absorption of the laser light. The model is improved by extending the static modified Tersoff potential to a dynamical interaction which depends on the electron temperature of the mater

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