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Showing 1 to 2 of 2 for “"Ab-initio Molekulardynamik"”.
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Growth of Platinum Clusters in Solution and on Biopolymers: The Microscopic Mechanisms
… Die Untersuchung wird auf atomarer Skala durch ab-initio Molekulardynamik mit der Methode von Car und Parrinello durchgeführt. In einem klassischen, generell akzeptierten Mechanismus erfolgt die Aggregation von Pt-Atomen nur nach kompletter Reduktion der Pt(II)-Komplexen zum metallischen …
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First-principles simulations of the oxidation of methane and CO on platinum oxide surfaces and thin films
… reaction conditions. The thermodynamic stability of platinum oxide surfaces and thin films was studied, as well as their reactivities towards oxidation of carbon compounds by means of first-principles atomistic thermodynamics calculations and molecular dynamics simulations based on density …