Computational Chemistry for Advanced Functionalization of Inorganic Surfaces

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Image: University of Marburg

By applying approaches based on computational chemistry, researchers at the University of Marburg are addressing the challenge of designing functional materials in a novel way. Using computing resources at the High-Performance Computing Center Stuttgart, the scientists under leadership of Dr. Ralf Tonner model phenomena that happen at the atomic and subatomic scale to understand how factors such as molecular structure, electronic properties, chemical bonding, and interactions among atoms affect a material's behaviour.

Read the complete user research report at the Gauss Centre for Supercomputing.

Principal Investigator

Ralf Tonner

Computational Materials Chemistry, Philipps-Universität Marburg