Computational chemistry supports research on new semiconductor technologies | 11/20/2018 | Staff
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As new methods have become available for understanding and manipulating matter at its most fundamental levels, researchers working in the interdisciplinary field of materials science have been increasingly successful in synthesizing new kinds of materials. Often the goal of researchers in the field is to design materials that incorporate properties that can be useful for performing specific functions. Such materials can, for example, be more chemically stable or resistant to physical breakage, have advantageous electromagnetic characteristics, or react in predictable ways to specific environmental conditions.

Dr. Ralf Tonner and his research group at the University of Marburg are addressing the challenge of designing functional materials in an unusual way—by applying approaches based on computational chemistry. Using computing resources at the High-Performance Computing Center Stuttgart (HLRS), one of three German national supercomputing centers that make up the Gauss Centre for Supercomputing, Tonner models 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 behavior.

Example - Molecule - Adsorbs - Surface - Tonner

"When you study how, for example, a molecule adsorbs on a surface," Tonner explains, "other scientists will often describe that phenomenon with methods from physics, solid state theory, or band structures. We think it can also be very helpful to ask, how would a chemist look at what's happening here?" From this perspective, Tonner is interested in exploring whether understanding chemical reactions—how atoms bond together into molecules and react when brought into contact with one another—can offer new and useful insights.

In a new publication in WIREs Computational Molecular Science, Tonner and his collaborator Lisa Pecher highlight the ability of computational chemistry approaches using high-performance computing to reveal interesting phenomena that occur between organic molecules and surfaces. They also demonstrate more generally how these interactions can be understood with respect to the...
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