A group of researchers at the University of Marburg are addressing the challenge of designing functional materials by making use of computational chemistry. This study was undertaken at the High Performance Computing Center in Stuttgart, which is a national supercomputing center in the country and a part of the Gauss Centre for Supercomputing.
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As new methods associated with understanding and manipulating matter at its most basic stages are now readily available, more research is being conducted on in the discipline of material sciences. Most of this study is carried out in designing materials that can incorporate properties that have been useful for performing special functions. And a new way found out by most researchers by which certain types of functions can be achieved involves making use of computational chemistry. This new research is being conducted by Dr. Ralf Tonner at the University of Marburg along with his team of researchers.
Tonner and his team has modelled phenomena that happens at the atomic and subatomic scale to exactly understand how factors such as molecular structure, electronic properties, chemical bonding, and interactions among atoms affect a material’s behavior. The study was highlighted in a new publication in WIREs Computational Molecular Science through Tonner’s collaborator Lisa Pecher. This mention mainly includes the computational chemistry-based approaches by using high performance computing based processes. In this way interesting phenomena that can occur between organic molecules and surfaces are were revealed through the study. The team also demonstrated in a general manner how these interactions can be understood with respect to the molecular and solid state world. The knowledge they gained could be useful in designing patterned surfaces. And this is a key goal of scientists working on the next generation of more powerful and efficient semiconductors.