New research paper and conference talk (Dr. Kirschner )

On November 9th, Dr. Karl Kirschner, Prof. Dirk Reith and Prof. Wolfgang Heiden had a research paper accepted for publication entitled "Relative electronic and free energies of octane's unique conformations." This was published as part of Special Issue for Johann Fischer in Molecular Physics. It has now been published online. In this article the team of researchers present their quantum mechanics investigation of the relative energies and structures of 96 unique minima of the octane molecule. The paper also states for the first time the relative Gibbs free energy for each minima, and it is predicted which conformations will be significantly populated at room temperature and temperatures that represent car and jet airplane combustion.

From November 13th to 18th, Dr. Kirschner attended the American Institute of Chemical Engineers' conference in San Francisco, USA. His talk "Automated Molecular Modeling via Optimization of Force-Field Parameters" was coauthored by Andreas Kraemer, Marco Huelsmann and Dirk Reith. This talk was given in the "Software Engineering in the Molecular Sciences" session. Karl Kirschner also contributed a poster entitled "Evaluating Force Fields using Wolf2Pack's Molecular Database" which was presented in the Computational Molecular Science and Engineering Form poster session.

 During the meeting Kirschner met with Rolland Faller and Adam Moule from the University of California, Davis, who are collaborators of the H-BRS team. He also met with Tom Goddard (University of California, San Francisco) and discussed forming a possible collaboration with HBRS's Institute of Visual Computing on how to visualize large molecular structures.