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The MARVEL Junior Seminars aim to intensify interactions between the MARVEL Junior scientists belonging to different research groups.
Each seminar consists of two presentations of 25 minutes each, allowing to present on a scientific question in depth, followed by time for discussion. The discussion is facilitated and timed by the chair.
MARVEL Junior Seminar Organizing Committee — Michele Kotiuga, Sara Fiore, Stefano Falletta, Kristians Cernevics, Max Veit and Patrick Mayor
Talk 1 — Finger prints based biasing for finding complex reaction pathways
Deb Sankar De, Marco Krummenacher, Bastian Schaefer, and Stefan Goedecker
Department of Physics, University of Basel
Determining the pathway of a reaction/transformation is of great importance in chemistry, physics and materials sciences. However, due to the indistinguishability of atoms, finding complex reaction and transformation pathways, containing a large number of intermediate states, is difficult within the existing methods at the density functional theory level.
We have resolved this issue by introducing a bias that is invariant under atomic index permutations and that can target a single well defined configuration as the final configuration of a chemical reaction or physical transformation. In this way we can overcome the index mapping problem. The forces arising from the bias, by construction, do not depend on the indexing of the atoms. We have thus reduced the combinatorial atomic indexing problem, that has an exponential scaling, to a global minimization problem on a biased PES involving an indexing invariant penalty function. The later problem can be solved easily in practice. The penalty function we propose is universal and can be applied to any reaction or transformation. Using this method we will explore the PES of different systems i.e. C60, Si20H20 etc.
Talk 2 — Tuneable luminescence from a biomolecule-inspired, single-species emitter of white light
Laboratory of Molecular Simulation (LSMO), EPFL, Sion
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