Dr. Martin Bernhard Willeke

Innovedum Projekt (2016 – 2018)

Vorlesungskoordiniertes projektbasiertes Praktikum, wenn 1 und 1 mehr ist als 2 und Details dazu (Nominated project for the KITE Award 2020).

Research Projekts

My main research interests concern molecular dynamics in its broadest sense.

In any case a special attention is turned to the connection and the fruitful interplay between experiment and theory for the study of fundamental inter-molecular and intra-molecular dynamic processes.

One of my research interest is the inter-molecular dynamics in fluids. With classical MD simulations we investigate the mass ratio dependence of the self-diffusion coefficient D in pure atomic fluids and mixtures. A very recent project is the investigation of the so called dynamic isotope effect in molecular fluids and we introduce a generalized approach to estimate the influence of the translation-rotation coupling on the corresponding self-diffusion coefficients.

My second research field deals with the derivation of the intra-molecular vibrational energy redistribution (IVR) dynamics after vibrational excitation in a molecule by a combined approach of  high resolution spectroscopy and ab initio calculations. We have established in the last years new coupling mechanisms across bonds, which are important for the IVR process for e.g. Methanol and its isotopomers, HCOOH, CHClF₂ and CF₃CHFI and so on.

The third research area concerns the even more fundamental process of stereomutation tunneling dynamics e.g. in helical chiral H₂O₂ like molecules. We have shown that parity violation mediated by the weak interaction influences or even dominated this dynamics in some molecules, such as Cl₂O₂, Cl₂S₂, H₂Se₂ or H₂Te₂. Such molecules are potential candidates for the first experimental determination of molecular parity violation, which would allow for an alternative approach (instead of particle accelerator experiments) for the determination of parameters of the standard model of high energy physics and is also a stringent test of the parity violating Hamiltonian used. We have done corresponding  investigations also  for molecules which are chiral only by isotopic substitution.

For an overview of the last two fields see e.g. our paper in Annual Review of  Physical Chemistry.

Publications

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Research Collection