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Department of Chemistry
Dynamics of Condensed Matter (DCM)
Prof. Dr. Thomas D. Kühne
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Research

Chemical as well as physical processes are intrinsically associated with large length and time scales. Thus, an at least partially quantum mechanical description of such a many-body system is analytically only possible in very few exceptional cases. Instead, a statistical mechanical treatment with quantum mechanical methods that can be solved by modern high-performance computers is required. The main task is therefore to devise and implement novel numerical techniques, which are as efficient as possible and yet, at the same time, qualitatively reproduce the correct chemistry and physics of the original system. However, our main focus is not only the development and implementation of novel simulation methods, but also the investigation of scientifically relevant questions of Chemistry, Biophysics and Material Sciences. In particular, we are studying hydrogen-rich systems in condensed phases (liquids, solids and supramolecular systems). Specifically, my research group focuses on studying liquid water, the surface of water and water in confined geometries as well as on biologically relevant reactions in aqueous solutions and on the water surface. In addition, we address hydrogen-rich solids such as ice and metallic hydrogen at very high pressure.

We are currently focusing on the further development of the ring-polymer path-integral molecular dynamics method, and in particular on the simulation of vibrational spectroscopies such as IR, Raman and SFG spectroscopy. By applying the so-called ``ring contraction method'' it is possible to simulate exceedingly complex systems using classical force fields and yet taking into account the harmonic and anharmonic zero point energy, as well as quantum mechanical tunnelling effects at minimal additional computational cost. Very recently, we succeeded in transferring this idea to the second...

For us, the application of the simulation methods we develop to scientifically relevant questions of chemistry, physics, material sciences and biophysics is of uppermost importance. On the one hand as the definite demonstration of their utility in rationalizing and predicting new phenomena, but on the other hand also to inspire new methodological developments. In general, our current and future research projects are concerned with complex systems in condensed phases. In particular with liquid, liquid/solid, as well as solid state systems. While in the latter case covalent bonds specify the...

Head

Prof. Dr. Thomas Kühne

Technical Chemistry - Research Group Kühne

Arbeitskreisleiter

Thomas Kühne
Phone:
+49 5251 60-5726
Office:
NW 2.875
Web:

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