Dr. Jonas Amsler, M.Sc.

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    04/2019-03/2020: Member of the PhD committee and student's representative

Thermodynamic integration from harmonic approximation to fully interacting system yields anharmonic correction to adsorption free energy. JCTC
Thermodynamic integration from the harmonic approximation to the fully interacting system yields anharmonic correction.

Method Development for Computational Catalysis

Reaction energetics in (ab initio) computational catalysis are typically derived from local harmonic approximations of the potential energy surface. However, this Harmonic Approximation (HA) can become inaccurate for some systems (e.g. at elevated temperatures or for weakly interacting systems during adsorption processes). This project combines molecular dynamics simulation, coordinate transformations and thermodynamic integration to compute anharmonic corrections to the HA. [Amsler, J. et al., J. Chem. Theory Comput. 2021, acs.jctc.0c01022.]

Publications

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