Lukas Wittmann

I'm a passionate theoretical scientist who finds joy in developing theories and algorithms that try to capture the complex physical nature of chemistry.

A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles

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Lukas Wittmann, Christian Erik Selzer, Stefan Grimme. A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles. Chemical Science. 2025; Chemical Science; vol. 16(48); pp. 22976-22995.