Lukas Wittmann

8PUBLICATIONS
21CO-AUTHORS
Structure and dynamics of materialsBiomolecular modelling and designGroundwater quality processes and contaminated land assessmentStatistical mechanics, physical combinatorics and mathematical aspects of condensed matterMathematical aspects of general relativity
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Publications (8)

|Nov 29, 2025
Supramolecular Host-Guest Complexation Dynamics by Cost-Efficient Electronic Structure Methods.

Thomas Gasevic, Christoph Plett, Lukas Wittmann

|Nov 05, 2025
A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles.

Lukas Wittmann, Christian Erik Selzer, Stefan Grimme

|Oct 14, 2025
Quantum chemical calculations for predicting the partitioning of drug molecules in the environment.

Lukas Wittmann, Tunga Salthammer, Uwe Hohm

|Jul 24, 2025
Modified Opposite-Spin-Scaled Double-Hybrid Functionals.

Golokesh Santra, Markus Bursch, Lukas Wittmann

|Apr 24, 2025
Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii.

Lukas Wittmann, Miquel Garcia-Ratés, Christoph Riplinger

|Aug 02, 2024
Extension of the D3 and D4 London dispersion corrections to the full actinides series.

Lukas Wittmann, Igor Gordiy, Marvin Friede

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Frequent Collaborators

3 joint publications

Stefan Grimme

3 joint publications

Markus Bursch

1 joint publications

Fabian J Ertl

1 joint publications

Jakob Gleixner