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Future Trends of Indoor SVOC Partitioning under Climate Change: Temperature-Dependent Partition Coefficients
Jiangyue Zhao, Tunga Salthammer, Erik Uhde, Lukas Wittmann, Alexandra Schieweck. Future Trends of Indoor SVOC Partitioning under Climate Change: Temperature-Dependent Continue reading »
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Critical Evaluation of Enthalpies of Formation and Phase Transitions of Amino Acids with a New Approach Based on Solution Calorimetry, Quantum Cluster Growth, COSMO-RS, and PC-SAFT
Dzmitry H. Zaitsau, Maximilian Trawny, Jonas F. Arndt, Lukas Wittmann, Christoph Held, Riko Siewert. Critical Evaluation of Enthalpies of Formation Continue reading »
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Supramolecular Host-Guest Complexation Dynamics by Cost-Efficient Electronic Structure Methods
Thomas Gasevic, Christoph Plett, Lukas Wittmann, Iago Neira, Carlos Peinador, Marcos D. Garcia, Andreas Hansen. Supramolecular Host-Guest Complexation Dynamics by Continue reading »
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Modified Opposite-Spin-Scaled Double-Hybrid Functionals
Golokesh Santra, Markus Bursch, Lukas Wittmann. Modified Opposite-Spin-Scaled Double-Hybrid Functionals. The Journal of Physical Chemistry A. 2025; The Journal of Continue reading »
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Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii
Lukas Wittmann, Miquel Garcia-Rates, Christoph Riplinger. Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Continue reading »
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A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles
Lukas Wittmann, Christian Erik Selzer, Stefan Grimme. A diverse and chemically relevant solvation model benchmark set with flexible molecules and Continue reading »
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Quantum chemical calculations for predicting the partitioning of drug molecules in the environment
Lukas Wittmann, Tunga Salthammer, Uwe Hohm. Quantum chemical calculations for predicting the partitioning of drug molecules in the environment. Environmental Continue reading »
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Extension of the D3 and D4 London dispersion corrections to the full actinides series
L. Wittmann, I. Gordiy, M. Friede, B. Helmich-Paris, S. Grimme, A. Hansen, and M. Bursch. Extension of the D3 and Continue reading »
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Characterization of Fluorescent Dyes Frequently Used for Bioimaging: Photophysics and Photocatalytical Reactions with Proteins
N. Archipowa, L. Wittmann, J. Köckenberger, F. J. Ertl, J. Gleixner, M. Keller, M. R. Heinrich, R. J. Kutta, Characterization Continue reading »
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r²SCAN-Based Double-Hybrid Functionals
L. Wittmann, H. Neugebauer, S. Grimme, M. Bursch, Dispersion-Corrected r²SCAN Based Double-Hybrid Functionals. J. Chem. Phys. 2023, 159 (22), 224103. Continue reading »
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.