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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 Partition Coefficients. ACS ES&T Air. 2026; ACS ES&T Air; article acsestair.5c00399. 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 and Phase Transitions of Amino Acids with a New Approach Based on Solution Calorimetry, Quantum Cluster Growth, COSMO-RS, and PC-SAFT. Journal of Chemical & Engineering Data. 2026; Journal of Chemical & Engineering Data; vol. 71(2); pp. 321-335. 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 Cost-Efficient Electronic Structure Methods. Chemistry – A European Journal. 2025; Chemistry – A European Journal; article e02300. 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 Physical Chemistry A; vol. 129(31); pp. 7218-7228. 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 Non-Static Radii. Journal of Computational Chemistry. 2025; Journal of Computational Chemistry; vol. 46(11); article e70099. 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 Science: Processes & Impacts. 2025; Environmental Science: Processes & Impacts; vol. 27(11); pp. 3534-3550. 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.