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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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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 conformer ensembles. Chemical Science. 2025; Chemical Science; vol. 16(48); pp. 22976-22995. 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 »
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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 D4 London dispersion corrections to the full actinides series. Phys. Chem. Chem. Phys. 2024. Abstract Efficient dispersion corrections are an indispensable component of modern density functional theory, semi-empirical quantum mechanical, and even force field methods. In this work, we extend the well established D3 and D4 London dispersion corrections to the full actinides series, francium, and radium. To keep consistency with the existing versions, the original parameterization strategy of the D4 model was only slightly modified. This includes improved reference… 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 of Fluorescent Dyes Frequently Used for Bioimaging: Photophysics and Photocatalytical Reactions with Proteins. J. Phys. Chem. B 2023, 127 (44), 9532–9542. Abstract Derivatives of the rhodamine-based dye 5-TAMRA (5-carboxy-tetramethylrhodamine) and the indocarbocyanine-type Cy3B (cyclized derivative of the cyanine dye Cy3), both representing important fluorophores frequently used for the labeling of biomolecules (proteins, nucleic acids) and bioactive compounds, such as receptor ligands, were photophysically investigated in aqueous solution, i.e., in neat phosphate-buffered saline (PBS) and in PBS supplemented with 1 wt… 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. Abstract The regularized and restored semi-local meta-generalized gradient approximation (meta-GGA) exchange-correlation functional r²SCAN [J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208–8215 (2020)] is used to create adiabatic-connection-derived global double-hybrid functionals employing spin-opposite-scaled MP2. The 0-DH, CIDH, QIDH, and 0-2 type double-hybrid functionals are assessed as a starting point for further modification. Variants with 50% and 69% Hartree–Fock exchange (HFX) are empirically optimized (Pr²SCAN50 and Pr²SCAN69), and the effect… 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.