Brehm, M., Pulst, M., Kressler, J., &; Sebastiani, D. (2019). Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents. J. Phys. Chem. B, 123 (18), 3994–4003.https://doi.org/10.1021/acs.jpcb.8b12082 

Richters, D., Lass, M., Walther, A., Plessl, C., &; Kühne, T. (2019). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics, 25(2), 564–585.https://doi.org/10.4208/cicp.OA-2018-0053 

Lass, M., Kühne, T., &; Plessl, C. (2018). Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters, 10(2), 33–36.https://doi.org/10.1109/LES.2017.2760923 

Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., &; Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J. Phys. Chem. C, 122(37), 21202–21209.https://doi.org/10.1021/acs.jpcc.8b06709 

Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., &; Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials, 30(19), 6794–6800.https://doi.org/10.1021/acs.chemmater.8b02719 

Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., &; Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716.https://doi.org/10.1002/jcc.25641 

Cerajewski, U., Träger, J., Henkel, S., Roos, A. H., Brehm, M., &; Hinderberger, D. (2018). Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures. Phys. Chem. Chem. Phys., 20, 29591–29600.https://doi.org/10.1039/C8CP04912B 

Gehrke, S., von Domaros, M., Clark, R., Hollóczki, O., Brehm, M., Welton, T., Luzar, A., &; Kirchner, B. (2018). Structure and Lifetimes in Ionic Liquids and their Mixtures. Faraday Discuss., 206, 219–245.https://doi.org/10.1039/C7FD00166E 

Pylaeva, S., Brehm, M., &; Sebastiani, D. (2018). Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects. Sci. Rep., 8, 13626.https://doi.org/10.1038/s41598-018-31935-z 

Brehm, M., &; Thomas, M. (2018). An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data. J. Chem. Inf. Model., 58 (10), 2092–2107.https://doi.org/10.1021/acs.jcim.8b00501 

Brehm, M., &; Sebastiani, D. (2018). Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate. J. Chem. Phys., 148, 193802.https://doi.org/10.1063/1.5010342 

Lass, M., Mohr, S., Wiebeler, H., Kühne, T., &; Plessl, C. (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. Proc. Platform for Advanced Scientific Computing (PASC) Conference. Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland.https://doi.org/10.1145/3218176.3218231 

Lücke, A., Gerstmann, U., Kühne, T. D., &; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry, 38(26), 2276–2282.https://doi.org/10.1002/jcc.24878 

Azadi,https://doi.org/10.1063/1.4976836__Sam , &; Kühne, T. D. (2017). High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. The Journal of Chemical Physics, 146(8), 084503.https://doi.org/10.1063/1.4976836 

Lücke, A., Gerstmann, U., Kühne, T. D., &; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282.https://doi.org/10.1002/jcc.24878 

Brehm, M., Saddiq, G., Watermann, T., &; Sebastiani, D. (2017). Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers. J. Phys. Chem. B, 121 (35), 8311–8321.https://doi.org/10.1021/acs.jpcb.7b06520 

Brehm, M., &; Thomas, M. (2017). Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations. J. Phys. Chem. Lett., 8 (14), 3409–3414.https://doi.org/10.1021/acs.jpclett.7b01616 

Slawik, C., Rickmeyer, C., Brehm, M., Böhme, A., &; Schüürmann, G. (2017). Glutathione Adduct Patterns of Michael-Acceptor Carbonyls. Environ. Sci. Technol., 51 (7), 4018–4026.https://doi.org/10.1021/acs.est.6b04981 

Brehm, M., Kafka, A., Bamler, M., Kühne, R., Schüürmann, G., Sikk, L., Burk, J., Burk, P., Tamm, T., Tämm, K., Pokhrel, S., Mädler, L., Kahru, A., Aruoja, V., Sihtmäe, M., Scott-Fordsmand, J., Sorensen, P. B., Escorihuela, L., Roca, C. P.,https://doi.org/10.1007/978-3-319-47754-1_9__Rallo, R. (2017). An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The F MODERN Project. Adv. Exp. Med. Biol., 947, 257–301.https://doi.org/10.1007/978-3-319-47754-1_9 

Peschel, C., Brehm, M., &; Sebastiani, D. (2017). Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7). Polymers, 9(9), Article 445.https://doi.org/10.3390/polym9090445