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 
LibreCat: /record/44991
DOI: 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 
LibreCat: /record/21
DOI: 10.4208/cicp.OA-2018-0053
arXiv: 1703.02456

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 
LibreCat: /record/20
DOI: 10.1109/LES.2017.2760923
arXiv: 1703.02283

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 
LibreCat: /record/13209
DOI: 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 
LibreCat: /record/13210
DOI: 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 
LibreCat: /record/13405
DOI: 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 
LibreCat: /record/44989
DOI: 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 
LibreCat: /record/44986
DOI: 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 
LibreCat: /record/44988
DOI: 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 
LibreCat: /record/44990
DOI: 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 
LibreCat: /record/44987
DOI: 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 
LibreCat: /record/1590
DOI: 10.1145/3218176.3218231
arXiv: 1710.10899

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 
LibreCat: /record/13238
DOI: 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 
LibreCat: /record/13239
DOI: 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 
LibreCat: /record/13417
DOI: 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 
LibreCat: /record/44983
DOI: 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 
LibreCat: /record/44982
DOI: 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 
LibreCat: /record/44981
DOI: 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 
LibreCat: /record/44985
DOI: 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 
LibreCat: /record/45183
DOI: 10.3390/polym9090445