@articleBrehm_Pulst_Kressler_Sebastiani_2019, title=Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents, volume=123 (18), DOI=10.1021/acs.jpcb.8b12082, journal=J. Phys. Chem. B, author=Brehm, Martin and Pulst, M. and Kressler, J. and Sebastiani, D., year=2019, pages=3994–4003 
LibreCat: /record/44991
DOI: 10.1021/acs.jpcb.8b12082

@articleRichters_Lass_Walther_Plessl_Kühne_2019, title=A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices, volume=25, DOI=10.4208/cicp.OA-2018-0053, number=2, journal=Communications in Computational Physics, publisher=Global Science Press, author=Richters, Dorothee and Lass, Michael and Walther, Andrea and Plessl, Christian and Kühne, Thomas, year=2019, pages=564–585 
LibreCat: /record/21
DOI: 10.4208/cicp.OA-2018-0053
arXiv: 1703.02456

@articleLass_Kühne_Plessl_2018, title=Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots, volume=10, DOI=10.1109/LES.2017.2760923, number=2, journal=Embedded Systems Letters, publisher=IEEE, author=Lass, Michael and Kühne, Thomas and Plessl, Christian, year=2018, pages=33–36 
LibreCat: /record/20
DOI: 10.1109/LES.2017.2760923
arXiv: 1703.02283

@articleSahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title=Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water, volume=122, DOI=10.1021/acs.jpcc.8b06709, number=37, journal=J. Phys. Chem. C, author=Sahoo, Sudhir and Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein, year=2018, pages=21202–21209 
LibreCat: /record/13209
DOI: 10.1021/acs.jpcc.8b06709

@articleKormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018, title=Database screening of ternary chalcogenides for p-type transparent conductors, volume=30, DOI=10.1021/acs.chemmater.8b02719, number=19, journal=Chemistry of Materials, publisher=American Chemical Society, author=Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein, year=2018, pages=6794–6800 
LibreCat: /record/13210
DOI: 10.1021/acs.chemmater.8b02719

@articleMüller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title=Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes, DOI=10.1002/jcc.25641, journal=Journal of Computational Chemistry, author=Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D., year=2018, pages=712–716 
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

@articleCerajewski_Träger_Henkel_Roos_Brehm_Hinderberger_2018, title=Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures, volume=20, DOI=10.1039/C8CP04912B, journal=Phys. Chem. Chem. Phys., author=Cerajewski, U. and Träger, J. and Henkel, S. and Roos, A. H. and Brehm, Martin and Hinderberger, D., year=2018, pages=29591–29600 
LibreCat: /record/44989
DOI: 10.1039/C8CP04912B

@articleGehrke_von Domaros_Clark_Hollóczki_Brehm_Welton_Luzar_Kirchner_2018, title=Structure and Lifetimes in Ionic Liquids and their Mixtures, volume=206, DOI=10.1039/C7FD00166E, journal=Faraday Discuss., author=Gehrke, S. and von Domaros, M. and Clark, R. and Hollóczki, O. and Brehm, Martin and Welton, T. and Luzar, A. and Kirchner, B., year=2018, pages=219–245 
LibreCat: /record/44986
DOI: 10.1039/C7FD00166E

@articlePylaeva_Brehm_Sebastiani_2018, title=Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects, volume=8, DOI=10.1038/s41598-018-31935-z, journal=Sci. Rep., author=Pylaeva, S. and Brehm, Martin and Sebastiani, D., year=2018, pages=13626 
LibreCat: /record/44988
DOI: 10.1038/s41598-018-31935-z

@articleBrehm_Thomas_2018, title=An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data, volume=58 (10), DOI=10.1021/acs.jcim.8b00501, journal=J. Chem. Inf. Model., author=Brehm, Martin and Thomas, M., year=2018, pages=2092–2107 
LibreCat: /record/44990
DOI: 10.1021/acs.jcim.8b00501

@articleBrehm_Sebastiani_2018, title=Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate, volume=148, DOI=10.1063/1.5010342, journal=J. Chem. Phys., author=Brehm, Martin and Sebastiani, D., year=2018, pages=193802 
LibreCat: /record/44987
DOI: 10.1063/1.5010342

@inproceedingsLass_Mohr_Wiebeler_Kühne_Plessl_2018, place=New York, NY, USA, title=A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices, DOI=10.1145/3218176.3218231, booktitle=Proc. Platform for Advanced Scientific Computing (PASC) Conference, publisher=ACM, author=Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian, year=2018 
LibreCat: /record/1590
DOI: 10.1145/3218176.3218231
arXiv: 1710.10899

@articleLücke_Gerstmann_Kühne_Schmidt_2017, title=Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition, volume=38, DOI=10.1002/jcc.24878, number=26, journal=Journal of Computational Chemistry, author=Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G., year=2017, pages=2276–2282 
LibreCat: /record/13238
DOI: 10.1002/jcc.24878

@articleAzadi_Kühne_2017, title=High-pressure hydrogen sulfide by diffusion quantum Monte Carlo, volume=146, DOI=10.1063/1.4976836, number=8, journal=The Journal of Chemical Physics, author=Azadi,10.1063/1.4976836__Sam10.1063/1.4976836__and Kühne, Thomas D., year=2017, pages=084503 
LibreCat: /record/13239
DOI: 10.1063/1.4976836

@articleLücke_Gerstmann_Kühne_Schmidt_2017, title=Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition, DOI=10.1002/jcc.24878, journal=Journal of Computational Chemistry, author=Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero, year=2017, pages=2276–2282 
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

@articleBrehm_Saddiq_Watermann_Sebastiani_2017, title=Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers, volume=121 (35), DOI=10.1021/acs.jpcb.7b06520, journal=J. Phys. Chem. B, author=Brehm, Martin and Saddiq, G. and Watermann, T. and Sebastiani, D., year=2017, pages=8311–8321 
LibreCat: /record/44983
DOI: 10.1021/acs.jpcb.7b06520

@articleBrehm_Thomas_2017, title=Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations, volume=8 (14), DOI=10.1021/acs.jpclett.7b01616, journal=J. Phys. Chem. Lett., author=Brehm, Martin and Thomas, M., year=2017, pages=3409–3414 
LibreCat: /record/44982
DOI: 10.1021/acs.jpclett.7b01616

@articleSlawik_Rickmeyer_Brehm_Böhme_Schüürmann_2017, title=Glutathione Adduct Patterns of Michael-Acceptor Carbonyls, volume=51 (7), DOI=10.1021/acs.est.6b04981, journal=Environ. Sci. Technol., author=Slawik, C. and Rickmeyer, C. and Brehm, Martin and Böhme, A. and Schüürmann, G., year=2017, pages=4018–4026 
LibreCat: /record/44981
DOI: 10.1021/acs.est.6b04981

@articleBrehm_Kafka_Bamler_Kühne_Schüürmann_Sikk_Burk_Burk_Tamm_Tämm_et al._2017, title=An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The F MODERN Project., volume=947, DOI=10.1007/978-3-319-47754-1_9, journal=Adv. Exp. Med. Biol., author=Brehm, Martin and Kafka, A. and Bamler, M. and Kühne, R. and Schüürmann, G. and Sikk, L. and Burk, J. and Burk, P. and Tamm, T. and Tämm, K. and et al., year=2017, pages=257–301 
LibreCat: /record/44985
DOI: 10.1007/978-3-319-47754-1_9

@articlePeschel_Brehm_Sebastiani_2017, title=Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7), volume=9, DOI=10.3390/polym9090445, number=9445, journal=Polymers, publisher=MDPI AG, author=Peschel, Christopher and Brehm, Martin and Sebastiani, Daniel, year=2017 
LibreCat: /record/45183
DOI: 10.3390/polym9090445