@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

@articleZimmer_Müller_Burkhardt_Schepper_Neuba_Steube_Dietrich_Flörke_Mangold_Gerhards_et al._2017, title=N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction, DOI=10.1002/ejic.201700064, journal=European Journal of Inorganic Chemistry, author=Zimmer, Peter and Müller, Patrick and Burkhardt, Lukas and Schepper, Rahel and Neuba, Adam and Steube, Jakob and Dietrich, Fabian and Flörke, Ulrich and Mangold, Stefan and Gerhards, Markus and et al., year=2017, pages=1504–1509 
LibreCat: /record/16319
DOI: 10.1002/ejic.201700064

@articleNaumov_Barkalov_Mirhosseini_Felser_A Medvedev_2016, title=Atomic and electronic structures evolution of the narrow band gap semiconductor ASe under high pressure, volume=28, DOI=10.1088/0953-8984/28/38/385801, number=38, journal=Journal of Physics: Condensed Matter, publisher=IOP Publishing, author=Naumov, P and Barkalov, O and Mirhosseini, Hossein and Felser, C and A Medvedev, S, year=2016, pages=385801 
LibreCat: /record/19842
DOI: 10.1088/0953-8984/28/38/385801

@articlePartovi-Azar_Berg_Sanna_Kühne_2016, title=Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory, volume=116, DOI=10.1002/qua.25150, number=15, journal=International Journal of Quantum Chemistry, author=Partovi-Azar, Pouya and Berg, Matthias and Sanna, Simone and Kühne, Thomas D., year=2016, pages=1160–1165 
LibreCat: /record/13240
DOI: 10.1002/qua.25150

@articleKöster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title=Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations, volume=37, DOI=10.1002/jcc.24398, number=19, journal=Journal of Computational Chemistry, author=Köster, Andreas and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and Vrabec, Jadran and Kühne, Thomas D., year=2016, pages=1828–1838 
LibreCat: /record/13241
DOI: 10.1002/jcc.24398

@articleJohn_Spura_Kühne_2016, title=Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics, volume=93, number=043305, journal=Phys. Rev. E, author=John, Christopher and Spura, Thomas and Kühne, Thomas D., year=2016 
LibreCat: /record/45766

@inproceedingsLass_Kühne_Plessl_2016, title=Using Approximate Computing in Scientific Codes, booktitle=Workshop on Approximate Computing (AC), author=Lass, Michael and Kühne, Thomas and Plessl, Christian, year=2016 
LibreCat: /record/25

@articleCooper_Wagner_Wondrousch_Sonntag_Sonnabend_Brehm_Schüürmann_Adrian_2015, title=Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling, volume=49 (10), DOI=10.1021/acs.est.5b00303, journal=Environ. Sci. Technol., author=Cooper, M. and Wagner, A. and Wondrousch, D. and Sonntag, F. and Sonnabend, A. and Brehm, Martin and Schüürmann, G. and Adrian, L., year=2015, pages=6018–6028 
LibreCat: /record/44980
DOI: 10.1021/acs.est.5b00303

@articleHollóczki_Macchiagodena_Weber_Thomas_Brehm_Stark_Russina_Triolo_Kirchner_2015, title=Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures, volume=16 (15), DOI=10.1002/cphc.201500473, journal=ChemPhysChem, author=Hollóczki, O. and Macchiagodena, M. and Weber, H. and Thomas, M. and Brehm, Martin and Stark, A. and Russina, O. and Triolo, A. and Kirchner, B., year=2015, pages=3325–3333 
LibreCat: /record/44977
DOI: 10.1002/cphc.201500473

@articleBrehm_Weber_Thomas_Hollóczki_Kirchner_2015, title=Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids, volume=16 (15), DOI=10.1002/cphc.201500471, journal=ChemPhysChem, author=Brehm, Martin and Weber, H. and Thomas, M. and Hollóczki, O. and Kirchner, B., year=2015, pages=3271–3277 
LibreCat: /record/44978
DOI: 10.1002/cphc.201500471

@articleThomas_Brehm_Kirchner_2015, title=Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra, volume=17, DOI=10.1039/C4CP05272B, journal=Phys. Chem. Chem. Phys., author=Thomas, M. and Brehm, Martin and Kirchner, B., year=2015, pages=3207–3213 
LibreCat: /record/44979
DOI: 10.1039/C4CP05272B