M. Brehm, M. Pulst, J. Kressler, and D. Sebastiani, “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents,”10.1021/acs.jpcb.8b12082__J. Phys. Chem. B, vol. 123 (18), pp. 3994–4003, 2019, doi:10.1021/acs.jpcb.8b12082 .
LibreCat: /record/44991
DOI: 10.1021/acs.jpcb.8b12082

D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,”10.4208/cicp.OA-2018-0053__Communications in Computational Physics, vol. 25, no. 2, pp. 564–585, 2019, doi:10.4208/cicp.OA-2018-0053 .
LibreCat: /record/21
DOI: 10.4208/cicp.OA-2018-0053
arXiv: 1703.02456

M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots,” Embedded Systems Letters, vol. 10, no. 2, pp. 33–36, 2018.
LibreCat: /record/20
DOI: 10.1109/LES.2017.2760923
arXiv: 1703.02283

S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water,”10.1021/acs.jpcc.8b06709__J. Phys. Chem. C, vol. 122, no. 37, pp. 21202–21209, 2018, doi:10.1021/acs.jpcc.8b06709 .
LibreCat: /record/13209
DOI: 10.1021/acs.jpcc.8b06709

R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,”10.1021/acs.chemmater.8b02719__Chemistry of Materials, vol. 30, no. 19, pp. 6794–6800, 2018, doi:10.1021/acs.chemmater.8b02719 .
LibreCat: /record/13210
DOI: 10.1021/acs.chemmater.8b02719

P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,”10.1002/jcc.25641__Journal of Computational Chemistry, pp. 712–716, 2018, doi:10.1002/jcc.25641 .
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, and D. Hinderberger, “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures,”10.1039/C8CP04912B__Phys. Chem. Chem. Phys., vol. 20, pp. 29591–29600, 2018, doi:10.1039/C8CP04912B .
LibreCat: /record/44989
DOI: 10.1039/C8CP04912B

S. Gehrke et al., “Structure and Lifetimes in Ionic Liquids and their Mixtures,”10.1039/C7FD00166E__Faraday Discuss., vol. 206, pp. 219–245, 2018, doi:10.1039/C7FD00166E .
LibreCat: /record/44986
DOI: 10.1039/C7FD00166E

S. Pylaeva, M. Brehm, and D. Sebastiani, “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects,”10.1038/s41598-018-31935-z__Sci. Rep., vol. 8, p. 13626, 2018, doi:10.1038/s41598-018-31935-z .
LibreCat: /record/44988
DOI: 10.1038/s41598-018-31935-z

M. Brehm and M. Thomas, “An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data,”10.1021/acs.jcim.8b00501__J. Chem. Inf. Model., vol. 58 (10), pp. 2092–2107, 2018, doi:10.1021/acs.jcim.8b00501 .
LibreCat: /record/44990
DOI: 10.1021/acs.jcim.8b00501

M. Brehm and D. Sebastiani, “Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate,”10.1063/1.5010342__J. Chem. Phys., vol. 148, p. 193802, 2018, doi:10.1063/1.5010342 .
LibreCat: /record/44987
DOI: 10.1063/1.5010342

M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices,”10.1145/3218176.3218231__presented at the Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland, 2018, doi:10.1145/3218176.3218231 .
LibreCat: /record/1590
DOI: 10.1145/3218176.3218231
arXiv: 1710.10899

A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition,” Journal of Computational Chemistry, vol. 38, no. 26, pp. 2276–2282, 2017.
LibreCat: /record/13238
DOI: 10.1002/jcc.24878

Sam  Azadi and T. D. Kühne, “High-pressure hydrogen sulfide by diffusion quantum Monte Carlo,” The Journal of Chemical Physics, vol. 146, no. 8, p. 084503, 2017.
LibreCat: /record/13239
DOI: 10.1063/1.4976836

A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017.
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

M. Brehm, G. Saddiq, T. Watermann, and D. Sebastiani, “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers,”10.1021/acs.jpcb.7b06520__J. Phys. Chem. B, vol. 121 (35), pp. 8311–8321, 2017, doi:10.1021/acs.jpcb.7b06520 .
LibreCat: /record/44983
DOI: 10.1021/acs.jpcb.7b06520

M. Brehm and M. Thomas, “Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations,”10.1021/acs.jpclett.7b01616__J. Phys. Chem. Lett., vol. 8 (14), pp. 3409–3414, 2017, doi:10.1021/acs.jpclett.7b01616 .
LibreCat: /record/44982
DOI: 10.1021/acs.jpclett.7b01616

C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, and G. Schüürmann, “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls,”10.1021/acs.est.6b04981__Environ. Sci. Technol., vol. 51 (7), pp. 4018–4026, 2017, doi:10.1021/acs.est.6b04981 .
LibreCat: /record/44981
DOI: 10.1021/acs.est.6b04981

M. Brehm et al., “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The F MODERN Project.,”10.1007/978-3-319-47754-1_9__Adv. Exp. Med. Biol., vol. 947, pp. 257–301, 2017, doi:10.1007/978-3-319-47754-1_9 .
LibreCat: /record/44985
DOI: 10.1007/978-3-319-47754-1_9

C. Peschel, M. Brehm, and D. Sebastiani, “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7),”10.3390/polym9090445__Polymers, vol. 9, no. 9, Art. no. 445, 2017, doi:10.3390/polym9090445 .
LibreCat: /record/45183
DOI: 10.3390/polym9090445