Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
144 Publications
2019 | Journal Article | LibreCat-ID: 44991
M. Brehm, M. Pulst, J. Kressler, and D. Sebastiani, “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents,” J. Phys. Chem. B, vol. 123 (18), pp. 3994–4003, 2019, doi: 10.1021/acs.jpcb.8b12082.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 21
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,” Communications in Computational Physics, vol. 25, no. 2, pp. 564–585, 2019, doi: 10.4208/cicp.OA-2018-0053.
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 13209
S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water,” J. Phys. Chem. C, vol. 122, no. 37, pp. 21202–21209, 2018, doi: 10.1021/acs.jpcc.8b06709.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13210
R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,” Chemistry of Materials, vol. 30, no. 19, pp. 6794–6800, 2018, doi: 10.1021/acs.chemmater.8b02719.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13405
P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44989
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,” Phys. Chem. Chem. Phys., vol. 20, pp. 29591–29600, 2018, doi: 10.1039/C8CP04912B.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44986
S. Gehrke et al., “Structure and Lifetimes in Ionic Liquids and their Mixtures,” Faraday Discuss., vol. 206, pp. 219–245, 2018, doi: 10.1039/C7FD00166E.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44988
S. Pylaeva, M. Brehm, and D. Sebastiani, “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects,” Sci. Rep., vol. 8, p. 13626, 2018, doi: 10.1038/s41598-018-31935-z.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44990
M. Brehm and M. Thomas, “An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data,” J. Chem. Inf. Model., vol. 58 (10), pp. 2092–2107, 2018, doi: 10.1021/acs.jcim.8b00501.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 44987
M. Brehm and D. Sebastiani, “Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate,” J. Chem. Phys., vol. 148, p. 193802, 2018, doi: 10.1063/1.5010342.
LibreCat
| DOI
2018 | Conference Paper | LibreCat-ID: 1590
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,” presented at the Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland, 2018, doi: 10.1145/3218176.3218231.
LibreCat
| DOI
| arXiv
2017 | Journal Article | LibreCat-ID: 13238
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
| DOI
2017 | Journal Article | LibreCat-ID: 44983
M. Brehm, G. Saddiq, T. Watermann, and D. Sebastiani, “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers,” J. Phys. Chem. B, vol. 121 (35), pp. 8311–8321, 2017, doi: 10.1021/acs.jpcb.7b06520.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44982
M. Brehm and M. Thomas, “Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations,” J. Phys. Chem. Lett., vol. 8 (14), pp. 3409–3414, 2017, doi: 10.1021/acs.jpclett.7b01616.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44981
C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, and G. Schüürmann, “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls,” Environ. Sci. Technol., vol. 51 (7), pp. 4018–4026, 2017, doi: 10.1021/acs.est.6b04981.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44985
M. Brehm et al., “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.,” Adv. Exp. Med. Biol., vol. 947, pp. 257–301, 2017, doi: 10.1007/978-3-319-47754-1_9.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 45183
C. Peschel, M. Brehm, and D. Sebastiani, “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7),” Polymers, vol. 9, no. 9, Art. no. 445, 2017, doi: 10.3390/polym9090445.
LibreCat
| DOI