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144 Publications
2018 | Journal Article | LibreCat-ID: 44987
Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate
M. Brehm, D. Sebastiani, J. Chem. Phys. 148 (2018) 193802.
LibreCat
| DOI
M. Brehm, D. Sebastiani, J. Chem. Phys. 148 (2018) 193802.
2018 | Conference Paper | LibreCat-ID: 1590
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.
LibreCat
| DOI
| arXiv
M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.
2017 | Journal Article | LibreCat-ID: 13238
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282.
LibreCat
| DOI
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282.
2017 | Journal Article | LibreCat-ID: 13239
High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
LibreCat
| DOI
Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
2017 | Journal Article | LibreCat-ID: 13417
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
LibreCat
| DOI
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
2017 | Journal Article | LibreCat-ID: 44983
Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers
M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani, J. Phys. Chem. B 121 (35) (2017) 8311–8321.
LibreCat
| DOI
M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani, J. Phys. Chem. B 121 (35) (2017) 8311–8321.
2017 | Journal Article | LibreCat-ID: 44982
Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations
M. Brehm, M. Thomas, J. Phys. Chem. Lett. 8 (14) (2017) 3409–3414.
LibreCat
| DOI
M. Brehm, M. Thomas, J. Phys. Chem. Lett. 8 (14) (2017) 3409–3414.
2017 | Journal Article | LibreCat-ID: 44981
Glutathione Adduct Patterns of Michael-Acceptor Carbonyls
C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, G. Schüürmann, Environ. Sci. Technol. 51 (7) (2017) 4018–4026.
LibreCat
| DOI
C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, G. Schüürmann, Environ. Sci. Technol. 51 (7) (2017) 4018–4026.
2017 | Journal Article | LibreCat-ID: 44985
An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.
M. Brehm, A. Kafka, M. Bamler, R. Kühne, G. Schüürmann, L. Sikk, J. Burk, P. Burk, T. Tamm, K. Tämm, S. Pokhrel, L. Mädler, A. Kahru, V. Aruoja, M. Sihtmäe, J. Scott-Fordsmand, P.B. Sorensen, L. Escorihuela, C.P. Roca, A. Fernández, F. Giralt, R. Rallo, Adv. Exp. Med. Biol. 947 (2017) 257–301.
LibreCat
| DOI
M. Brehm, A. Kafka, M. Bamler, R. Kühne, G. Schüürmann, L. Sikk, J. Burk, P. Burk, T. Tamm, K. Tämm, S. Pokhrel, L. Mädler, A. Kahru, V. Aruoja, M. Sihtmäe, J. Scott-Fordsmand, P.B. Sorensen, L. Escorihuela, C.P. Roca, A. Fernández, F. Giralt, R. Rallo, Adv. Exp. Med. Biol. 947 (2017) 257–301.
2017 | Journal Article | LibreCat-ID: 45183
Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)
C. Peschel, M. Brehm, D. Sebastiani, Polymers 9 (2017).
LibreCat
| DOI
C. Peschel, M. Brehm, D. Sebastiani, Polymers 9 (2017).