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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.
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| 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).
2017 | Journal Article | LibreCat-ID: 16319
N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction
P. Zimmer, P. Müller, L. Burkhardt, R. Schepper, A. Neuba, J. Steube, F. Dietrich, U. Flörke, S. Mangold, M. Gerhards, M. Bauer, European Journal of Inorganic Chemistry (2017) 1504–1509.
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| DOI
P. Zimmer, P. Müller, L. Burkhardt, R. Schepper, A. Neuba, J. Steube, F. Dietrich, U. Flörke, S. Mangold, M. Gerhards, M. Bauer, European Journal of Inorganic Chemistry (2017) 1504–1509.
2016 | Journal Article | LibreCat-ID: 19842
Atomic and electronic structures evolution of the narrow band gap semiconductor Ag2Se under high pressure
P. Naumov, O. Barkalov, H. Mirhosseini, C. Felser, S. A Medvedev, Journal of Physics: Condensed Matter 28 (2016) 385801.
LibreCat
| DOI
P. Naumov, O. Barkalov, H. Mirhosseini, C. Felser, S. A Medvedev, Journal of Physics: Condensed Matter 28 (2016) 385801.
2016 | Journal Article | LibreCat-ID: 13240
Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory
P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of Quantum Chemistry 116 (2016) 1160–1165.
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| DOI
P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of Quantum Chemistry 116 (2016) 1160–1165.
2016 | Journal Article | LibreCat-ID: 13241
Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations
A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.
LibreCat
| DOI
A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.
2016 | Journal Article | LibreCat-ID: 45766
Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics
C. John, T. Spura, T.D. Kühne, Phys. Rev. E 93 (2016).
LibreCat
C. John, T. Spura, T.D. Kühne, Phys. Rev. E 93 (2016).
2016 | Conference Paper | LibreCat-ID: 25
Using Approximate Computing in Scientific Codes
M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.
LibreCat
M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.
2015 | Journal Article | LibreCat-ID: 44980
Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling
M. Cooper, A. Wagner, D. Wondrousch, F. Sonntag, A. Sonnabend, M. Brehm, G. Schüürmann, L. Adrian, Environ. Sci. Technol. 49 (10) (2015) 6018–6028.
LibreCat
| DOI
M. Cooper, A. Wagner, D. Wondrousch, F. Sonntag, A. Sonnabend, M. Brehm, G. Schüürmann, L. Adrian, Environ. Sci. Technol. 49 (10) (2015) 6018–6028.
2015 | Journal Article | LibreCat-ID: 44977
Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures
O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner, ChemPhysChem 16 (15) (2015) 3325–3333.
LibreCat
| DOI
O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner, ChemPhysChem 16 (15) (2015) 3325–3333.
2015 | Journal Article | LibreCat-ID: 44978
Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids
M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner, ChemPhysChem 16 (15) (2015) 3271–3277.
LibreCat
| DOI
M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner, ChemPhysChem 16 (15) (2015) 3271–3277.
2015 | Journal Article | LibreCat-ID: 44979
Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra
M. Thomas, M. Brehm, B. Kirchner, Phys. Chem. Chem. Phys. 17 (2015) 3207–3213.
LibreCat
| DOI
M. Thomas, M. Brehm, B. Kirchner, Phys. Chem. Chem. Phys. 17 (2015) 3207–3213.