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144 Publications
2018 | Journal Article | LibreCat-ID: 44987
Brehm, Martin, and D. Sebastiani. “Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate.” J. Chem. Phys. 148 (2018): 193802. https://doi.org/10.1063/1.5010342.
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| DOI
2018 | Conference Paper | LibreCat-ID: 1590
Lass, Michael, Stephan Mohr, Hendrik Wiebeler, Thomas Kühne, and Christian Plessl. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” In Proc. Platform for Advanced Scientific Computing (PASC) Conference. New York, NY, USA: ACM, 2018. https://doi.org/10.1145/3218176.3218231.
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| arXiv
2017 | Journal Article | LibreCat-ID: 13238
Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” Journal of Computational Chemistry 38, no. 26 (2017): 2276–82. https://doi.org/10.1002/jcc.24878.
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| DOI
2017 | Journal Article | LibreCat-ID: 13239
Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” The Journal of Chemical Physics 146, no. 8 (2017): 084503. https://doi.org/10.1063/1.4976836.
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| DOI
2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/10.1002/jcc.24878.
LibreCat
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2017 | Journal Article | LibreCat-ID: 44983
Brehm, Martin, G. Saddiq, T. Watermann, and D. Sebastiani. “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers.” J. Phys. Chem. B 121 (35) (2017): 8311–21. https://doi.org/10.1021/acs.jpcb.7b06520.
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| DOI
2017 | Journal Article | LibreCat-ID: 44982
Brehm, Martin, and M. Thomas. “Computing Bulk Phase Raman Optical Activity Spectra from Ab Initio Molecular Dynamics Simulations.” J. Phys. Chem. Lett. 8 (14) (2017): 3409–14. https://doi.org/10.1021/acs.jpclett.7b01616.
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2017 | Journal Article | LibreCat-ID: 44981
Slawik, C., C. Rickmeyer, Martin Brehm, A. Böhme, and G. Schüürmann. “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls.” Environ. Sci. Technol. 51 (7) (2017): 4018–26. https://doi.org/10.1021/acs.est.6b04981.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 44985
Brehm, Martin, A. Kafka, M. Bamler, R. Kühne, G. Schüürmann, L. Sikk, J. Burk, et al. “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.” Adv. Exp. Med. Biol. 947 (2017): 257–301. https://doi.org/10.1007/978-3-319-47754-1_9.
LibreCat
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2017 | Journal Article | LibreCat-ID: 45183
Peschel, Christopher, Martin Brehm, and Daniel Sebastiani. “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7).” Polymers 9, no. 9 (2017). https://doi.org/10.3390/polym9090445.
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2017 | Journal Article | LibreCat-ID: 16319
Zimmer, Peter, Patrick Müller, Lukas Burkhardt, Rahel Schepper, Adam Neuba, Jakob Steube, Fabian Dietrich, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.” European Journal of Inorganic Chemistry, 2017, 1504–9. https://doi.org/10.1002/ejic.201700064.
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2016 | Journal Article | LibreCat-ID: 19842
Naumov, P, O Barkalov, Hossein Mirhosseini, C Felser, and S A Medvedev. “Atomic and Electronic Structures Evolution of the Narrow Band Gap Semiconductor Ag2Se under High Pressure.” Journal of Physics: Condensed Matter 28, no. 38 (2016): 385801. https://doi.org/10.1088/0953-8984/28/38/385801.
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2016 | Journal Article | LibreCat-ID: 13240
Partovi-Azar, Pouya, Matthias Berg, Simone Sanna, and Thomas D. Kühne. “Improved Parameterization of the Quantum Harmonic Oscillator Model Based on Localized Wannier Functions to Describe Van Der Waals Interactions in Density Functional Theory.” International Journal of Quantum Chemistry 116, no. 15 (2016): 1160–65. https://doi.org/10.1002/qua.25150.
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| DOI
2016 | Journal Article | LibreCat-ID: 13241
Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal of Computational Chemistry 37, no. 19 (2016): 1828–38. https://doi.org/10.1002/jcc.24398.
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2016 | Journal Article | LibreCat-ID: 45766
John, Christopher, Thomas Spura, and Thomas D. Kühne. “Quantum Ring-Polymer Contraction Method: Including Nuclear Quantum Effects at No Additional Computational Cost in Comparison to Ab Initio Molecular Dynamics.” Phys. Rev. E 93 (2016).
LibreCat
2016 | Conference Paper | LibreCat-ID: 25
Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing in Scientific Codes.” In Workshop on Approximate Computing (AC), 2016.
LibreCat
2015 | Journal Article | LibreCat-ID: 44980
Cooper, M., A. Wagner, D. Wondrousch, F. Sonntag, A. Sonnabend, Martin Brehm, G. Schüürmann, and L. Adrian. “Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling.” Environ. Sci. Technol. 49 (10) (2015): 6018–28. https://doi.org/10.1021/acs.est.5b00303.
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2015 | Journal Article | LibreCat-ID: 44977
Hollóczki, O., M. Macchiagodena, H. Weber, M. Thomas, Martin Brehm, A. Stark, O. Russina, A. Triolo, and B. Kirchner. “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures.” ChemPhysChem 16 (15) (2015): 3325–33. https://doi.org/10.1002/cphc.201500473.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44978
Brehm, Martin, H. Weber, M. Thomas, O. Hollóczki, and B. Kirchner. “Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids.” ChemPhysChem 16 (15) (2015): 3271–77. https://doi.org/10.1002/cphc.201500471.
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2015 | Journal Article | LibreCat-ID: 44979
Thomas, M., Martin Brehm, and B. Kirchner. “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra.” Phys. Chem. Chem. Phys. 17 (2015): 3207–13. https://doi.org/10.1039/C4CP05272B.
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