Brehm, Martin, 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, 2018, p. 193802, doi:10.1063/1.5010342.
LibreCat: /record/44987
DOI: 10.1063/1.5010342

Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.”10.1145/3218176.3218231__Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, 2018, doi:10.1145/3218176.3218231.
LibreCat: /record/1590
DOI: 10.1145/3218176.3218231
arXiv: 1710.10899

Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.”10.1002/jcc.24878__Journal of Computational Chemistry, vol. 38, no. 26, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
LibreCat: /record/13238
DOI: 10.1002/jcc.24878

Azadi,10.1063/1.4976836__Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.”10.1063/1.4976836__The Journal of Chemical Physics, vol. 146, no. 8, 2017, p. 084503, doi:10.1063/1.4976836.
LibreCat: /record/13239
DOI: 10.1063/1.4976836

Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.”10.1002/jcc.24878__Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

Brehm, Martin, et al. “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers.”10.1021/acs.jpcb.7b06520__J. Phys. Chem. B, vol. 121 (35), 2017, pp. 8311–21, doi:10.1021/acs.jpcb.7b06520.
LibreCat: /record/44983
DOI: 10.1021/acs.jpcb.7b06520

Brehm, Martin, 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), 2017, pp. 3409–14, doi:10.1021/acs.jpclett.7b01616.
LibreCat: /record/44982
DOI: 10.1021/acs.jpclett.7b01616

Slawik, C., et al. “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls.”10.1021/acs.est.6b04981__Environ. Sci. Technol., vol. 51 (7), 2017, pp. 4018–26, doi:10.1021/acs.est.6b04981.
LibreCat: /record/44981
DOI: 10.1021/acs.est.6b04981

Brehm, Martin, 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, 2017, pp. 257–301, doi:10.1007/978-3-319-47754-1_9.
LibreCat: /record/44985
DOI: 10.1007/978-3-319-47754-1_9

Peschel, Christopher, et al. “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7).”10.3390/polym9090445__Polymers, vol. 9, no. 9, 445, MDPI AG, 2017, doi:10.3390/polym9090445.
LibreCat: /record/45183
DOI: 10.3390/polym9090445

Zimmer, Peter, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.”10.1002/ejic.201700064__European Journal of Inorganic Chemistry, 2017, pp. 1504–09, doi:10.1002/ejic.201700064.
LibreCat: /record/16319
DOI: 10.1002/ejic.201700064

Naumov, P., et al. “Atomic and Electronic Structures Evolution of the Narrow Band Gap Semiconductor ASe under High Pressure.”10.1088/0953-8984/28/38/385801__Journal of Physics: Condensed Matter, vol. 28, no. 38, IOP Publishing, 2016, p. 385801, doi:10.1088/0953-8984/28/38/385801.
LibreCat: /record/19842
DOI: 10.1088/0953-8984/28/38/385801

Partovi-Azar, Pouya, et al. “Improved Parameterization of the Quantum Harmonic Oscillator Model Based on Localized Wannier Functions to Describe Van Der Waals Interactions in Density Functional Theory.”10.1002/qua.25150__International Journal of Quantum Chemistry, vol. 116, no. 15, 2016, pp. 1160–65, doi:10.1002/qua.25150.
LibreCat: /record/13240
DOI: 10.1002/qua.25150

Köster, Andreas, et al. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.”10.1002/jcc.24398__Journal of Computational Chemistry, vol. 37, no. 19, 2016, pp. 1828–38, doi:10.1002/jcc.24398.
LibreCat: /record/13241
DOI: 10.1002/jcc.24398

John, Christopher, et al. “Quantum Ring-Polymer Contraction Method: Including Nuclear Quantum Effects at No Additional Computational Cost in Comparison to Ab Initio Molecular Dynamics.” Phys. Rev. E, vol. 93, 043305, 2016.
LibreCat: /record/45766

Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” Workshop on Approximate Computing (AC), 2016.
LibreCat: /record/25

Cooper, M., et al. “Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling.”10.1021/acs.est.5b00303__Environ. Sci. Technol., vol. 49 (10), 2015, pp. 6018–28, doi:10.1021/acs.est.5b00303.
LibreCat: /record/44980
DOI: 10.1021/acs.est.5b00303

Hollóczki, O., et al. “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures.”10.1002/cphc.201500473__ChemPhysChem, vol. 16 (15), 2015, pp. 3325–33, doi:10.1002/cphc.201500473.
LibreCat: /record/44977
DOI: 10.1002/cphc.201500473

Brehm, Martin, et al. “Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids.”10.1002/cphc.201500471__ChemPhysChem, vol. 16 (15), 2015, pp. 3271–77, doi:10.1002/cphc.201500471.
LibreCat: /record/44978
DOI: 10.1002/cphc.201500471

Thomas, M., et al. “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra.”10.1039/C4CP05272B__Phys. Chem. Chem. Phys., vol. 17, 2015, pp. 3207–13, doi:10.1039/C4CP05272B.
LibreCat: /record/44979
DOI: 10.1039/C4CP05272B