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

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,”10.1145/3218176.3218231__presented at the Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland, 2018, doi:10.1145/3218176.3218231 .
LibreCat: /record/1590
DOI: 10.1145/3218176.3218231
arXiv: 1710.10899

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: /record/13238
DOI: 10.1002/jcc.24878

Sam  Azadi and T. D. Kühne, “High-pressure hydrogen sulfide by diffusion quantum Monte Carlo,” The Journal of Chemical Physics, vol. 146, no. 8, p. 084503, 2017.
LibreCat: /record/13239
DOI: 10.1063/1.4976836

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, pp. 2276–2282, 2017.
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

M. Brehm, G. Saddiq, T. Watermann, and D. Sebastiani, “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers,”10.1021/acs.jpcb.7b06520__J. Phys. Chem. B, vol. 121 (35), pp. 8311–8321, 2017, doi:10.1021/acs.jpcb.7b06520 .
LibreCat: /record/44983
DOI: 10.1021/acs.jpcb.7b06520

M. Brehm 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), pp. 3409–3414, 2017, doi:10.1021/acs.jpclett.7b01616 .
LibreCat: /record/44982
DOI: 10.1021/acs.jpclett.7b01616

C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, and G. Schüürmann, “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls,”10.1021/acs.est.6b04981__Environ. Sci. Technol., vol. 51 (7), pp. 4018–4026, 2017, doi:10.1021/acs.est.6b04981 .
LibreCat: /record/44981
DOI: 10.1021/acs.est.6b04981

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

C. Peschel, M. Brehm, and D. Sebastiani, “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7),”10.3390/polym9090445__Polymers, vol. 9, no. 9, Art. no. 445, 2017, doi:10.3390/polym9090445 .
LibreCat: /record/45183
DOI: 10.3390/polym9090445

P. Zimmer et al., “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction,”10.1002/ejic.201700064__European Journal of Inorganic Chemistry, pp. 1504–1509, 2017, doi:10.1002/ejic.201700064 .
LibreCat: /record/16319
DOI: 10.1002/ejic.201700064

P. Naumov, O. Barkalov, H. Mirhosseini, C. Felser, and S. A Medvedev, “Atomic and electronic structures evolution of the narrow band gap semiconductor ASe under high pressure,” Journal of Physics: Condensed Matter, vol. 28, no. 38, p. 385801, 2016.
LibreCat: /record/19842
DOI: 10.1088/0953-8984/28/38/385801

P. Partovi-Azar, M. Berg, S. Sanna, and T. 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, vol. 116, no. 15, pp. 1160–1165, 2016.
LibreCat: /record/13240
DOI: 10.1002/qua.25150

A. Köster et al., “Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations,” Journal of Computational Chemistry, vol. 37, no. 19, pp. 1828–1838, 2016.
LibreCat: /record/13241
DOI: 10.1002/jcc.24398

C. John, T. Spura, and T. 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, vol. 93, Art. no. 043305, 2016.
LibreCat: /record/45766

M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016.
LibreCat: /record/25

M. Cooper 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), pp. 6018–6028, 2015, doi:10.1021/acs.est.5b00303 .
LibreCat: /record/44980
DOI: 10.1021/acs.est.5b00303

O. Hollóczki et al., “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures,”10.1002/cphc.201500473__ChemPhysChem, vol. 16 (15), pp. 3325–3333, 2015, doi:10.1002/cphc.201500473 .
LibreCat: /record/44977
DOI: 10.1002/cphc.201500473

M. Brehm, 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,”10.1002/cphc.201500471__ChemPhysChem, vol. 16 (15), pp. 3271–3277, 2015, doi:10.1002/cphc.201500471 .
LibreCat: /record/44978
DOI: 10.1002/cphc.201500471

M. Thomas, M. Brehm, and B. Kirchner, “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra,”10.1039/C4CP05272B__Phys. Chem. Chem. Phys., vol. 17, pp. 3207–3213, 2015, doi:10.1039/C4CP05272B .
LibreCat: /record/44979
DOI: 10.1039/C4CP05272B