Brehm M, Sebastiani D. Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate. J Chem Phys. 2018;148:193802. doi:10.1063/1.5010342
LibreCat: /record/44987
DOI: 10.1063/1.5010342

Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. 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. ACM; 2018. doi:10.1145/3218176.3218231
LibreCat: /record/1590
DOI: 10.1145/3218176.3218231
arXiv: 1710.10899

Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry. 2017;38(26):2276-2282. doi:10.1002/jcc.24878
LibreCat: /record/13238
DOI: 10.1002/jcc.24878

Azadi10.1063/1.4976836__Sam , Kühne TD. High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. The Journal of Chemical Physics. 2017;146(8):084503. doi:10.1063/1.4976836
LibreCat: /record/13239
DOI: 10.1063/1.4976836

Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

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

Brehm M, Thomas M. Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations. J Phys Chem Lett. 2017;8 (14):3409-3414. doi:10.1021/acs.jpclett.7b01616
LibreCat: /record/44982
DOI: 10.1021/acs.jpclett.7b01616

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

Brehm M, Kafka A, Bamler M, et al. An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The F MODERN Project. Adv Exp Med Biol. 2017;947:257-301. doi:10.1007/978-3-319-47754-1_9
LibreCat: /record/44985
DOI: 10.1007/978-3-319-47754-1_9

Peschel C, Brehm M, Sebastiani D. Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7). Polymers. 2017;9(9). doi:10.3390/polym9090445
LibreCat: /record/45183
DOI: 10.3390/polym9090445

Zimmer P, Müller P, Burkhardt L, et al. N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. European Journal of Inorganic Chemistry. Published online 2017:1504-1509. doi:10.1002/ejic.201700064
LibreCat: /record/16319
DOI: 10.1002/ejic.201700064

Naumov P, Barkalov O, Mirhosseini H, Felser C, A Medvedev S. Atomic and electronic structures evolution of the narrow band gap semiconductor ASe under high pressure. Journal of Physics: Condensed Matter. 2016;28(38):385801. doi:10.1088/0953-8984/28/38/385801
LibreCat: /record/19842
DOI: 10.1088/0953-8984/28/38/385801

Partovi-Azar P, Berg M, Sanna S, Kühne TD. 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. 2016;116(15):1160-1165. doi:10.1002/qua.25150
LibreCat: /record/13240
DOI: 10.1002/qua.25150

Köster A, Spura T, Rutkai G, et al. Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry. 2016;37(19):1828-1838. doi:10.1002/jcc.24398
LibreCat: /record/13241
DOI: 10.1002/jcc.24398

John C, Spura T, Kühne TD. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys Rev E. 2016;93.
LibreCat: /record/45766

Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes. In: Workshop on Approximate Computing (AC). ; 2016.
LibreCat: /record/25

Cooper M, Wagner A, Wondrousch D, et al. Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling. Environ Sci Technol. 2015;49 (10):6018-6028. doi:10.1021/acs.est.5b00303
LibreCat: /record/44980
DOI: 10.1021/acs.est.5b00303

Hollóczki O, Macchiagodena M, Weber H, et al. Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures. ChemPhysChem. 2015;16 (15):3325-3333. doi:10.1002/cphc.201500473
LibreCat: /record/44977
DOI: 10.1002/cphc.201500473

Brehm M, Weber H, Thomas M, Hollóczki O, Kirchner B. Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids. ChemPhysChem. 2015;16 (15):3271-3277. doi:10.1002/cphc.201500471
LibreCat: /record/44978
DOI: 10.1002/cphc.201500471

Thomas M, Brehm M, Kirchner B. Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra. Phys Chem Chem Phys. 2015;17:3207-3213. doi:10.1039/C4CP05272B
LibreCat: /record/44979
DOI: 10.1039/C4CP05272B