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59 Publications
2020 | Journal Article | LibreCat-ID: 44994
Dreßler, C., et al. “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations.” J. Chem. Phys., vol. 152 (11), 2020, p. 114114, doi:10.1063/1.5140635.
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2020 | Journal Article | LibreCat-ID: 44999
Weiß, M., and Martin Brehm. “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence.” Molecules, vol. 25 (24), 2020, p. 5861, doi:10.3390/molecules25245861.
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2020 | Journal Article | LibreCat-ID: 44996
Brehm, Martin, et al. “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation.” J. Chem. Phys., vol. 152 (16), 2020, p. 164105, doi:10.1063/5.0005078.
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2019 | Journal Article | LibreCat-ID: 44992
Brehm, Martin, and M. Thomas. “Computing Bulk Phase Resonance Raman Spectra from Ab Initio Molecular Dynamics and Real-Time TDDFT.” J. Chem. Theory Comput., vol. 15 (7), 2019, pp. 3901–05, doi:10.1021/acs.jctc.9b00512.
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2019 | Journal Article | LibreCat-ID: 44991
Brehm, Martin, et al. “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents.” J. Phys. Chem. B, vol. 123 (18), 2019, pp. 3994–4003, doi:10.1021/acs.jpcb.8b12082.
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2018 | Journal Article | LibreCat-ID: 44989
Cerajewski, U., et al. “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl] / Urea Mixtures.” Phys. Chem. Chem. Phys., vol. 20, 2018, pp. 29591–600, doi:10.1039/C8CP04912B.
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2018 | Journal Article | LibreCat-ID: 44986
Gehrke, S., et al. “Structure and Lifetimes in Ionic Liquids and Their Mixtures.” Faraday Discuss., vol. 206, 2018, pp. 219–45, doi:10.1039/C7FD00166E.
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2018 | Journal Article | LibreCat-ID: 44988
Pylaeva, S., et al. “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects.” Sci. Rep., vol. 8, 2018, p. 13626, doi:10.1038/s41598-018-31935-z.
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2018 | Journal Article | LibreCat-ID: 44990
Brehm, Martin, and M. Thomas. “An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data.” J. Chem. Inf. Model., vol. 58 (10), 2018, pp. 2092–107, doi:10.1021/acs.jcim.8b00501.
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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., vol. 148, 2018, p. 193802, doi:10.1063/1.5010342.
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2017 | Journal Article | LibreCat-ID: 44983
Brehm, Martin, et al. “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers.” J. Phys. Chem. B, vol. 121 (35), 2017, pp. 8311–21, doi:10.1021/acs.jpcb.7b06520.
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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., vol. 8 (14), 2017, pp. 3409–14, doi:10.1021/acs.jpclett.7b01616.
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2017 | Journal Article | LibreCat-ID: 44981
Slawik, C., et al. “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls.” Environ. Sci. Technol., vol. 51 (7), 2017, pp. 4018–26, doi:10.1021/acs.est.6b04981.
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2017 | Journal Article | LibreCat-ID: 44985
Brehm, Martin, et al. “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.” Adv. Exp. Med. Biol., vol. 947, 2017, pp. 257–301, doi:10.1007/978-3-319-47754-1_9.
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2017 | Journal Article | LibreCat-ID: 45183
Peschel, Christopher, et al. “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7).” Polymers, vol. 9, no. 9, 445, MDPI AG, 2017, doi:10.3390/polym9090445.
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2015 | Journal Article | LibreCat-ID: 44980
Cooper, M., et al. “Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling.” Environ. Sci. Technol., vol. 49 (10), 2015, pp. 6018–28, doi:10.1021/acs.est.5b00303.
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2015 | Journal Article | LibreCat-ID: 44977
Hollóczki, O., et al. “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures.” ChemPhysChem, vol. 16 (15), 2015, pp. 3325–33, doi:10.1002/cphc.201500473.
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2015 | Journal Article | LibreCat-ID: 44978
Brehm, Martin, et al. “Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids.” ChemPhysChem, vol. 16 (15), 2015, pp. 3271–77, doi:10.1002/cphc.201500471.
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2015 | Journal Article | LibreCat-ID: 44979
Thomas, M., et al. “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra.” Phys. Chem. Chem. Phys., vol. 17, 2015, pp. 3207–13, doi:10.1039/C4CP05272B.
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2014 | Journal Article | LibreCat-ID: 44976
Stark, A., et al. “A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures.” Top. Curr. Chem., vol. 351, 2014, pp. 149–87, doi:10.1007/128_2013_485.
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