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58 Publications
2020 | Journal Article | LibreCat-ID: 44999
M. Weiß and M. Brehm, “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence,” Molecules, vol. 25 (24), p. 5861, 2020, doi: 10.3390/molecules25245861.
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2020 | Journal Article | LibreCat-ID: 44996
M. Brehm, M. Thomas, S. Gehrke, and B. Kirchner, “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation,” J. Chem. Phys., vol. 152 (16), p. 164105, 2020, doi: 10.1063/5.0005078.
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2019 | Journal Article | LibreCat-ID: 44992
M. Brehm 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), pp. 3901–3905, 2019, doi: 10.1021/acs.jctc.9b00512.
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2019 | Journal Article | LibreCat-ID: 44991
M. Brehm, M. Pulst, J. Kressler, and D. Sebastiani, “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents,” J. Phys. Chem. B, vol. 123 (18), pp. 3994–4003, 2019, doi: 10.1021/acs.jpcb.8b12082.
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2018 | Journal Article | LibreCat-ID: 44989
U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, and D. Hinderberger, “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures,” Phys. Chem. Chem. Phys., vol. 20, pp. 29591–29600, 2018, doi: 10.1039/C8CP04912B.
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2018 | Journal Article | LibreCat-ID: 44986
S. Gehrke et al., “Structure and Lifetimes in Ionic Liquids and their Mixtures,” Faraday Discuss., vol. 206, pp. 219–245, 2018, doi: 10.1039/C7FD00166E.
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2018 | Journal Article | LibreCat-ID: 44988
S. Pylaeva, M. Brehm, and D. Sebastiani, “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects,” Sci. Rep., vol. 8, p. 13626, 2018, doi: 10.1038/s41598-018-31935-z.
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2018 | Journal Article | LibreCat-ID: 44990
M. Brehm and M. Thomas, “An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data,” J. Chem. Inf. Model., vol. 58 (10), pp. 2092–2107, 2018, doi: 10.1021/acs.jcim.8b00501.
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2018 | Journal Article | LibreCat-ID: 44987
M. Brehm and D. Sebastiani, “Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate,” J. Chem. Phys., vol. 148, p. 193802, 2018, doi: 10.1063/1.5010342.
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2017 | Journal Article | LibreCat-ID: 44983
M. Brehm, G. Saddiq, T. Watermann, and D. Sebastiani, “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers,” J. Phys. Chem. B, vol. 121 (35), pp. 8311–8321, 2017, doi: 10.1021/acs.jpcb.7b06520.
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2017 | Journal Article | LibreCat-ID: 44982
M. Brehm and M. Thomas, “Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations,” J. Phys. Chem. Lett., vol. 8 (14), pp. 3409–3414, 2017, doi: 10.1021/acs.jpclett.7b01616.
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2017 | Journal Article | LibreCat-ID: 44981
C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, and G. Schüürmann, “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls,” Environ. Sci. Technol., vol. 51 (7), pp. 4018–4026, 2017, doi: 10.1021/acs.est.6b04981.
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2017 | Journal Article | LibreCat-ID: 44985
M. Brehm et al., “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.,” Adv. Exp. Med. Biol., vol. 947, pp. 257–301, 2017, doi: 10.1007/978-3-319-47754-1_9.
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2017 | Journal Article | LibreCat-ID: 45183
C. Peschel, M. Brehm, and D. Sebastiani, “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7),” Polymers, vol. 9, no. 9, Art. no. 445, 2017, doi: 10.3390/polym9090445.
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2015 | Journal Article | LibreCat-ID: 44980
M. Cooper et al., “Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling,” Environ. Sci. Technol., vol. 49 (10), pp. 6018–6028, 2015, doi: 10.1021/acs.est.5b00303.
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2015 | Journal Article | LibreCat-ID: 44977
O. Hollóczki et al., “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures,” ChemPhysChem, vol. 16 (15), pp. 3325–3333, 2015, doi: 10.1002/cphc.201500473.
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2015 | Journal Article | LibreCat-ID: 44978
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,” ChemPhysChem, vol. 16 (15), pp. 3271–3277, 2015, doi: 10.1002/cphc.201500471.
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2015 | Journal Article | LibreCat-ID: 44979
M. Thomas, M. Brehm, and B. Kirchner, “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra,” Phys. Chem. Chem. Phys., vol. 17, pp. 3207–3213, 2015, doi: 10.1039/C4CP05272B.
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2014 | Journal Article | LibreCat-ID: 44976
A. Stark 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, pp. 149–187, 2014, doi: 10.1007/128_2013_485.
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2014 | Journal Article | LibreCat-ID: 44975
M. Thomas et al., “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures,” J. Chem. Phys., vol. 141, p. 024510, 2014, doi: 10.1063/1.4887082.
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