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58 Publications
2020 | Journal Article | LibreCat-ID: 44999
Weiß M, Brehm M. Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. Molecules. 2020;25 (24):5861. doi:10.3390/molecules25245861
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2020 | Journal Article | LibreCat-ID: 44996
Brehm M, Thomas M, Gehrke S, Kirchner B. TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. J Chem Phys. 2020;152 (16):164105. doi:10.1063/5.0005078
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2019 | Journal Article | LibreCat-ID: 44992
Brehm M, Thomas M. Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT. J Chem Theory Comput. 2019;15 (7):3901-3905. doi:10.1021/acs.jctc.9b00512
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2019 | Journal Article | LibreCat-ID: 44991
Brehm M, Pulst M, Kressler J, Sebastiani D. Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents. J Phys Chem B. 2019;123 (18):3994-4003. doi:10.1021/acs.jpcb.8b12082
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2018 | Journal Article | LibreCat-ID: 44989
Cerajewski U, Träger J, Henkel S, Roos AH, Brehm M, Hinderberger D. Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures. Phys Chem Chem Phys. 2018;20:29591-29600. doi:10.1039/C8CP04912B
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2018 | Journal Article | LibreCat-ID: 44986
Gehrke S, von Domaros M, Clark R, et al. Structure and Lifetimes in Ionic Liquids and their Mixtures. Faraday Discuss. 2018;206:219-245. doi:10.1039/C7FD00166E
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2018 | Journal Article | LibreCat-ID: 44988
Pylaeva S, Brehm M, Sebastiani D. Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects. Sci Rep. 2018;8:13626. doi:10.1038/s41598-018-31935-z
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2018 | Journal Article | LibreCat-ID: 44990
Brehm M, Thomas M. An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data. J Chem Inf Model. 2018;58 (10):2092-2107. doi:10.1021/acs.jcim.8b00501
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2018 | Journal Article | LibreCat-ID: 44987
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
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2017 | Journal Article | LibreCat-ID: 44983
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
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2017 | Journal Article | LibreCat-ID: 44982
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
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2017 | Journal Article | LibreCat-ID: 44981
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
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2017 | Journal Article | LibreCat-ID: 44985
Brehm M, Kafka A, Bamler M, et al. An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project. Adv Exp Med Biol. 2017;947:257-301. doi:10.1007/978-3-319-47754-1_9
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2017 | Journal Article | LibreCat-ID: 45183
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
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2015 | Journal Article | LibreCat-ID: 44980
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
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2015 | Journal Article | LibreCat-ID: 44977
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
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2015 | Journal Article | LibreCat-ID: 44978
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
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2015 | Journal Article | LibreCat-ID: 44979
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
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2014 | Journal Article | LibreCat-ID: 44976
Stark A, Brehm M, Brüssel M, et al. A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures. Top Curr Chem. 2014;351:149-187. doi:10.1007/128_2013_485
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2014 | Journal Article | LibreCat-ID: 44975
Thomas M, Brehm M, Hollóczki O, et al. Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures. J Chem Phys. 2014;141:024510. doi:10.1063/1.4887082
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