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58 Publications
2024 | Journal Article | LibreCat-ID: 53474
Lass M, Kenter T, Plessl C, Brehm M. Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. Entropy. 2024;26(4). doi:10.3390/e26040322
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2023 | Journal Article | LibreCat-ID: 45013
Codescu M-A, Kunze T, Weiß M, et al. Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. J Phys Chem Lett. 2023;14:4775-4785. doi:10.1021/acs.jpclett.3c00595
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2023 | Journal Article | LibreCat-ID: 45012
Roos E, Sebastiani D, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures. Phys Chem Chem Phys. 2023;25 (12):8755-8766. doi:10.1039/D2CP05636D
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2023 | Journal Article | LibreCat-ID: 45011
Radicke J, Roos E, Sebastiani D, Brehm M, Kressler J. Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. J Polym Sci. 2023;61 (5):372-384. doi:10.1002/pol.20220687
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2022 | Journal Article | LibreCat-ID: 45007
Yang Y, Cheramy J, Brehm M, Xu Y. Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations. ChemPhysChem. 2022;23 (11):e202200161. doi:10.1002/cphc.202200161
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2022 | Journal Article | LibreCat-ID: 45010
Chahal R, Roy S, Brehm M, Banerjee S, Bryantsev V, Lam S. Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt. JACS Au. 2022;2 (12):2693-2702. doi:10.1021/jacsau.2c00526
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2022 | Journal Article | LibreCat-ID: 45008
Taherivardanjani S, Blasius J, Brehm M, Dötzer R, Kirchner B. Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives. J Phys Chem A. 2022;126 (40):7070-7083. doi:10.1021/acs.jpca.2c03133
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2022 | Journal Article | LibreCat-ID: 45009
Frömbgen T, Blasius J, Alizadeh V, Chaumont A, Brehm M, Kirchner B. Cluster Analysis in Liquids: A Novel Tool in TRAVIS. J Chem Inf Model. 2022;62 (22):5634-5644. doi:10.1021/acs.jcim.2c01244
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2021 | Journal Article | LibreCat-ID: 45001
Roos E, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. Phys Chem Chem Phys. 2021;23:1242-1253. doi:10.1039/D0CP04537C
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2021 | Journal Article | LibreCat-ID: 45004
Brehm M, Thomas M. Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules. 2021;26 (7):1875. doi:10.3390/molecules26071875
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2021 | Journal Article | LibreCat-ID: 45005
Roy S, Brehm M, Sharma S, et al. Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. J Phys Chem B. 2021;125 (22):5971-5982. doi:10.1021/acs.jpcb.1c03786
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2021 | Journal Article | LibreCat-ID: 45006
Triolo A, Pietro MED, Mele A, et al. Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J Chem Phys. 2021;154:244501. doi:10.1063/5.0054048
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2021 | Journal Article | LibreCat-ID: 45003
Codescu M-A, Weiß M, Brehm M, Kornilov O, Sebastiani D, Nibbering ETJ. Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate. J Phys Chem A. 2021;125 (9):1845-1859. doi:10.1021/acs.jpca.0c10191
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2021 | Journal Article | LibreCat-ID: 45000
Mukherjee M, Tripathi D, Brehm M, Riplinger C, Dutta AK. Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study. J Chem Theory Comput. 2021;17 (1):105-116. doi:10.1021/acs.jctc.0c00655
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2021 | Journal Article | LibreCat-ID: 45002
Triolo A, Celso FL, Brehm M, Lisio VD, Russina O. Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization. J Mol Liq. 2021;331:115750. doi:10.1016/j.molliq.2021.115750
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2020 | Journal Article | LibreCat-ID: 44995
Dreßler C, Kabbe G, Brehm M, Sebastiani D. Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale. J Chem Phys. 2020;152 (16):164110. doi:10.1063/5.0002167
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2020 | Journal Article | LibreCat-ID: 44997
Brehm M, Radicke J, Pulst M, Shaabani F, Sebastiani D, Kressler J. Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions. Molecules. 2020;25 (15):3539. doi:10.3390/molecules25153539
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2020 | Journal Article | LibreCat-ID: 44998
Hunold J, Eisermann J, Brehm M, Hinderberger D. Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water. J Phys Chem B. 2020;124 (39):8601-8609. doi:10.1021/acs.jpcb.0c04863
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2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers L, Hammer R, Golze D, Brehm M, Sebastiani D, Widdra W. From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale. 2020;12:3834-3845. doi:10.1039/C9NR06592J
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2020 | Journal Article | LibreCat-ID: 44994
Dreßler C, Kabbe G, Brehm M, Sebastiani D. Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J Chem Phys. 2020;152 (11):114114. doi:10.1063/1.5140635
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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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2014 | Journal Article | LibreCat-ID: 44974
Giernoth R, Bröhl A, Brehm M, Lingscheid Y. Interactions in Ionic Liquids probed by in situ NMR Spectroscopy. J Mol Liq. 2014;192:55-58. doi:10.1016/j.molliq.2013.07.010
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2014 | Journal Article | LibreCat-ID: 44973
Zahn S, Brehm M, Brüssel M, et al. Understanding Ionic Liquids from Theoretical Methods. J Mol Liq. 2014;192:71-76. doi:10.1016/j.molliq.2013.08.015
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2014 | Journal Article | LibreCat-ID: 44972
Thomas M, Brehm M, Hollóczki O, Kirchner B. How Can a Carbene be Active in an Ionic Liquid? Chem Eur J. 2014;20 (6):1622-1629. doi:10.1002/chem.201303329
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2013 | Journal Article | LibreCat-ID: 44969
Brehm M, Weber H, Pensado AS, Stark A, Kirchner B. Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2. Z Phys Chem. 2013;227:177-203. doi:10.1524/zpch.2012.0327
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2013 | Journal Article | LibreCat-ID: 44971
Malberg F, Brehm M, Hollóczki O, Pensado AS, Kirchner B. Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate. Phys Chem Chem Phys. 2013;15:18424-18436. doi:10.1039/C3CP52966E
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2013 | Journal Article | LibreCat-ID: 44968
Hollóczki O, Firaha DS, Friedrich J, et al. Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited? J Phys Chem B. 2013;117 (19):5898-5907. doi:10.1021/jp4004399
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2013 | Journal Article | LibreCat-ID: 44970
Thomas M, Brehm M, Fligg R, Vöhringer P, Kirchner B. Computing Vibrational Spectra from ab initio Molecular Dynamics. Phys Chem Chem Phys. 2013;15:6608-6622. doi:10.1039/C3CP44302G
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2012 | Journal Article | LibreCat-ID: 44963
Pensado AS, Brehm M, Thar J, Seitsonen AP, Kirchner B. Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate. ChemPhysChem. 2012;13 (7):1845-1853. doi:10.1002/cphc.201100917
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2012 | Journal Article | LibreCat-ID: 44965
Wendler K, Brehm M, Malberg F, Kirchner B, Site LD. Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra. J Chem Theory Comput. 2012;8 (5):1570-1579. doi:10.1021/ct300152t
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2012 | Journal Article | LibreCat-ID: 44967
Brüssel M, Perlt E, von Domaros M, Brehm M, Kirchner B. A One-Parameter Quantum Cluster Equilibrium Approach. J Chem Phys. 2012;137:164107. doi:10.1063/1.4759154
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2012 | Journal Article | LibreCat-ID: 44964
Brehm M, Weber H, Pensado AS, Stark A, Kirchner B. Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water Mixtures—Part 1. Phys Chem Chem Phys. 2012;14:5030-5044. doi:10.1039/C2CP23983C
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2012 | Journal Article | LibreCat-ID: 44966
Brüssel M, Brehm M, Pensado AS, et al. On the Ideality of Binary Mixtures of Ionic Liquids. Phys Chem Chem Phys. 2012;14:13204-13215. doi:10.1039/C2CP41926B
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2011 | Journal Article | LibreCat-ID: 44962
Kohagen M, Brehm M, Lingscheid Y, et al. How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide. J Phys Chem B. 2011;115 (51):15280-15288. doi:10.1021/jp206974h
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2011 | Journal Article | LibreCat-ID: 44959
Kohagen M, Brehm M, Thar J, Zhao W, Müller-Plathe F, Kirchner B. Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium Bromide. J Phys Chem B. 2011;115 (4):693-702. doi:10.1021/jp109612k
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2011 | Journal Article | LibreCat-ID: 44961
di Dio PJ, Brehm M, Kirchner B. Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs). J Chem Theory Comput. 2011;7 (10):3035-3039. doi:10.1021/ct2003385
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2011 | Journal Article | LibreCat-ID: 44960
Brüssel M, Brehm M, Voigt T, Kirchner B. Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids. Phys Chem Chem Phys. 2011;13:13617-13620. doi:10.1039/C1CP21550G
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2011 | Journal Article | LibreCat-ID: 44958
Brehm M, Kirchner B. TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories. J Chem Inf Model. 2011;51 (8):2007-2023. doi:10.1021/ci200217w
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2009 | Journal Article | LibreCat-ID: 44957
Thar J, Brehm M, Seitsonen AP, Kirchner B. Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids. J Phys Chem B. 2009;113 (46):15129-15132. doi:10.1021/jp908110j
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