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57 Publications


2023 | Journal Article | LibreCat-ID: 45013
Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole
M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. Lett. 14 (2023) 4775–4785.
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2023 | Journal Article | LibreCat-ID: 45012
A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures
E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023) 8755–8766.
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2023 | Journal Article | LibreCat-ID: 45011
Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose
J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci. 61 (5) (2023) 372–384.
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2022 | Journal Article | LibreCat-ID: 45007 LibreCat | DOI
 

2022 | Journal Article | LibreCat-ID: 45010
Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt
R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2 (12) (2022) 2693–2702.
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2022 | Journal Article | LibreCat-ID: 45008
Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives
S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, J. Phys. Chem. A 126 (40) (2022) 7070–7083.
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2022 | Journal Article | LibreCat-ID: 45009
Cluster Analysis in Liquids: A Novel Tool in TRAVIS
T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner, J. Chem. Inf. Model. 62 (22) (2022) 5634–5644.
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2021 | Journal Article | LibreCat-ID: 45001
A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures
E. Roos, M. Brehm, Phys. Chem. Chem. Phys. 23 (2021) 1242–1253.
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2021 | Journal Article | LibreCat-ID: 45004 LibreCat | DOI
 

2021 | Journal Article | LibreCat-ID: 45005
Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics
S. Roy, M. Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, S. Mahurin, S. Dai, A. Ivanov, C. Margulis, V. Bryantsev, J. Phys. Chem. B 125 (22) (2021) 5971–5982.
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2021 | Journal Article | LibreCat-ID: 45006
Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent
A. Triolo, M.E.D. Pietro, A. Mele, F.L. Celso, M. Brehm, V.D. Lisio, A. Martinelli, P. Chater, O. Russina, J. Chem. Phys. 154 (2021) 244501.
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2021 | Journal Article | LibreCat-ID: 45003
Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate
M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. A 125 (9) (2021) 1845–1859.
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2021 | Journal Article | LibreCat-ID: 45000
Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study
M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, A.K. Dutta, J. Chem. Theory Comput. 17 (1) (2021) 105–116.
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2021 | Journal Article | LibreCat-ID: 45002
Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization
A. Triolo, F.L. Celso, M. Brehm, V.D. Lisio, O. Russina, J. Mol. Liq. 331 (2021) 115750.
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2020 | Journal Article | LibreCat-ID: 44995
Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale
C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (16) (2020) 164110.
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2020 | Journal Article | LibreCat-ID: 44997
Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions
M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler, Molecules 25 (15) (2020) 3539.
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2020 | Journal Article | LibreCat-ID: 44998
Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water
J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger, J. Phys. Chem. B 124 (39) (2020) 8601–8609.
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2020 | Journal Article | LibreCat-ID: 44993
From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth
L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra, Nanoscale 12 (2020) 3834–3845.
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2020 | Journal Article | LibreCat-ID: 44994
Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations
C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (11) (2020) 114114.
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2020 | Journal Article | LibreCat-ID: 44999 LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 44996
TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation
M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, J. Chem. Phys. 152 (16) (2020) 164105.
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2019 | Journal Article | LibreCat-ID: 44992
Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT
M. Brehm, M. Thomas, J. Chem. Theory Comput. 15 (7) (2019) 3901–3905.
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2019 | Journal Article | LibreCat-ID: 44991
Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents
M. Brehm, M. Pulst, J. Kressler, D. Sebastiani, J. Phys. Chem. B 123 (18) (2019) 3994–4003.
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2018 | Journal Article | LibreCat-ID: 44989
Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures
U. Cerajewski, J. Träger, S. Henkel, A.H. Roos, M. Brehm, D. Hinderberger, Phys. Chem. Chem. Phys. 20 (2018) 29591–29600.
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2018 | Journal Article | LibreCat-ID: 44986
Structure and Lifetimes in Ionic Liquids and their Mixtures
S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner, Faraday Discuss. 206 (2018) 219–245.
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2018 | Journal Article | LibreCat-ID: 44988
Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects
S. Pylaeva, M. Brehm, D. Sebastiani, Sci. Rep. 8 (2018) 13626.
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2018 | Journal Article | LibreCat-ID: 44990
An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data
M. Brehm, M. Thomas, J. Chem. Inf. Model. 58 (10) (2018) 2092–2107.
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2018 | Journal Article | LibreCat-ID: 44987
Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate
M. Brehm, D. Sebastiani, J. Chem. Phys. 148 (2018) 193802.
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2017 | Journal Article | LibreCat-ID: 44983
Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers
M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani, J. Phys. Chem. B 121 (35) (2017) 8311–8321.
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2017 | Journal Article | LibreCat-ID: 44982
Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations
M. Brehm, M. Thomas, J. Phys. Chem. Lett. 8 (14) (2017) 3409–3414.
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2017 | Journal Article | LibreCat-ID: 44981
Glutathione Adduct Patterns of Michael-Acceptor Carbonyls
C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, G. Schüürmann, Environ. Sci. Technol. 51 (7) (2017) 4018–4026.
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2017 | Journal Article | LibreCat-ID: 44985
An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.
M. Brehm, A. Kafka, M. Bamler, R. Kühne, G. Schüürmann, L. Sikk, J. Burk, P. Burk, T. Tamm, K. Tämm, S. Pokhrel, L. Mädler, A. Kahru, V. Aruoja, M. Sihtmäe, J. Scott-Fordsmand, P.B. Sorensen, L. Escorihuela, C.P. Roca, A. Fernández, F. Giralt, R. Rallo, Adv. Exp. Med. Biol. 947 (2017) 257–301.
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2017 | Journal Article | LibreCat-ID: 45183 LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 44980
Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling
M. Cooper, A. Wagner, D. Wondrousch, F. Sonntag, A. Sonnabend, M. Brehm, G. Schüürmann, L. Adrian, Environ. Sci. Technol. 49 (10) (2015) 6018–6028.
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2015 | Journal Article | LibreCat-ID: 44977
Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures
O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner, ChemPhysChem 16 (15) (2015) 3325–3333.
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2015 | Journal Article | LibreCat-ID: 44978
Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids
M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner, ChemPhysChem 16 (15) (2015) 3271–3277.
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2015 | Journal Article | LibreCat-ID: 44979
Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra
M. Thomas, M. Brehm, B. Kirchner, Phys. Chem. Chem. Phys. 17 (2015) 3207–3213.
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2014 | Journal Article | LibreCat-ID: 44976
A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures
A. Stark, M. Brehm, M. Brüssel, S.B.C. Lehmann, A.S. Pensado, M. Schöppke, B. Kirchner, Top. Curr. Chem. 351 (2014) 149–187.
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2014 | Journal Article | LibreCat-ID: 44975
Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures
M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner, J. Chem. Phys. 141 (2014) 024510.
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2014 | Journal Article | LibreCat-ID: 44974
Interactions in Ionic Liquids probed by in situ NMR Spectroscopy
R. Giernoth, A. Bröhl, M. Brehm, Y. Lingscheid, J. Mol. Liq. 192 (2014) 55–58.
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2014 | Journal Article | LibreCat-ID: 44973
Understanding Ionic Liquids from Theoretical Methods
S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S.B.C. Lehmann, F. Malberg, A.S. Pensado, M. Schöppke, H. Weber, B. Kirchner, J. Mol. Liq. 192 (2014) 71–76.
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2014 | Journal Article | LibreCat-ID: 44972
How Can a Carbene be Active in an Ionic Liquid?
M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner, Chem. Eur. J 20 (6) (2014) 1622–1629.
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2013 | Journal Article | LibreCat-ID: 44969 LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 44971
Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate
F. Malberg, M. Brehm, O. Hollóczki, A.S. Pensado, B. Kirchner, Phys. Chem. Chem. Phys. 15 (2013) 18424–18436.
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2013 | Journal Article | LibreCat-ID: 44968
Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?
O. Hollóczki, D.S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner, J. Phys. Chem. B 117 (19) (2013) 5898–5907.
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2013 | Journal Article | LibreCat-ID: 44970
Computing Vibrational Spectra from ab initio Molecular Dynamics
M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner, Phys. Chem. Chem. Phys. 15 (2013) 6608–6622.
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2012 | Journal Article | LibreCat-ID: 44963
Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate
A.S. Pensado, M. Brehm, J. Thar, A.P. Seitsonen, B. Kirchner, ChemPhysChem 13 (7) (2012) 1845–1853.
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2012 | Journal Article | LibreCat-ID: 44965
Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra
K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L.D. Site, J. Chem. Theory Comput. 8 (5) (2012) 1570–1579.
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2012 | Journal Article | LibreCat-ID: 44967
A One-Parameter Quantum Cluster Equilibrium Approach
M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, B. Kirchner, J. Chem. Phys. 137 (2012) 164107.
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2012 | Journal Article | LibreCat-ID: 44964 LibreCat | DOI
 

2012 | Journal Article | LibreCat-ID: 44966
On the Ideality of Binary Mixtures of Ionic Liquids
M. Brüssel, M. Brehm, A.S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 13204–13215.
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2011 | Journal Article | LibreCat-ID: 44962
How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide
M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner, J. Phys. Chem. B 115 (51) (2011) 15280–15288.
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2011 | Journal Article | LibreCat-ID: 44959 LibreCat | DOI
 

2011 | Journal Article | LibreCat-ID: 44961 LibreCat | DOI
 

2011 | Journal Article | LibreCat-ID: 44960
Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids
M. Brüssel, M. Brehm, T. Voigt, B. Kirchner, Phys. Chem. Chem. Phys. 13 (2011) 13617–13620.
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2011 | Journal Article | LibreCat-ID: 44958
TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories
M. Brehm, B. Kirchner, J. Chem. Inf. Model. 51 (8) (2011) 2007–2023.
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2009 | Journal Article | LibreCat-ID: 44957
Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids
J. Thar, M. Brehm, A.P. Seitsonen, B. Kirchner, J. Phys. Chem. B 113 (46) (2009) 15129–15132.
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