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58 Publications


2024 | Journal Article | LibreCat-ID: 53474
Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations
M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).
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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
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
Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161.
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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
Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations
M. Brehm, M. Thomas, Molecules 26 (7) (2021) 1875.
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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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