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59 Publications
2022 | Journal Article | LibreCat-ID: 45007
Y. Yang, J. Cheramy, M. Brehm, and Y. Xu, “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, vol. 23 (11), p. e202200161, 2022, doi: 10.1002/cphc.202200161.
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2022 | Journal Article | LibreCat-ID: 45010
R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, and S. Lam, “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt,” JACS Au, vol. 2 (12), pp. 2693–2702, 2022, doi: 10.1021/jacsau.2c00526.
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2022 | Journal Article | LibreCat-ID: 45008
S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, and B. Kirchner, “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives,” J. Phys. Chem. A, vol. 126 (40), pp. 7070–7083, 2022, doi: 10.1021/acs.jpca.2c03133.
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2022 | Journal Article | LibreCat-ID: 45009
T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, and B. Kirchner, “Cluster Analysis in Liquids: A Novel Tool in TRAVIS,” J. Chem. Inf. Model., vol. 62 (22), pp. 5634–5644, 2022, doi: 10.1021/acs.jcim.2c01244.
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2021 | Journal Article | LibreCat-ID: 45001
E. Roos and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures,” Phys. Chem. Chem. Phys., vol. 23, pp. 1242–1253, 2021, doi: 10.1039/D0CP04537C.
LibreCat
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2021 | Journal Article | LibreCat-ID: 45004
M. Brehm and M. Thomas, “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations,” Molecules, vol. 26 (7), p. 1875, 2021, doi: 10.3390/molecules26071875.
LibreCat
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2021 | Journal Article | LibreCat-ID: 45005
S. Roy et al., “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics,” J. Phys. Chem. B, vol. 125 (22), pp. 5971–5982, 2021, doi: 10.1021/acs.jpcb.1c03786.
LibreCat
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2021 | Journal Article | LibreCat-ID: 45006
A. Triolo et al., “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent,” J. Chem. Phys., vol. 154, p. 244501, 2021, doi: 10.1063/5.0054048.
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2021 | Journal Article | LibreCat-ID: 45003
M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering, “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate,” J. Phys. Chem. A, vol. 125 (9), pp. 1845–1859, 2021, doi: 10.1021/acs.jpca.0c10191.
LibreCat
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2021 | Journal Article | LibreCat-ID: 45000
M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, and A. K. Dutta, “Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study,” J. Chem. Theory Comput., vol. 17 (1), pp. 105–116, 2021, doi: 10.1021/acs.jctc.0c00655.
LibreCat
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2021 | Journal Article | LibreCat-ID: 45002
A. Triolo, F. L. Celso, M. Brehm, V. D. Lisio, and O. Russina, “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization,” J. Mol. Liq., vol. 331, p. 115750, 2021, doi: 10.1016/j.molliq.2021.115750.
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2020 | Journal Article | LibreCat-ID: 44995
C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale,” J. Chem. Phys., vol. 152 (16), p. 164110, 2020, doi: 10.1063/5.0002167.
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2020 | Journal Article | LibreCat-ID: 44997
M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, and J. Kressler, “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions,” Molecules, vol. 25 (15), p. 3539, 2020, doi: 10.3390/molecules25153539.
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2020 | Journal Article | LibreCat-ID: 44998
J. Hunold, J. Eisermann, M. Brehm, and D. Hinderberger, “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water,” J. Phys. Chem. B, vol. 124 (39), pp. 8601–8609, 2020, doi: 10.1021/acs.jpcb.0c04863.
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2020 | Journal Article | LibreCat-ID: 44993
L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, and W. Widdra, “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth,” Nanoscale, vol. 12, pp. 3834–3845, 2020, doi: 10.1039/C9NR06592J.
LibreCat
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2020 | Journal Article | LibreCat-ID: 44994
C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations,” J. Chem. Phys., vol. 152 (11), p. 114114, 2020, doi: 10.1063/1.5140635.
LibreCat
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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.
LibreCat
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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.
LibreCat
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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.
LibreCat
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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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