Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
59 Publications
2024 | Journal Article | LibreCat-ID: 52572
L. Köring et al., “Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements,” European Journal of Inorganic Chemistry, 2024, doi: 10.1002/ejic.202400057.
LibreCat
| DOI
2024 | Journal Article | LibreCat-ID: 53474
M. Lass, T. Kenter, C. Plessl, and M. Brehm, “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations,” Entropy, vol. 26, no. 4, Art. no. 322, 2024, doi: 10.3390/e26040322.
LibreCat
| DOI
2023 | Journal Article | LibreCat-ID: 45013
M.-A. Codescu et al., “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole,” J. Phys. Chem. Lett., vol. 14, pp. 4775–4785, 2023, doi: 10.1021/acs.jpclett.3c00595.
LibreCat
| DOI
2023 | Journal Article | LibreCat-ID: 45012
E. Roos, D. Sebastiani, and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures,” Phys. Chem. Chem. Phys., vol. 25 (12), pp. 8755–8766, 2023, doi: 10.1039/D2CP05636D.
LibreCat
| DOI
2023 | Journal Article | LibreCat-ID: 45011
J. Radicke, E. Roos, D. Sebastiani, M. Brehm, and J. Kressler, “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose,” J. Polym. Sci., vol. 61 (5), pp. 372–384, 2023, doi: 10.1002/pol.20220687.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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
| DOI
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
| DOI
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
| DOI
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.
LibreCat
| DOI
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
| DOI
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
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| DOI
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
| DOI