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58 Publications
2024 | Journal Article | LibreCat-ID: 53474
Lass, Michael, et al. “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” Entropy, vol. 26, no. 4, 322, MDPI AG, 2024, doi:10.3390/e26040322.
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2023 | Journal Article | LibreCat-ID: 45013
Codescu, M. A., et al. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole.” J. Phys. Chem. Lett., vol. 14, 2023, pp. 4775–85, doi:10.1021/acs.jpclett.3c00595.
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2023 | Journal Article | LibreCat-ID: 45012
Roos, E., et al. “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), 2023, pp. 8755–66, doi:10.1039/D2CP05636D.
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2023 | Journal Article | LibreCat-ID: 45011
Radicke, J., et al. “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose.” J. Polym. Sci., vol. 61 (5), 2023, pp. 372–84, doi:10.1002/pol.20220687.
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2022 | Journal Article | LibreCat-ID: 45007
Yang, Y., et al. “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), 2022, p. e202200161, doi:10.1002/cphc.202200161.
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2022 | Journal Article | LibreCat-ID: 45010
Chahal, R., et al. “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt.” JACS Au, vol. 2 (12), 2022, pp. 2693–702, doi:10.1021/jacsau.2c00526.
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2022 | Journal Article | LibreCat-ID: 45008
Taherivardanjani, S., et al. “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives.” J. Phys. Chem. A, vol. 126 (40), 2022, pp. 7070–83, doi:10.1021/acs.jpca.2c03133.
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2022 | Journal Article | LibreCat-ID: 45009
Frömbgen, T., et al. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.” J. Chem. Inf. Model., vol. 62 (22), 2022, pp. 5634–44, doi:10.1021/acs.jcim.2c01244.
LibreCat
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2021 | Journal Article | LibreCat-ID: 45001
Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys., vol. 23, 2021, pp. 1242–53, doi:10.1039/D0CP04537C.
LibreCat
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2021 | Journal Article | LibreCat-ID: 45004
Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” Molecules, vol. 26 (7), 2021, p. 1875, doi:10.3390/molecules26071875.
LibreCat
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2021 | Journal Article | LibreCat-ID: 45005
Roy, S., 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), 2021, pp. 5971–82, doi:10.1021/acs.jpcb.1c03786.
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2021 | Journal Article | LibreCat-ID: 45006
Triolo, A., et al. “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.” J. Chem. Phys., vol. 154, 2021, p. 244501, doi:10.1063/5.0054048.
LibreCat
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2021 | Journal Article | LibreCat-ID: 45003
Codescu, M. A., et al. “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” J. Phys. Chem. A, vol. 125 (9), 2021, pp. 1845–59, doi:10.1021/acs.jpca.0c10191.
LibreCat
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2021 | Journal Article | LibreCat-ID: 45000
Mukherjee, M., et al. “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), 2021, pp. 105–16, doi:10.1021/acs.jctc.0c00655.
LibreCat
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2021 | Journal Article | LibreCat-ID: 45002
Triolo, A., et al. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq., vol. 331, 2021, p. 115750, doi:10.1016/j.molliq.2021.115750.
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2020 | Journal Article | LibreCat-ID: 44995
Dreßler, C., et al. “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), 2020, p. 164110, doi:10.1063/5.0002167.
LibreCat
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2020 | Journal Article | LibreCat-ID: 44997
Brehm, Martin, et al. “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions.” Molecules, vol. 25 (15), 2020, p. 3539, doi:10.3390/molecules25153539.
LibreCat
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2020 | Journal Article | LibreCat-ID: 44998
Hunold, J., et al. “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water.” J. Phys. Chem. B, vol. 124 (39), 2020, pp. 8601–09, doi:10.1021/acs.jpcb.0c04863.
LibreCat
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2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers, L., et al. “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth.” Nanoscale, vol. 12, 2020, pp. 3834–45, doi:10.1039/C9NR06592J.
LibreCat
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2020 | Journal Article | LibreCat-ID: 44994
Dreßler, C., et al. “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations.” J. Chem. Phys., vol. 152 (11), 2020, p. 114114, doi:10.1063/1.5140635.
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