M. Lass, T. Kenter, C. Plessl, and M. Brehm, “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations,”10.3390/e26040322__Entropy, vol. 26, no. 4, Art. no. 322, 2024, doi:10.3390/e26040322 .
LibreCat: /record/53474
DOI: 10.3390/e26040322

M.-A. Codescu et al., “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole,”10.1021/acs.jpclett.3c00595__J. Phys. Chem. Lett., vol. 14, pp. 4775–4785, 2023, doi:10.1021/acs.jpclett.3c00595 .
LibreCat: /record/45013
DOI: 10.1021/acs.jpclett.3c00595

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,”10.1039/D2CP05636D__Phys. Chem. Chem. Phys., vol. 25 (12), pp. 8755–8766, 2023, doi:10.1039/D2CP05636D .
LibreCat: /record/45012
DOI: 10.1039/D2CP05636D

J. Radicke, E. Roos, D. Sebastiani, M. Brehm, and J. Kressler, “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose,”10.1002/pol.20220687__J. Polym. Sci., vol. 61 (5), pp. 372–384, 2023, doi:10.1002/pol.20220687 .
LibreCat: /record/45011
DOI: 10.1002/pol.20220687

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,”10.1002/cphc.202200161__ChemPhysChem, vol. 23 (11), p. e202200161, 2022, doi:10.1002/cphc.202200161 .
LibreCat: /record/45007
DOI: 10.1002/cphc.202200161

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–Zr Molten Salt,”10.1021/jacsau.2c00526__JACS Au, vol. 2 (12), pp. 2693–2702, 2022, doi:10.1021/jacsau.2c00526 .
LibreCat: /record/45010
DOI: 10.1021/jacsau.2c00526

S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, and B. Kirchner, “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives,”10.1021/acs.jpca.2c03133__J. Phys. Chem. A, vol. 126 (40), pp. 7070–7083, 2022, doi:10.1021/acs.jpca.2c03133 .
LibreCat: /record/45008
DOI: 10.1021/acs.jpca.2c03133

T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, and B. Kirchner, “Cluster Analysis in Liquids: A Novel Tool in TRAVIS,”10.1021/acs.jcim.2c01244__J. Chem. Inf. Model., vol. 62 (22), pp. 5634–5644, 2022, doi:10.1021/acs.jcim.2c01244 .
LibreCat: /record/45009
DOI: 10.1021/acs.jcim.2c01244

E. Roos and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures,”10.1039/D0CP04537C__Phys. Chem. Chem. Phys., vol. 23, pp. 1242–1253, 2021, doi:10.1039/D0CP04537C .
LibreCat: /record/45001
DOI: 10.1039/D0CP04537C

M. Brehm and M. Thomas, “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations,”10.3390/molecules26071875__Molecules, vol. 26 (7), p. 1875, 2021, doi:10.3390/molecules26071875 .
LibreCat: /record/45004
DOI: 10.3390/molecules26071875

S. Roy et al., “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics,”10.1021/acs.jpcb.1c03786__J. Phys. Chem. B, vol. 125 (22), pp. 5971–5982, 2021, doi:10.1021/acs.jpcb.1c03786 .
LibreCat: /record/45005
DOI: 10.1021/acs.jpcb.1c03786

A. Triolo et al., “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent,”10.1063/5.0054048__J. Chem. Phys., vol. 154, p. 244501, 2021, doi:10.1063/5.0054048 .
LibreCat: /record/45006
DOI: 10.1063/5.0054048

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,”10.1021/acs.jpca.0c10191__J. Phys. Chem. A, vol. 125 (9), pp. 1845–1859, 2021, doi:10.1021/acs.jpca.0c10191 .
LibreCat: /record/45003
DOI: 10.1021/acs.jpca.0c10191

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,”10.1021/acs.jctc.0c00655__J. Chem. Theory Comput., vol. 17 (1), pp. 105–116, 2021, doi:10.1021/acs.jctc.0c00655 .
LibreCat: /record/45000
DOI: 10.1021/acs.jctc.0c00655

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,”10.1016/j.molliq.2021.115750__J. Mol. Liq., vol. 331, p. 115750, 2021, doi:10.1016/j.molliq.2021.115750 .
LibreCat: /record/45002
DOI: 10.1016/j.molliq.2021.115750

C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsPO4 on the Micrometer and Microsecond Scale,”10.1063/5.0002167__J. Chem. Phys., vol. 152 (16), p. 164110, 2020, doi:10.1063/5.0002167 .
LibreCat: /record/44995
DOI: 10.1063/5.0002167

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,”10.3390/molecules25153539__Molecules, vol. 25 (15), p. 3539, 2020, doi:10.3390/molecules25153539 .
LibreCat: /record/44997
DOI: 10.3390/molecules25153539

J. Hunold, J. Eisermann, M. Brehm, and D. Hinderberger, “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water,”10.1021/acs.jpcb.0c04863__J. Phys. Chem. B, vol. 124 (39), pp. 8601–8609, 2020, doi:10.1021/acs.jpcb.0c04863 .
LibreCat: /record/44998
DOI: 10.1021/acs.jpcb.0c04863

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,”10.1039/C9NR06592J__Nanoscale, vol. 12, pp. 3834–3845, 2020, doi:10.1039/C9NR06592J .
LibreCat: /record/44993
DOI: 10.1039/C9NR06592J

C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations,”10.1063/1.5140635__J. Chem. Phys., vol. 152 (11), p. 114114, 2020, doi:10.1063/1.5140635 .
LibreCat: /record/44994
DOI: 10.1063/1.5140635