Lass, M., Kenter, T., Plessl, C., &; Brehm, M. (2024). Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. Entropy, 26(4), Article 322.https://doi.org/10.3390/e26040322 
LibreCat: /record/53474
DOI: 10.3390/e26040322

Codescu, M.-A., Kunze, T., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., &; Nibbering, E. T. J. (2023). Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. J. Phys. Chem. Lett., 14, 4775–4785.https://doi.org/10.1021/acs.jpclett.3c00595 
LibreCat: /record/45013
DOI: 10.1021/acs.jpclett.3c00595

Roos, E., Sebastiani, D., &; Brehm, M. (2023). A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures. Phys. Chem. Chem. Phys., 25 (12), 8755–8766.https://doi.org/10.1039/D2CP05636D 
LibreCat: /record/45012
DOI: 10.1039/D2CP05636D

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

Yang, Y., Cheramy, J., Brehm, M., &; Xu, Y. (2022). Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid”https://doi.org/10.1002/cphc.202200161__Model and ab initio Molecular Dynamics Simulations. ChemPhysChem, 23 (11), e202200161.https://doi.org/10.1002/cphc.202200161 
LibreCat: /record/45007
DOI: 10.1002/cphc.202200161

Chahal, R., Roy, S., Brehm, M., Banerjee, S., Bryantsev, V., &; Lam, S. (2022). Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–Zr Molten Salt. JACS Au, 2 (12), 2693–2702.https://doi.org/10.1021/jacsau.2c00526 
LibreCat: /record/45010
DOI: 10.1021/jacsau.2c00526

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

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

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

Brehm, M., &; Thomas, M. (2021). Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules, 26 (7), 1875.https://doi.org/10.3390/molecules26071875 
LibreCat: /record/45004
DOI: 10.3390/molecules26071875

Roy, S., Brehm, M., Sharma, S., Wu, F., Maltsev, D., Halstenberg, P., Gallington, L., Mahurin, S., Dai, S., Ivanov, A., Margulis, C., &; Bryantsev, V. (2021). Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. J. Phys. Chem. B, 125 (22), 5971–5982.https://doi.org/10.1021/acs.jpcb.1c03786 
LibreCat: /record/45005
DOI: 10.1021/acs.jpcb.1c03786

Triolo, A., Pietro, M. E. D., Mele, A., Celso, F. L., Brehm, M., Lisio, V. D., Martinelli, A., Chater, P., &; Russina, O. (2021). Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J. Chem. Phys., 154, 244501.https://doi.org/10.1063/5.0054048 
LibreCat: /record/45006
DOI: 10.1063/5.0054048

Codescu, M.-A., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., &; Nibbering, E. T. J. (2021). Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate. J. Phys. Chem. A, 125 (9), 1845–1859.https://doi.org/10.1021/acs.jpca.0c10191 
LibreCat: /record/45003
DOI: 10.1021/acs.jpca.0c10191

Mukherjee, M., Tripathi, D., Brehm, M., Riplinger, C., &; Dutta, A. K. (2021). Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study. J. Chem. Theory Comput., 17 (1), 105–116.https://doi.org/10.1021/acs.jctc.0c00655 
LibreCat: /record/45000
DOI: 10.1021/acs.jctc.0c00655

Triolo, A., Celso, F. L., Brehm, M., Lisio, V. D., &; Russina, O. (2021). Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization. J. Mol. Liq., 331, 115750.https://doi.org/10.1016/j.molliq.2021.115750 
LibreCat: /record/45002
DOI: 10.1016/j.molliq.2021.115750

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

Brehm, M., Radicke, J., Pulst, M., Shaabani, F., Sebastiani, D., &; Kressler, J. (2020). Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions. Molecules, 25 (15), 3539.https://doi.org/10.3390/molecules25153539 
LibreCat: /record/44997
DOI: 10.3390/molecules25153539

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

Scarbath-Evers, L., Hammer, R., Golze, D., Brehm, M., Sebastiani, D., &; Widdra, W. (2020). From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale, 12, 3834–3845.https://doi.org/10.1039/C9NR06592J 
LibreCat: /record/44993
DOI: 10.1039/C9NR06592J

Dreßler, C., Kabbe, G., Brehm, M., &; Sebastiani, D. (2020). Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J. Chem. Phys., 152 (11), 114114.https://doi.org/10.1063/1.5140635 
LibreCat: /record/44994
DOI: 10.1063/1.5140635