Lass, Michael, et al. “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.”10.3390/e26040322__Entropy, vol. 26, no. 4, 322, MDPI AG, 2024, doi:10.3390/e26040322.
LibreCat: /record/53474
DOI: 10.3390/e26040322

Codescu, M. A., et al. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole.”10.1021/acs.jpclett.3c00595__J. Phys. Chem. Lett., vol. 14, 2023, pp. 4775–85, doi:10.1021/acs.jpclett.3c00595.
LibreCat: /record/45013
DOI: 10.1021/acs.jpclett.3c00595

Roos, E., et al. “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), 2023, pp. 8755–66, doi:10.1039/D2CP05636D.
LibreCat: /record/45012
DOI: 10.1039/D2CP05636D

Radicke, J., et al. “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose.”10.1002/pol.20220687__J. Polym. Sci., vol. 61 (5), 2023, pp. 372–84, doi:10.1002/pol.20220687.
LibreCat: /record/45011
DOI: 10.1002/pol.20220687

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

Chahal, R., et al. “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–Zr Molten Salt.”10.1021/jacsau.2c00526__JACS Au, vol. 2 (12), 2022, pp. 2693–702, doi:10.1021/jacsau.2c00526.
LibreCat: /record/45010
DOI: 10.1021/jacsau.2c00526

Taherivardanjani, S., et al. “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), 2022, pp. 7070–83, doi:10.1021/acs.jpca.2c03133.
LibreCat: /record/45008
DOI: 10.1021/acs.jpca.2c03133

Frömbgen, T., et al. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.”10.1021/acs.jcim.2c01244__J. Chem. Inf. Model., vol. 62 (22), 2022, pp. 5634–44, doi:10.1021/acs.jcim.2c01244.
LibreCat: /record/45009
DOI: 10.1021/acs.jcim.2c01244

Roos, E., and Martin 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, 2021, pp. 1242–53, doi:10.1039/D0CP04537C.
LibreCat: /record/45001
DOI: 10.1039/D0CP04537C

Brehm, Martin, 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), 2021, p. 1875, doi:10.3390/molecules26071875.
LibreCat: /record/45004
DOI: 10.3390/molecules26071875

Roy, S., 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), 2021, pp. 5971–82, doi:10.1021/acs.jpcb.1c03786.
LibreCat: /record/45005
DOI: 10.1021/acs.jpcb.1c03786

Triolo, A., 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, 2021, p. 244501, doi:10.1063/5.0054048.
LibreCat: /record/45006
DOI: 10.1063/5.0054048

Codescu, M. A., et al. “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), 2021, pp. 1845–59, doi:10.1021/acs.jpca.0c10191.
LibreCat: /record/45003
DOI: 10.1021/acs.jpca.0c10191

Mukherjee, M., et al. “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), 2021, pp. 105–16, doi:10.1021/acs.jctc.0c00655.
LibreCat: /record/45000
DOI: 10.1021/acs.jctc.0c00655

Triolo, A., et al. “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, 2021, p. 115750, doi:10.1016/j.molliq.2021.115750.
LibreCat: /record/45002
DOI: 10.1016/j.molliq.2021.115750

Dreßler, C., et al. “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), 2020, p. 164110, doi:10.1063/5.0002167.
LibreCat: /record/44995
DOI: 10.1063/5.0002167

Brehm, Martin, et al. “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions.”10.3390/molecules25153539__Molecules, vol. 25 (15), 2020, p. 3539, doi:10.3390/molecules25153539.
LibreCat: /record/44997
DOI: 10.3390/molecules25153539

Hunold, J., et al. “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), 2020, pp. 8601–09, doi:10.1021/acs.jpcb.0c04863.
LibreCat: /record/44998
DOI: 10.1021/acs.jpcb.0c04863

Scarbath-Evers, L., et al. “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth.”10.1039/C9NR06592J__Nanoscale, vol. 12, 2020, pp. 3834–45, doi:10.1039/C9NR06592J.
LibreCat: /record/44993
DOI: 10.1039/C9NR06592J

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