@article{53474,
  abstract     = {{We present a novel approach to characterize and quantify microheterogeneity and microphase separation in computer simulations of complex liquid mixtures. Our post-processing method is based on local density fluctuations of the different constituents in sampling spheres of varying size. It can be easily applied to both molecular dynamics (MD) and Monte Carlo (MC) simulations, including periodic boundary conditions. Multidimensional correlation of the density distributions yields a clear picture of the domain formation due to the subtle balance of different interactions. We apply our approach to the example of force field molecular dynamics simulations of imidazolium-based ionic liquids with different side chain lengths at different temperatures, namely 1-ethyl-3-methylimidazolium chloride, 1-hexyl-3-methylimidazolium chloride, and 1-decyl-3-methylimidazolium chloride, which are known to form distinct liquid domains. We put the results into the context of existing microheterogeneity analyses and demonstrate the advantages and sensitivity of our novel method. Furthermore, we show how to estimate the configuration entropy from our analysis, and we investigate voids in the system. The analysis has been implemented into our program package TRAVIS and is thus available as free software.}},
  author       = {{Lass, Michael and Kenter, Tobias and Plessl, Christian and Brehm, Martin}},
  issn         = {{1099-4300}},
  journal      = {{Entropy}},
  number       = {{4}},
  publisher    = {{MDPI AG}},
  title        = {{{Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations}}},
  doi          = {{10.3390/e26040322}},
  volume       = {{26}},
  year         = {{2024}},
}

@article{45013,
  author       = {{Codescu, M.-A. and Kunze, T. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}},
  journal      = {{J. Phys. Chem. Lett.}},
  pages        = {{4775--4785}},
  title        = {{{Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole}}},
  doi          = {{10.1021/acs.jpclett.3c00595}},
  volume       = {{14}},
  year         = {{2023}},
}

@article{45012,
  author       = {{Roos, E. and Sebastiani, D. and Brehm, Martin}},
  journal      = {{Phys. Chem. Chem. Phys.}},
  pages        = {{8755--8766}},
  title        = {{{A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures}}},
  doi          = {{10.1039/D2CP05636D}},
  volume       = {{25 (12)}},
  year         = {{2023}},
}

@article{45011,
  author       = {{Radicke, J. and Roos, E. and Sebastiani, D. and Brehm, Martin and Kressler, J.}},
  journal      = {{J. Polym. Sci.}},
  pages        = {{372--384}},
  title        = {{{Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose}}},
  doi          = {{10.1002/pol.20220687}},
  volume       = {{61 (5)}},
  year         = {{2023}},
}

@article{45007,
  author       = {{Yang, Y. and Cheramy, J. and Brehm, Martin and Xu, Y.}},
  journal      = {{ChemPhysChem}},
  pages        = {{e202200161}},
  title        = {{{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}}},
  doi          = {{10.1002/cphc.202200161}},
  volume       = {{23 (11)}},
  year         = {{2022}},
}

@article{45010,
  author       = {{Chahal, R. and Roy, S. and Brehm, Martin and Banerjee, S. and Bryantsev, V. and Lam, S.}},
  journal      = {{JACS Au}},
  pages        = {{2693--2702}},
  title        = {{{Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt}}},
  doi          = {{10.1021/jacsau.2c00526}},
  volume       = {{2 (12)}},
  year         = {{2022}},
}

@article{45008,
  author       = {{Taherivardanjani, S. and Blasius, J. and Brehm, Martin and Dötzer, R. and Kirchner, B.}},
  journal      = {{J. Phys. Chem. A}},
  pages        = {{7070--7083}},
  title        = {{{Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives}}},
  doi          = {{10.1021/acs.jpca.2c03133}},
  volume       = {{126 (40)}},
  year         = {{2022}},
}

@article{45009,
  author       = {{Frömbgen, T. and Blasius, J. and Alizadeh, V. and Chaumont, A. and Brehm, Martin and Kirchner, B.}},
  journal      = {{J. Chem. Inf. Model.}},
  pages        = {{5634--5644}},
  title        = {{{Cluster Analysis in Liquids: A Novel Tool in TRAVIS}}},
  doi          = {{10.1021/acs.jcim.2c01244}},
  volume       = {{62 (22)}},
  year         = {{2022}},
}

@article{45001,
  author       = {{Roos, E. and Brehm, Martin}},
  journal      = {{Phys. Chem. Chem. Phys.}},
  pages        = {{1242--1253}},
  title        = {{{A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures}}},
  doi          = {{10.1039/D0CP04537C}},
  volume       = {{23}},
  year         = {{2021}},
}

@article{45004,
  author       = {{Brehm, Martin and Thomas, M.}},
  journal      = {{Molecules}},
  pages        = {{1875}},
  title        = {{{Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations}}},
  doi          = {{10.3390/molecules26071875}},
  volume       = {{26 (7)}},
  year         = {{2021}},
}

@article{45005,
  author       = {{Roy, S. and Brehm, Martin and Sharma, S. and Wu, F. and Maltsev, D. and Halstenberg, P. and Gallington, L. and Mahurin, S. and Dai, S. and Ivanov, A. and Margulis, C. and Bryantsev, V.}},
  journal      = {{J. Phys. Chem. B}},
  pages        = {{5971--5982}},
  title        = {{{Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics}}},
  doi          = {{10.1021/acs.jpcb.1c03786}},
  volume       = {{125 (22)}},
  year         = {{2021}},
}

@article{45006,
  author       = {{Triolo, A. and Pietro, M. E. Di and Mele, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Martinelli, A. and Chater, P. and Russina, O.}},
  journal      = {{J. Chem. Phys.}},
  pages        = {{244501}},
  title        = {{{Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent}}},
  doi          = {{10.1063/5.0054048}},
  volume       = {{154}},
  year         = {{2021}},
}

@article{45003,
  author       = {{Codescu, M.-A. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}},
  journal      = {{J. Phys. Chem. A}},
  pages        = {{1845--1859}},
  title        = {{{Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate}}},
  doi          = {{10.1021/acs.jpca.0c10191}},
  volume       = {{125 (9)}},
  year         = {{2021}},
}

@article{45000,
  author       = {{Mukherjee, M. and Tripathi, D. and Brehm, Martin and Riplinger, C. and Dutta, A. K.}},
  journal      = {{J. Chem. Theory Comput.}},
  pages        = {{105--116}},
  title        = {{{Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study}}},
  doi          = {{10.1021/acs.jctc.0c00655}},
  volume       = {{17 (1)}},
  year         = {{2021}},
}

@article{45002,
  author       = {{Triolo, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Russina, O.}},
  journal      = {{J. Mol. Liq.}},
  pages        = {{115750}},
  title        = {{{Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization}}},
  doi          = {{10.1016/j.molliq.2021.115750}},
  volume       = {{331}},
  year         = {{2021}},
}

@article{44995,
  author       = {{Dreßler, C. and Kabbe, G. and Brehm, Martin and Sebastiani, D.}},
  journal      = {{J. Chem. Phys.}},
  pages        = {{164110}},
  title        = {{{Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale}}},
  doi          = {{10.1063/5.0002167}},
  volume       = {{152 (16)}},
  year         = {{2020}},
}

@article{44997,
  author       = {{Brehm, Martin and Radicke, J. and Pulst, M. and Shaabani, F. and Sebastiani, D. and Kressler, J.}},
  journal      = {{Molecules}},
  pages        = {{3539}},
  title        = {{{Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions}}},
  doi          = {{10.3390/molecules25153539}},
  volume       = {{25 (15)}},
  year         = {{2020}},
}

@article{44998,
  author       = {{Hunold, J. and Eisermann, J. and Brehm, Martin and Hinderberger, D.}},
  journal      = {{J. Phys. Chem. B}},
  pages        = {{8601--8609}},
  title        = {{{Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water}}},
  doi          = {{10.1021/acs.jpcb.0c04863}},
  volume       = {{124 (39)}},
  year         = {{2020}},
}

@article{44993,
  author       = {{Scarbath-Evers, L. and Hammer, R. and Golze, D. and Brehm, Martin and Sebastiani, D. and Widdra, W.}},
  journal      = {{Nanoscale}},
  pages        = {{3834--3845}},
  title        = {{{From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth}}},
  doi          = {{10.1039/C9NR06592J}},
  volume       = {{12}},
  year         = {{2020}},
}

@article{44994,
  author       = {{Dreßler, C. and Kabbe, G. and Brehm, Martin and Sebastiani, D.}},
  journal      = {{J. Chem. Phys.}},
  pages        = {{114114}},
  title        = {{{Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations}}},
  doi          = {{10.1063/1.5140635}},
  volume       = {{152 (11)}},
  year         = {{2020}},
}