--- _id: '53474' abstract: - lang: eng text: 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. article_number: '322' author: - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm citation: ama: Lass M, Kenter T, Plessl C, Brehm M. Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. Entropy. 2024;26(4). doi:10.3390/e26040322 apa: 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 bibtex: '@article{Lass_Kenter_Plessl_Brehm_2024, title={Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations}, volume={26}, DOI={10.3390/e26040322}, number={4322}, journal={Entropy}, publisher={MDPI AG}, author={Lass, Michael and Kenter, Tobias and Plessl, Christian and Brehm, Martin}, year={2024} }' chicago: Lass, Michael, Tobias Kenter, Christian Plessl, and Martin Brehm. “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” Entropy 26, no. 4 (2024). https://doi.org/10.3390/e26040322. ieee: 'M. Lass, T. Kenter, C. Plessl, and M. Brehm, “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations,” Entropy, vol. 26, no. 4, Art. no. 322, 2024, doi: 10.3390/e26040322.' mla: 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. short: M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024). date_created: 2024-04-12T18:31:39Z date_updated: 2024-04-12T18:34:32Z department: - _id: '27' - _id: '518' - _id: '803' doi: 10.3390/e26040322 intvolume: ' 26' issue: '4' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Entropy publication_identifier: issn: - 1099-4300 publication_status: published publisher: MDPI AG status: public title: Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations type: journal_article user_id: '24135' volume: 26 year: '2024' ... --- _id: '45013' author: - first_name: M.-A. full_name: Codescu, M.-A. last_name: Codescu - first_name: T. full_name: Kunze, T. last_name: Kunze - first_name: M. full_name: Weiß, M. last_name: Weiß - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: O. full_name: Kornilov, O. last_name: Kornilov - first_name: D. full_name: Sebastiani, D. last_name: Sebastiani - first_name: E. T. J. full_name: Nibbering, E. T. J. last_name: Nibbering citation: ama: Codescu M-A, Kunze T, Weiß M, et al. Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. J Phys Chem Lett. 2023;14:4775-4785. doi:10.1021/acs.jpclett.3c00595 apa: 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 bibtex: '@article{Codescu_Kunze_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2023, title={Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole}, volume={14}, DOI={10.1021/acs.jpclett.3c00595}, journal={J. Phys. Chem. Lett.}, author={Codescu, M.-A. and Kunze, T. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}, year={2023}, pages={4775–4785} }' chicago: 'Codescu, M.-A., T. Kunze, M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole.” J. Phys. Chem. Lett. 14 (2023): 4775–85. https://doi.org/10.1021/acs.jpclett.3c00595.' ieee: 'M.-A. Codescu et al., “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole,” J. Phys. Chem. Lett., vol. 14, pp. 4775–4785, 2023, doi: 10.1021/acs.jpclett.3c00595.' mla: 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. short: M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. Lett. 14 (2023) 4775–4785. date_created: 2023-05-16T20:22:06Z date_updated: 2023-05-16T20:49:18Z department: - _id: '803' doi: 10.1021/acs.jpclett.3c00595 extern: '1' intvolume: ' 14' language: - iso: eng page: 4775-4785 publication: J. Phys. Chem. Lett. status: public title: Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole type: journal_article user_id: '100167' volume: 14 year: '2023' ... --- _id: '45012' author: - first_name: E. full_name: Roos, E. last_name: Roos - first_name: D. full_name: Sebastiani, D. last_name: Sebastiani - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm citation: ama: 'Roos E, Sebastiani D, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures. Phys Chem Chem Phys. 2023;25 (12):8755-8766. doi:10.1039/D2CP05636D' apa: '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' bibtex: '@article{Roos_Sebastiani_Brehm_2023, title={A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures}, volume={25 (12)}, DOI={10.1039/D2CP05636D}, journal={Phys. Chem. Chem. Phys.}, author={Roos, E. and Sebastiani, D. and Brehm, Martin}, year={2023}, pages={8755–8766} }' chicago: 'Roos, E., D. Sebastiani, and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys. 25 (12) (2023): 8755–66. https://doi.org/10.1039/D2CP05636D.' ieee: '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,” Phys. Chem. Chem. Phys., vol. 25 (12), pp. 8755–8766, 2023, doi: 10.1039/D2CP05636D.' mla: '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.' short: E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023) 8755–8766. date_created: 2023-05-16T20:22:06Z date_updated: 2023-05-16T20:49:07Z department: - _id: '803' doi: 10.1039/D2CP05636D extern: '1' language: - iso: eng page: 8755-8766 publication: Phys. Chem. Chem. Phys. status: public title: 'A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures' type: journal_article user_id: '100167' volume: 25 (12) year: '2023' ... --- _id: '45011' author: - first_name: J. full_name: Radicke, J. last_name: Radicke - first_name: E. full_name: Roos, E. last_name: Roos - first_name: D. full_name: Sebastiani, D. last_name: Sebastiani - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: J. full_name: Kressler, J. last_name: Kressler citation: ama: Radicke J, Roos E, Sebastiani D, Brehm M, Kressler J. Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. J Polym Sci. 2023;61 (5):372-384. doi:10.1002/pol.20220687 apa: 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 bibtex: '@article{Radicke_Roos_Sebastiani_Brehm_Kressler_2023, title={Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose}, volume={61 (5)}, DOI={10.1002/pol.20220687}, journal={J. Polym. Sci.}, author={Radicke, J. and Roos, E. and Sebastiani, D. and Brehm, Martin and Kressler, J.}, year={2023}, pages={372–384} }' chicago: 'Radicke, J., E. Roos, D. Sebastiani, Martin Brehm, and J. Kressler. “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose.” J. Polym. Sci. 61 (5) (2023): 372–84. https://doi.org/10.1002/pol.20220687.' ieee: 'J. Radicke, E. Roos, D. Sebastiani, M. Brehm, and J. Kressler, “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose,” J. Polym. Sci., vol. 61 (5), pp. 372–384, 2023, doi: 10.1002/pol.20220687.' mla: 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. short: J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci. 61 (5) (2023) 372–384. date_created: 2023-05-16T20:22:06Z date_updated: 2023-05-16T20:48:58Z department: - _id: '803' doi: 10.1002/pol.20220687 extern: '1' language: - iso: eng page: 372-384 publication: J. Polym. Sci. status: public title: Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose type: journal_article user_id: '100167' volume: 61 (5) year: '2023' ... --- _id: '45007' author: - first_name: Y. full_name: Yang, Y. last_name: Yang - first_name: J. full_name: Cheramy, J. last_name: Cheramy - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: Y. full_name: Xu, Y. last_name: Xu citation: ama: 'Yang Y, Cheramy J, Brehm M, Xu Y. 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. 2022;23 (11):e202200161. doi:10.1002/cphc.202200161' apa: '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” Model and ab initio Molecular Dynamics Simulations. ChemPhysChem, 23 (11), e202200161. https://doi.org/10.1002/cphc.202200161' bibtex: '@article{Yang_Cheramy_Brehm_Xu_2022, 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}, volume={23 (11)}, DOI={10.1002/cphc.202200161}, journal={ChemPhysChem}, author={Yang, Y. and Cheramy, J. and Brehm, Martin and Xu, Y.}, year={2022}, pages={e202200161} }' chicago: 'Yang, Y., J. Cheramy, Martin 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.” ChemPhysChem 23 (11) (2022): e202200161. https://doi.org/10.1002/cphc.202200161.' ieee: '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,” ChemPhysChem, vol. 23 (11), p. e202200161, 2022, doi: 10.1002/cphc.202200161.' mla: '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.' short: Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161. date_created: 2023-05-16T20:22:05Z date_updated: 2023-05-16T20:48:47Z department: - _id: '803' doi: 10.1002/cphc.202200161 extern: '1' language: - iso: eng page: e202200161 publication: ChemPhysChem status: public 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' type: journal_article user_id: '100167' volume: 23 (11) year: '2022' ... --- _id: '45010' author: - first_name: R. full_name: Chahal, R. last_name: Chahal - first_name: S. full_name: Roy, S. last_name: Roy - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: S. full_name: Banerjee, S. last_name: Banerjee - first_name: V. full_name: Bryantsev, V. last_name: Bryantsev - first_name: S. full_name: Lam, S. last_name: Lam citation: ama: Chahal R, Roy S, Brehm M, Banerjee S, Bryantsev V, Lam S. Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt. JACS Au. 2022;2 (12):2693-2702. doi:10.1021/jacsau.2c00526 apa: 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–ZrF4 Molten Salt. JACS Au, 2 (12), 2693–2702. https://doi.org/10.1021/jacsau.2c00526 bibtex: '@article{Chahal_Roy_Brehm_Banerjee_Bryantsev_Lam_2022, title={Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt}, volume={2 (12)}, DOI={10.1021/jacsau.2c00526}, journal={JACS Au}, author={Chahal, R. and Roy, S. and Brehm, Martin and Banerjee, S. and Bryantsev, V. and Lam, S.}, year={2022}, pages={2693–2702} }' chicago: 'Chahal, R., S. Roy, Martin Brehm, S. Banerjee, V. Bryantsev, and S. Lam. “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt.” JACS Au 2 (12) (2022): 2693–2702. https://doi.org/10.1021/jacsau.2c00526.' ieee: '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–ZrF4 Molten Salt,” JACS Au, vol. 2 (12), pp. 2693–2702, 2022, doi: 10.1021/jacsau.2c00526.' mla: 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. short: R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2 (12) (2022) 2693–2702. date_created: 2023-05-16T20:22:05Z date_updated: 2023-05-16T20:48:09Z department: - _id: '803' doi: 10.1021/jacsau.2c00526 extern: '1' language: - iso: eng page: 2693-2702 publication: JACS Au status: public title: Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt type: journal_article user_id: '100167' volume: 2 (12) year: '2022' ... --- _id: '45008' author: - first_name: S. full_name: Taherivardanjani, S. last_name: Taherivardanjani - first_name: J. full_name: Blasius, J. last_name: Blasius - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: R. full_name: Dötzer, R. last_name: Dötzer - first_name: B. full_name: Kirchner, B. last_name: Kirchner citation: ama: Taherivardanjani S, Blasius J, Brehm M, Dötzer R, Kirchner B. Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives. J Phys Chem A. 2022;126 (40):7070-7083. doi:10.1021/acs.jpca.2c03133 apa: 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 bibtex: '@article{Taherivardanjani_Blasius_Brehm_Dötzer_Kirchner_2022, title={Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives}, volume={126 (40)}, DOI={10.1021/acs.jpca.2c03133}, journal={J. Phys. Chem. A}, author={Taherivardanjani, S. and Blasius, J. and Brehm, Martin and Dötzer, R. and Kirchner, B.}, year={2022}, pages={7070–7083} }' chicago: 'Taherivardanjani, S., J. Blasius, Martin Brehm, R. Dötzer, and B. Kirchner. “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives.” J. Phys. Chem. A 126 (40) (2022): 7070–83. https://doi.org/10.1021/acs.jpca.2c03133.' ieee: 'S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, and B. Kirchner, “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives,” J. Phys. Chem. A, vol. 126 (40), pp. 7070–7083, 2022, doi: 10.1021/acs.jpca.2c03133.' mla: 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. short: S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, J. Phys. Chem. A 126 (40) (2022) 7070–7083. date_created: 2023-05-16T20:22:05Z date_updated: 2023-05-16T20:48:36Z department: - _id: '803' doi: 10.1021/acs.jpca.2c03133 extern: '1' language: - iso: eng page: 7070-7083 publication: J. Phys. Chem. A status: public title: Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives type: journal_article user_id: '100167' volume: 126 (40) year: '2022' ... --- _id: '45009' author: - first_name: T. full_name: Frömbgen, T. last_name: Frömbgen - first_name: J. full_name: Blasius, J. last_name: Blasius - first_name: V. full_name: Alizadeh, V. last_name: Alizadeh - first_name: A. full_name: Chaumont, A. last_name: Chaumont - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: B. full_name: Kirchner, B. last_name: Kirchner citation: ama: 'Frömbgen T, Blasius J, Alizadeh V, Chaumont A, Brehm M, Kirchner B. Cluster Analysis in Liquids: A Novel Tool in TRAVIS. J Chem Inf Model. 2022;62 (22):5634-5644. doi:10.1021/acs.jcim.2c01244' apa: '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' bibtex: '@article{Frömbgen_Blasius_Alizadeh_Chaumont_Brehm_Kirchner_2022, title={Cluster Analysis in Liquids: A Novel Tool in TRAVIS}, volume={62 (22)}, DOI={10.1021/acs.jcim.2c01244}, journal={J. Chem. Inf. Model.}, author={Frömbgen, T. and Blasius, J. and Alizadeh, V. and Chaumont, A. and Brehm, Martin and Kirchner, B.}, year={2022}, pages={5634–5644} }' chicago: 'Frömbgen, T., J. Blasius, V. Alizadeh, A. Chaumont, Martin Brehm, and B. Kirchner. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.” J. Chem. Inf. Model. 62 (22) (2022): 5634–44. https://doi.org/10.1021/acs.jcim.2c01244.' ieee: 'T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, and B. Kirchner, “Cluster Analysis in Liquids: A Novel Tool in TRAVIS,” J. Chem. Inf. Model., vol. 62 (22), pp. 5634–5644, 2022, doi: 10.1021/acs.jcim.2c01244.' mla: '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.' short: T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner, J. Chem. Inf. Model. 62 (22) (2022) 5634–5644. date_created: 2023-05-16T20:22:05Z date_updated: 2023-05-16T20:48:22Z department: - _id: '803' doi: 10.1021/acs.jcim.2c01244 extern: '1' language: - iso: eng page: 5634-5644 publication: J. Chem. Inf. Model. status: public title: 'Cluster Analysis in Liquids: A Novel Tool in TRAVIS' type: journal_article user_id: '100167' volume: 62 (22) year: '2022' ... --- _id: '45001' author: - first_name: E. full_name: Roos, E. last_name: Roos - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm citation: ama: 'Roos E, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. Phys Chem Chem Phys. 2021;23:1242-1253. doi:10.1039/D0CP04537C' apa: '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' bibtex: '@article{Roos_Brehm_2021, title={A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures}, volume={23}, DOI={10.1039/D0CP04537C}, journal={Phys. Chem. Chem. Phys.}, author={Roos, E. and Brehm, Martin}, year={2021}, pages={1242–1253} }' chicago: '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. 23 (2021): 1242–53. https://doi.org/10.1039/D0CP04537C.' ieee: 'E. Roos and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures,” Phys. Chem. Chem. Phys., vol. 23, pp. 1242–1253, 2021, doi: 10.1039/D0CP04537C.' mla: '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.' short: E. Roos, M. Brehm, Phys. Chem. Chem. Phys. 23 (2021) 1242–1253. date_created: 2023-05-16T20:22:04Z date_updated: 2023-05-16T20:46:48Z department: - _id: '803' doi: 10.1039/D0CP04537C extern: '1' intvolume: ' 23' language: - iso: eng page: 1242-1253 publication: Phys. Chem. Chem. Phys. status: public title: 'A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures' type: journal_article user_id: '100167' volume: 23 year: '2021' ... --- _id: '45004' author: - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: M. full_name: Thomas, M. last_name: Thomas citation: ama: Brehm M, Thomas M. Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules. 2021;26 (7):1875. doi:10.3390/molecules26071875 apa: 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 bibtex: '@article{Brehm_Thomas_2021, title={Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations}, volume={26 (7)}, DOI={10.3390/molecules26071875}, journal={Molecules}, author={Brehm, Martin and Thomas, M.}, year={2021}, pages={1875} }' chicago: 'Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” Molecules 26 (7) (2021): 1875. https://doi.org/10.3390/molecules26071875.' ieee: 'M. Brehm and M. Thomas, “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations,” Molecules, vol. 26 (7), p. 1875, 2021, doi: 10.3390/molecules26071875.' mla: 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. short: M. Brehm, M. Thomas, Molecules 26 (7) (2021) 1875. date_created: 2023-05-16T20:22:04Z date_updated: 2023-05-16T20:46:37Z department: - _id: '803' doi: 10.3390/molecules26071875 extern: '1' language: - iso: eng page: '1875' publication: Molecules status: public title: Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations type: journal_article user_id: '100167' volume: 26 (7) year: '2021' ... --- _id: '45005' author: - first_name: S. full_name: Roy, S. last_name: Roy - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: S. full_name: Sharma, S. last_name: Sharma - first_name: F. full_name: Wu, F. last_name: Wu - first_name: D. full_name: Maltsev, D. last_name: Maltsev - first_name: P. full_name: Halstenberg, P. last_name: Halstenberg - first_name: L. full_name: Gallington, L. last_name: Gallington - first_name: S. full_name: Mahurin, S. last_name: Mahurin - first_name: S. full_name: Dai, S. last_name: Dai - first_name: A. full_name: Ivanov, A. last_name: Ivanov - first_name: C. full_name: Margulis, C. last_name: Margulis - first_name: V. full_name: Bryantsev, V. last_name: Bryantsev citation: ama: Roy S, Brehm M, Sharma S, et al. Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. J Phys Chem B. 2021;125 (22):5971-5982. doi:10.1021/acs.jpcb.1c03786 apa: 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 bibtex: '@article{Roy_Brehm_Sharma_Wu_Maltsev_Halstenberg_Gallington_Mahurin_Dai_Ivanov_et al._2021, title={Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics}, volume={125 (22)}, DOI={10.1021/acs.jpcb.1c03786}, journal={J. Phys. Chem. B}, 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 et al.}, year={2021}, pages={5971–5982} }' chicago: 'Roy, S., Martin Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.” J. Phys. Chem. B 125 (22) (2021): 5971–82. https://doi.org/10.1021/acs.jpcb.1c03786.' ieee: 'S. Roy 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), pp. 5971–5982, 2021, doi: 10.1021/acs.jpcb.1c03786.' mla: 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. short: S. Roy, M. Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, S. Mahurin, S. Dai, A. Ivanov, C. Margulis, V. Bryantsev, J. Phys. Chem. B 125 (22) (2021) 5971–5982. date_created: 2023-05-16T20:22:05Z date_updated: 2023-05-16T20:47:57Z department: - _id: '803' doi: 10.1021/acs.jpcb.1c03786 extern: '1' language: - iso: eng page: 5971-5982 publication: J. Phys. Chem. B status: public title: Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics type: journal_article user_id: '100167' volume: 125 (22) year: '2021' ... --- _id: '45006' author: - first_name: A. full_name: Triolo, A. last_name: Triolo - first_name: M. E. Di full_name: Pietro, M. E. Di last_name: Pietro - first_name: A. full_name: Mele, A. last_name: Mele - first_name: F. Lo full_name: Celso, F. Lo last_name: Celso - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: V. Di full_name: Lisio, V. Di last_name: Lisio - first_name: A. full_name: Martinelli, A. last_name: Martinelli - first_name: P. full_name: Chater, P. last_name: Chater - first_name: O. full_name: Russina, O. last_name: Russina citation: ama: Triolo A, Pietro MED, Mele A, et al. Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J Chem Phys. 2021;154:244501. doi:10.1063/5.0054048 apa: 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 bibtex: '@article{Triolo_Pietro_Mele_Celso_Brehm_Lisio_Martinelli_Chater_Russina_2021, title={Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent}, volume={154}, DOI={10.1063/5.0054048}, journal={J. Chem. Phys.}, 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.}, year={2021}, pages={244501} }' chicago: 'Triolo, A., M. E. Di Pietro, A. Mele, F. Lo Celso, Martin Brehm, V. Di Lisio, A. Martinelli, P. Chater, and O. Russina. “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.” J. Chem. Phys. 154 (2021): 244501. https://doi.org/10.1063/5.0054048.' ieee: 'A. Triolo et al., “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent,” J. Chem. Phys., vol. 154, p. 244501, 2021, doi: 10.1063/5.0054048.' mla: 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. short: A. Triolo, M.E.D. Pietro, A. Mele, F.L. Celso, M. Brehm, V.D. Lisio, A. Martinelli, P. Chater, O. Russina, J. Chem. Phys. 154 (2021) 244501. date_created: 2023-05-16T20:22:05Z date_updated: 2023-05-16T20:47:42Z department: - _id: '803' doi: 10.1063/5.0054048 extern: '1' intvolume: ' 154' language: - iso: eng page: '244501' publication: J. Chem. Phys. status: public title: Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent type: journal_article user_id: '100167' volume: 154 year: '2021' ... --- _id: '45003' author: - first_name: M.-A. full_name: Codescu, M.-A. last_name: Codescu - first_name: M. full_name: Weiß, M. last_name: Weiß - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: O. full_name: Kornilov, O. last_name: Kornilov - first_name: D. full_name: Sebastiani, D. last_name: Sebastiani - first_name: E. T. J. full_name: Nibbering, E. T. J. last_name: Nibbering citation: ama: Codescu M-A, Weiß M, Brehm M, Kornilov O, Sebastiani D, Nibbering ETJ. Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate. J Phys Chem A. 2021;125 (9):1845-1859. doi:10.1021/acs.jpca.0c10191 apa: 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 bibtex: '@article{Codescu_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2021, title={Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate}, volume={125 (9)}, DOI={10.1021/acs.jpca.0c10191}, journal={J. Phys. Chem. A}, author={Codescu, M.-A. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}, year={2021}, pages={1845–1859} }' chicago: 'Codescu, M.-A., M. Weiß, Martin 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.” J. Phys. Chem. A 125 (9) (2021): 1845–59. https://doi.org/10.1021/acs.jpca.0c10191.' ieee: '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,” J. Phys. Chem. A, vol. 125 (9), pp. 1845–1859, 2021, doi: 10.1021/acs.jpca.0c10191.' mla: 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. short: M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. A 125 (9) (2021) 1845–1859. date_created: 2023-05-16T20:22:04Z date_updated: 2023-05-16T20:47:16Z department: - _id: '803' doi: 10.1021/acs.jpca.0c10191 extern: '1' language: - iso: eng page: 1845-1859 publication: J. Phys. Chem. A status: public title: Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate type: journal_article user_id: '100167' volume: 125 (9) year: '2021' ... --- _id: '45000' author: - first_name: M. full_name: Mukherjee, M. last_name: Mukherjee - first_name: D. full_name: Tripathi, D. last_name: Tripathi - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: C. full_name: Riplinger, C. last_name: Riplinger - first_name: A. K. full_name: Dutta, A. K. last_name: Dutta citation: ama: 'Mukherjee M, Tripathi D, Brehm M, Riplinger C, Dutta AK. Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study. J Chem Theory Comput. 2021;17 (1):105-116. doi:10.1021/acs.jctc.0c00655' apa: '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' bibtex: '@article{Mukherjee_Tripathi_Brehm_Riplinger_Dutta_2021, title={Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study}, volume={17 (1)}, DOI={10.1021/acs.jctc.0c00655}, journal={J. Chem. Theory Comput.}, author={Mukherjee, M. and Tripathi, D. and Brehm, Martin and Riplinger, C. and Dutta, A. K.}, year={2021}, pages={105–116} }' chicago: 'Mukherjee, M., D. Tripathi, Martin 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.” J. Chem. Theory Comput. 17 (1) (2021): 105–16. https://doi.org/10.1021/acs.jctc.0c00655.' ieee: '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,” J. Chem. Theory Comput., vol. 17 (1), pp. 105–116, 2021, doi: 10.1021/acs.jctc.0c00655.' mla: '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.' short: M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, A.K. Dutta, J. Chem. Theory Comput. 17 (1) (2021) 105–116. date_created: 2023-05-16T20:22:04Z date_updated: 2023-05-16T20:47:30Z department: - _id: '803' doi: 10.1021/acs.jctc.0c00655 extern: '1' language: - iso: eng page: 105-116 publication: J. Chem. Theory Comput. status: public title: 'Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study' type: journal_article user_id: '100167' volume: 17 (1) year: '2021' ... --- _id: '45002' author: - first_name: A. full_name: Triolo, A. last_name: Triolo - first_name: F. Lo full_name: Celso, F. Lo last_name: Celso - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: V. Di full_name: Lisio, V. Di last_name: Lisio - first_name: O. full_name: Russina, O. last_name: Russina citation: ama: 'Triolo A, Celso FL, Brehm M, Lisio VD, Russina O. Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization. J Mol Liq. 2021;331:115750. doi:10.1016/j.molliq.2021.115750' apa: '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' bibtex: '@article{Triolo_Celso_Brehm_Lisio_Russina_2021, title={Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization}, volume={331}, DOI={10.1016/j.molliq.2021.115750}, journal={J. Mol. Liq.}, author={Triolo, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Russina, O.}, year={2021}, pages={115750} }' chicago: 'Triolo, A., F. Lo Celso, Martin Brehm, V. Di Lisio, and O. Russina. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq. 331 (2021): 115750. https://doi.org/10.1016/j.molliq.2021.115750.' ieee: '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,” J. Mol. Liq., vol. 331, p. 115750, 2021, doi: 10.1016/j.molliq.2021.115750.' mla: '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.' short: A. Triolo, F.L. Celso, M. Brehm, V.D. Lisio, O. Russina, J. Mol. Liq. 331 (2021) 115750. date_created: 2023-05-16T20:22:04Z date_updated: 2023-05-16T20:47:02Z department: - _id: '803' doi: 10.1016/j.molliq.2021.115750 extern: '1' intvolume: ' 331' language: - iso: eng page: '115750' publication: J. Mol. Liq. status: public title: 'Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization' type: journal_article user_id: '100167' volume: 331 year: '2021' ... --- _id: '44995' author: - first_name: C. full_name: Dreßler, C. last_name: Dreßler - first_name: G. full_name: Kabbe, G. last_name: Kabbe - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: D. full_name: Sebastiani, D. last_name: Sebastiani citation: ama: Dreßler C, Kabbe G, Brehm M, Sebastiani D. Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale. J Chem Phys. 2020;152 (16):164110. doi:10.1063/5.0002167 apa: Dreßler, C., Kabbe, G., Brehm, M., & Sebastiani, D. (2020). Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale. J. Chem. Phys., 152 (16), 164110. https://doi.org/10.1063/5.0002167 bibtex: '@article{Dreßler_Kabbe_Brehm_Sebastiani_2020, title={Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale}, volume={152 (16)}, DOI={10.1063/5.0002167}, journal={J. Chem. Phys.}, author={Dreßler, C. and Kabbe, G. and Brehm, Martin and Sebastiani, D.}, year={2020}, pages={164110} }' chicago: 'Dreßler, C., G. Kabbe, Martin Brehm, and D. Sebastiani. “Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale.” J. Chem. Phys. 152 (16) (2020): 164110. https://doi.org/10.1063/5.0002167.' ieee: 'C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “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), p. 164110, 2020, doi: 10.1063/5.0002167.' mla: 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. short: C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (16) (2020) 164110. date_created: 2023-05-16T20:22:03Z date_updated: 2023-05-16T20:45:56Z department: - _id: '803' doi: 10.1063/5.0002167 extern: '1' language: - iso: eng page: '164110' publication: J. Chem. Phys. status: public title: Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale type: journal_article user_id: '100167' volume: 152 (16) year: '2020' ... --- _id: '44997' author: - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: J. full_name: Radicke, J. last_name: Radicke - first_name: M. full_name: Pulst, M. last_name: Pulst - first_name: F. full_name: Shaabani, F. last_name: Shaabani - first_name: D. full_name: Sebastiani, D. last_name: Sebastiani - first_name: J. full_name: Kressler, J. last_name: Kressler citation: ama: Brehm M, Radicke J, Pulst M, Shaabani F, Sebastiani D, Kressler J. Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions. Molecules. 2020;25 (15):3539. doi:10.3390/molecules25153539 apa: 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 bibtex: '@article{Brehm_Radicke_Pulst_Shaabani_Sebastiani_Kressler_2020, title={Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions}, volume={25 (15)}, DOI={10.3390/molecules25153539}, journal={Molecules}, author={Brehm, Martin and Radicke, J. and Pulst, M. and Shaabani, F. and Sebastiani, D. and Kressler, J.}, year={2020}, pages={3539} }' chicago: 'Brehm, Martin, 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.” Molecules 25 (15) (2020): 3539. https://doi.org/10.3390/molecules25153539.' ieee: '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,” Molecules, vol. 25 (15), p. 3539, 2020, doi: 10.3390/molecules25153539.' mla: 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. short: M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler, Molecules 25 (15) (2020) 3539. date_created: 2023-05-16T20:22:03Z date_updated: 2023-05-16T20:45:41Z department: - _id: '803' doi: 10.3390/molecules25153539 extern: '1' language: - iso: eng page: '3539' publication: Molecules status: public title: Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions type: journal_article user_id: '100167' volume: 25 (15) year: '2020' ... --- _id: '44998' author: - first_name: J. full_name: Hunold, J. last_name: Hunold - first_name: J. full_name: Eisermann, J. last_name: Eisermann - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: D. full_name: Hinderberger, D. last_name: Hinderberger citation: ama: Hunold J, Eisermann J, Brehm M, Hinderberger D. Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water. J Phys Chem B. 2020;124 (39):8601-8609. doi:10.1021/acs.jpcb.0c04863 apa: 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 bibtex: '@article{Hunold_Eisermann_Brehm_Hinderberger_2020, title={Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water}, volume={124 (39)}, DOI={10.1021/acs.jpcb.0c04863}, journal={J. Phys. Chem. B}, author={Hunold, J. and Eisermann, J. and Brehm, Martin and Hinderberger, D.}, year={2020}, pages={8601–8609} }' chicago: 'Hunold, J., J. Eisermann, Martin Brehm, and D. Hinderberger. “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water.” J. Phys. Chem. B 124 (39) (2020): 8601–9. https://doi.org/10.1021/acs.jpcb.0c04863.' ieee: 'J. Hunold, J. Eisermann, M. Brehm, and D. Hinderberger, “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water,” J. Phys. Chem. B, vol. 124 (39), pp. 8601–8609, 2020, doi: 10.1021/acs.jpcb.0c04863.' mla: 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. short: J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger, J. Phys. Chem. B 124 (39) (2020) 8601–8609. date_created: 2023-05-16T20:22:04Z date_updated: 2023-05-16T20:46:21Z department: - _id: '803' doi: 10.1021/acs.jpcb.0c04863 extern: '1' language: - iso: eng page: 8601-8609 publication: J. Phys. Chem. B status: public title: Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water type: journal_article user_id: '100167' volume: 124 (39) year: '2020' ... --- _id: '44993' author: - first_name: L. full_name: Scarbath-Evers, L. last_name: Scarbath-Evers - first_name: R. full_name: Hammer, R. last_name: Hammer - first_name: D. full_name: Golze, D. last_name: Golze - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: D. full_name: Sebastiani, D. last_name: Sebastiani - first_name: W. full_name: Widdra, W. last_name: Widdra citation: ama: 'Scarbath-Evers L, Hammer R, Golze D, Brehm M, Sebastiani D, Widdra W. From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale. 2020;12:3834-3845. doi:10.1039/C9NR06592J' apa: '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' bibtex: '@article{Scarbath-Evers_Hammer_Golze_Brehm_Sebastiani_Widdra_2020, title={From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth}, volume={12}, DOI={10.1039/C9NR06592J}, journal={Nanoscale}, author={Scarbath-Evers, L. and Hammer, R. and Golze, D. and Brehm, Martin and Sebastiani, D. and Widdra, W.}, year={2020}, pages={3834–3845} }' chicago: 'Scarbath-Evers, L., R. Hammer, D. Golze, Martin Brehm, D. Sebastiani, and W. Widdra. “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth.” Nanoscale 12 (2020): 3834–45. https://doi.org/10.1039/C9NR06592J.' ieee: '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,” Nanoscale, vol. 12, pp. 3834–3845, 2020, doi: 10.1039/C9NR06592J.' mla: '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.' short: L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra, Nanoscale 12 (2020) 3834–3845. date_created: 2023-05-16T20:22:03Z date_updated: 2023-05-16T20:45:28Z department: - _id: '803' doi: 10.1039/C9NR06592J extern: '1' intvolume: ' 12' language: - iso: eng page: 3834-3845 publication: Nanoscale status: public title: 'From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth' type: journal_article user_id: '100167' volume: 12 year: '2020' ... --- _id: '44994' author: - first_name: C. full_name: Dreßler, C. last_name: Dreßler - first_name: G. full_name: Kabbe, G. last_name: Kabbe - first_name: Martin full_name: Brehm, Martin id: '100167' last_name: Brehm - first_name: D. full_name: Sebastiani, D. last_name: Sebastiani citation: ama: Dreßler C, Kabbe G, Brehm M, Sebastiani D. Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J Chem Phys. 2020;152 (11):114114. doi:10.1063/1.5140635 apa: 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 bibtex: '@article{Dreßler_Kabbe_Brehm_Sebastiani_2020, title={Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations}, volume={152 (11)}, DOI={10.1063/1.5140635}, journal={J. Chem. Phys.}, author={Dreßler, C. and Kabbe, G. and Brehm, Martin and Sebastiani, D.}, year={2020}, pages={114114} }' chicago: 'Dreßler, C., G. Kabbe, Martin Brehm, and D. Sebastiani. “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations.” J. Chem. Phys. 152 (11) (2020): 114114. https://doi.org/10.1063/1.5140635.' ieee: 'C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations,” J. Chem. Phys., vol. 152 (11), p. 114114, 2020, doi: 10.1063/1.5140635.' mla: 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. short: C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (11) (2020) 114114. date_created: 2023-05-16T20:22:03Z date_updated: 2023-05-16T20:44:54Z department: - _id: '803' doi: 10.1063/1.5140635 extern: '1' language: - iso: eng page: '114114' publication: J. Chem. Phys. status: public title: Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations type: journal_article user_id: '100167' volume: 152 (11) year: '2020' ...