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58 Publications
2024 | Journal Article | LibreCat-ID: 53474
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.
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2023 | Journal Article | LibreCat-ID: 45013
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.
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2023 | Journal Article | LibreCat-ID: 45012
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.
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2023 | Journal Article | LibreCat-ID: 45011
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.
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2022 | Journal Article | LibreCat-ID: 45007
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.
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2022 | Journal Article | LibreCat-ID: 45010
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.
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2022 | Journal Article | LibreCat-ID: 45008
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.
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2022 | Journal Article | LibreCat-ID: 45009
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.
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2021 | Journal Article | LibreCat-ID: 45001
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.
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2021 | Journal Article | LibreCat-ID: 45004
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.
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2021 | Journal Article | LibreCat-ID: 45005
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.
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2021 | Journal Article | LibreCat-ID: 45006
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.
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2021 | Journal Article | LibreCat-ID: 45003
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.
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2021 | Journal Article | LibreCat-ID: 45000
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.
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2021 | Journal Article | LibreCat-ID: 45002
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.
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2020 | Journal Article | LibreCat-ID: 44995
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.
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2020 | Journal Article | LibreCat-ID: 44997
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.
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2020 | Journal Article | LibreCat-ID: 44998
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.
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2020 | Journal Article | LibreCat-ID: 44993
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.
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2020 | Journal Article | LibreCat-ID: 44994
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.
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2020 | Journal Article | LibreCat-ID: 44999
Weiß, M., and Martin Brehm. “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence.” Molecules, vol. 25 (24), 2020, p. 5861, doi:10.3390/molecules25245861.
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2020 | Journal Article | LibreCat-ID: 44996
Brehm, Martin, et al. “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation.” J. Chem. Phys., vol. 152 (16), 2020, p. 164105, doi:10.1063/5.0005078.
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2019 | Journal Article | LibreCat-ID: 44992
Brehm, Martin, and M. Thomas. “Computing Bulk Phase Resonance Raman Spectra from Ab Initio Molecular Dynamics and Real-Time TDDFT.” J. Chem. Theory Comput., vol. 15 (7), 2019, pp. 3901–05, doi:10.1021/acs.jctc.9b00512.
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2019 | Journal Article | LibreCat-ID: 44991
Brehm, Martin, et al. “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents.” J. Phys. Chem. B, vol. 123 (18), 2019, pp. 3994–4003, doi:10.1021/acs.jpcb.8b12082.
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2018 | Journal Article | LibreCat-ID: 44989
Cerajewski, U., et al. “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl] / Urea Mixtures.” Phys. Chem. Chem. Phys., vol. 20, 2018, pp. 29591–600, doi:10.1039/C8CP04912B.
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2018 | Journal Article | LibreCat-ID: 44986
Gehrke, S., et al. “Structure and Lifetimes in Ionic Liquids and Their Mixtures.” Faraday Discuss., vol. 206, 2018, pp. 219–45, doi:10.1039/C7FD00166E.
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2018 | Journal Article | LibreCat-ID: 44988
Pylaeva, S., et al. “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects.” Sci. Rep., vol. 8, 2018, p. 13626, doi:10.1038/s41598-018-31935-z.
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2018 | Journal Article | LibreCat-ID: 44990
Brehm, Martin, and M. Thomas. “An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data.” J. Chem. Inf. Model., vol. 58 (10), 2018, pp. 2092–107, doi:10.1021/acs.jcim.8b00501.
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2018 | Journal Article | LibreCat-ID: 44987
Brehm, Martin, and D. Sebastiani. “Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate.” J. Chem. Phys., vol. 148, 2018, p. 193802, doi:10.1063/1.5010342.
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2017 | Journal Article | LibreCat-ID: 44983
Brehm, Martin, et al. “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers.” J. Phys. Chem. B, vol. 121 (35), 2017, pp. 8311–21, doi:10.1021/acs.jpcb.7b06520.
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2017 | Journal Article | LibreCat-ID: 44982
Brehm, Martin, and M. Thomas. “Computing Bulk Phase Raman Optical Activity Spectra from Ab Initio Molecular Dynamics Simulations.” J. Phys. Chem. Lett., vol. 8 (14), 2017, pp. 3409–14, doi:10.1021/acs.jpclett.7b01616.
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2017 | Journal Article | LibreCat-ID: 44981
Slawik, C., et al. “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls.” Environ. Sci. Technol., vol. 51 (7), 2017, pp. 4018–26, doi:10.1021/acs.est.6b04981.
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2017 | Journal Article | LibreCat-ID: 44985
Brehm, Martin, et al. “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.” Adv. Exp. Med. Biol., vol. 947, 2017, pp. 257–301, doi:10.1007/978-3-319-47754-1_9.
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2017 | Journal Article | LibreCat-ID: 45183
Peschel, Christopher, et al. “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7).” Polymers, vol. 9, no. 9, 445, MDPI AG, 2017, doi:10.3390/polym9090445.
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2015 | Journal Article | LibreCat-ID: 44980
Cooper, M., et al. “Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling.” Environ. Sci. Technol., vol. 49 (10), 2015, pp. 6018–28, doi:10.1021/acs.est.5b00303.
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2015 | Journal Article | LibreCat-ID: 44977
Hollóczki, O., et al. “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures.” ChemPhysChem, vol. 16 (15), 2015, pp. 3325–33, doi:10.1002/cphc.201500473.
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2015 | Journal Article | LibreCat-ID: 44978
Brehm, Martin, et al. “Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids.” ChemPhysChem, vol. 16 (15), 2015, pp. 3271–77, doi:10.1002/cphc.201500471.
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2015 | Journal Article | LibreCat-ID: 44979
Thomas, M., et al. “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra.” Phys. Chem. Chem. Phys., vol. 17, 2015, pp. 3207–13, doi:10.1039/C4CP05272B.
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2014 | Journal Article | LibreCat-ID: 44976
Stark, A., et al. “A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures.” Top. Curr. Chem., vol. 351, 2014, pp. 149–87, doi:10.1007/128_2013_485.
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2014 | Journal Article | LibreCat-ID: 44975
Thomas, M., et al. “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and Its Mixtures.” J. Chem. Phys., vol. 141, 2014, p. 024510, doi:10.1063/1.4887082.
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2014 | Journal Article | LibreCat-ID: 44974
Giernoth, R., et al. “Interactions in Ionic Liquids Probed by in Situ NMR Spectroscopy.” J. Mol. Liq., vol. 192, 2014, pp. 55–58, doi:10.1016/j.molliq.2013.07.010.
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2014 | Journal Article | LibreCat-ID: 44973
Zahn, S., et al. “Understanding Ionic Liquids from Theoretical Methods.” J. Mol. Liq., vol. 192, 2014, pp. 71–76, doi:10.1016/j.molliq.2013.08.015.
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2014 | Journal Article | LibreCat-ID: 44972
Thomas, M., et al. “How Can a Carbene Be Active in an Ionic Liquid?” Chem. Eur. J, vol. 20 (6), 2014, pp. 1622–29, doi:10.1002/chem.201303329.
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2013 | Journal Article | LibreCat-ID: 44969
Brehm, Martin, et al. “Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive Ab Initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2.” Z. Phys. Chem., vol. 227, 2013, pp. 177–203, doi:10.1524/zpch.2012.0327.
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2013 | Journal Article | LibreCat-ID: 44971
Malberg, F., et al. “Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate.” Phys. Chem. Chem. Phys., vol. 15, 2013, pp. 18424–36, doi:10.1039/C3CP52966E.
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2013 | Journal Article | LibreCat-ID: 44968
Hollóczki, O., et al. “Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?” J. Phys. Chem. B, vol. 117 (19), 2013, pp. 5898–907, doi:10.1021/jp4004399.
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2013 | Journal Article | LibreCat-ID: 44970
Thomas, M., et al. “Computing Vibrational Spectra from Ab Initio Molecular Dynamics.” Phys. Chem. Chem. Phys., vol. 15, 2013, pp. 6608–22, doi:10.1039/C3CP44302G.
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2012 | Journal Article | LibreCat-ID: 44963
Pensado, A. S., et al. “Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate.” ChemPhysChem, vol. 13 (7), 2012, pp. 1845–53, doi:10.1002/cphc.201100917.
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2012 | Journal Article | LibreCat-ID: 44965
Wendler, K., et al. “Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra.” J. Chem. Theory Comput., vol. 8 (5), 2012, pp. 1570–79, doi:10.1021/ct300152t.
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2012 | Journal Article | LibreCat-ID: 44967
Brüssel, M., et al. “A One-Parameter Quantum Cluster Equilibrium Approach.” J. Chem. Phys., vol. 137, 2012, p. 164107, doi:10.1063/1.4759154.
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2012 | Journal Article | LibreCat-ID: 44964
Brehm, Martin, et al. “Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from Ab Initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water Mixtures—Part 1.” Phys. Chem. Chem. Phys., vol. 14, 2012, pp. 5030–44, doi:10.1039/C2CP23983C.
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2012 | Journal Article | LibreCat-ID: 44966
Brüssel, M., et al. “On the Ideality of Binary Mixtures of Ionic Liquids.” Phys. Chem. Chem. Phys., vol. 14, 2012, pp. 13204–15, doi:10.1039/C2CP41926B.
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2011 | Journal Article | LibreCat-ID: 44962
Kohagen, M., et al. “How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide.” J. Phys. Chem. B, vol. 115 (51), 2011, pp. 15280–88, doi:10.1021/jp206974h.
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2011 | Journal Article | LibreCat-ID: 44959
Kohagen, M., et al. “Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium Bromide.” J. Phys. Chem. B, vol. 115 (4), 2011, pp. 693–702, doi:10.1021/jp109612k.
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2011 | Journal Article | LibreCat-ID: 44961
di Dio, P. J., et al. “Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs).” J. Chem. Theory Comput., vol. 7 (10), 2011, pp. 3035–39, doi:10.1021/ct2003385.
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2011 | Journal Article | LibreCat-ID: 44960
Brüssel, M., et al. “Ab Initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids.” Phys. Chem. Chem. Phys., vol. 13, 2011, pp. 13617–20, doi:10.1039/C1CP21550G.
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2011 | Journal Article | LibreCat-ID: 44958
Brehm, Martin, and B. Kirchner. “TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories.” J. Chem. Inf. Model., vol. 51 (8), 2011, pp. 2007–23, doi:10.1021/ci200217w.
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2009 | Journal Article | LibreCat-ID: 44957
Thar, J., et al. “Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids.” J. Phys. Chem. B, vol. 113 (46), 2009, pp. 15129–32, doi:10.1021/jp908110j.
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