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58 Publications
2024 | Journal Article | LibreCat-ID: 53474
@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} }
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2023 | Journal Article | LibreCat-ID: 45013
@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} }
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2023 | Journal Article | LibreCat-ID: 45012
@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} }
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2023 | Journal Article | LibreCat-ID: 45011
@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} }
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2022 | Journal Article | LibreCat-ID: 45007
@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} }
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2022 | Journal Article | LibreCat-ID: 45010
@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} }
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2022 | Journal Article | LibreCat-ID: 45008
@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} }
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2022 | Journal Article | LibreCat-ID: 45009
@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} }
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| DOI
2021 | Journal Article | LibreCat-ID: 45001
@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} }
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2021 | Journal Article | LibreCat-ID: 45004
@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} }
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| DOI
2021 | Journal Article | LibreCat-ID: 45005
@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} }
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| DOI
2021 | Journal Article | LibreCat-ID: 45006
@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} }
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| DOI
2021 | Journal Article | LibreCat-ID: 45003
@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} }
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| DOI
2021 | Journal Article | LibreCat-ID: 45000
@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} }
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| DOI
2021 | Journal Article | LibreCat-ID: 45002
@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} }
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2020 | Journal Article | LibreCat-ID: 44995
@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} }
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| DOI
2020 | Journal Article | LibreCat-ID: 44997
@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} }
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| DOI
2020 | Journal Article | LibreCat-ID: 44998
@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} }
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| DOI
2020 | Journal Article | LibreCat-ID: 44993
@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} }
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| DOI
2020 | Journal Article | LibreCat-ID: 44994
@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} }
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| DOI
2020 | Journal Article | LibreCat-ID: 44999
@article{Weiß_Brehm_2020, title={Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence}, volume={25 (24)}, DOI={10.3390/molecules25245861}, journal={Molecules}, author={Weiß, M. and Brehm, Martin}, year={2020}, pages={5861} }
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| DOI
2020 | Journal Article | LibreCat-ID: 44996
@article{Brehm_Thomas_Gehrke_Kirchner_2020, title={TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation}, volume={152 (16)}, DOI={10.1063/5.0005078}, journal={J. Chem. Phys.}, author={Brehm, Martin and Thomas, M. and Gehrke, S. and Kirchner, B.}, year={2020}, pages={164105} }
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| DOI
2019 | Journal Article | LibreCat-ID: 44992
@article{Brehm_Thomas_2019, title={Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT}, volume={15 (7)}, DOI={10.1021/acs.jctc.9b00512}, journal={J. Chem. Theory Comput.}, author={Brehm, Martin and Thomas, M.}, year={2019}, pages={3901–3905} }
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| DOI
2019 | Journal Article | LibreCat-ID: 44991
@article{Brehm_Pulst_Kressler_Sebastiani_2019, title={Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents}, volume={123 (18)}, DOI={10.1021/acs.jpcb.8b12082}, journal={J. Phys. Chem. B}, author={Brehm, Martin and Pulst, M. and Kressler, J. and Sebastiani, D.}, year={2019}, pages={3994–4003} }
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| DOI
2018 | Journal Article | LibreCat-ID: 44989
@article{Cerajewski_Träger_Henkel_Roos_Brehm_Hinderberger_2018, title={Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures}, volume={20}, DOI={10.1039/C8CP04912B}, journal={Phys. Chem. Chem. Phys.}, author={Cerajewski, U. and Träger, J. and Henkel, S. and Roos, A. H. and Brehm, Martin and Hinderberger, D.}, year={2018}, pages={29591–29600} }
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| DOI
2018 | Journal Article | LibreCat-ID: 44986
@article{Gehrke_von Domaros_Clark_Hollóczki_Brehm_Welton_Luzar_Kirchner_2018, title={Structure and Lifetimes in Ionic Liquids and their Mixtures}, volume={206}, DOI={10.1039/C7FD00166E}, journal={Faraday Discuss.}, author={Gehrke, S. and von Domaros, M. and Clark, R. and Hollóczki, O. and Brehm, Martin and Welton, T. and Luzar, A. and Kirchner, B.}, year={2018}, pages={219–245} }
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| DOI
2018 | Journal Article | LibreCat-ID: 44988
@article{Pylaeva_Brehm_Sebastiani_2018, title={Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects}, volume={8}, DOI={10.1038/s41598-018-31935-z}, journal={Sci. Rep.}, author={Pylaeva, S. and Brehm, Martin and Sebastiani, D.}, year={2018}, pages={13626} }
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| DOI
2018 | Journal Article | LibreCat-ID: 44990
@article{Brehm_Thomas_2018, title={An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data}, volume={58 (10)}, DOI={10.1021/acs.jcim.8b00501}, journal={J. Chem. Inf. Model.}, author={Brehm, Martin and Thomas, M.}, year={2018}, pages={2092–2107} }
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| DOI
2018 | Journal Article | LibreCat-ID: 44987
@article{Brehm_Sebastiani_2018, title={Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate}, volume={148}, DOI={10.1063/1.5010342}, journal={J. Chem. Phys.}, author={Brehm, Martin and Sebastiani, D.}, year={2018}, pages={193802} }
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| DOI
2017 | Journal Article | LibreCat-ID: 44983
@article{Brehm_Saddiq_Watermann_Sebastiani_2017, title={Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers}, volume={121 (35)}, DOI={10.1021/acs.jpcb.7b06520}, journal={J. Phys. Chem. B}, author={Brehm, Martin and Saddiq, G. and Watermann, T. and Sebastiani, D.}, year={2017}, pages={8311–8321} }
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| DOI
2017 | Journal Article | LibreCat-ID: 44982
@article{Brehm_Thomas_2017, title={Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations}, volume={8 (14)}, DOI={10.1021/acs.jpclett.7b01616}, journal={J. Phys. Chem. Lett.}, author={Brehm, Martin and Thomas, M.}, year={2017}, pages={3409–3414} }
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| DOI
2017 | Journal Article | LibreCat-ID: 44981
@article{Slawik_Rickmeyer_Brehm_Böhme_Schüürmann_2017, title={Glutathione Adduct Patterns of Michael-Acceptor Carbonyls}, volume={51 (7)}, DOI={10.1021/acs.est.6b04981}, journal={Environ. Sci. Technol.}, author={Slawik, C. and Rickmeyer, C. and Brehm, Martin and Böhme, A. and Schüürmann, G.}, year={2017}, pages={4018–4026} }
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| DOI
2017 | Journal Article | LibreCat-ID: 44985
@article{Brehm_Kafka_Bamler_Kühne_Schüürmann_Sikk_Burk_Burk_Tamm_Tämm_et al._2017, title={An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.}, volume={947}, DOI={10.1007/978-3-319-47754-1_9}, journal={Adv. Exp. Med. Biol.}, author={Brehm, Martin and Kafka, A. and Bamler, M. and Kühne, R. and Schüürmann, G. and Sikk, L. and Burk, J. and Burk, P. and Tamm, T. and Tämm, K. and et al.}, year={2017}, pages={257–301} }
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 45183
@article{Peschel_Brehm_Sebastiani_2017, title={Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)}, volume={9}, DOI={10.3390/polym9090445}, number={9445}, journal={Polymers}, publisher={MDPI AG}, author={Peschel, Christopher and Brehm, Martin and Sebastiani, Daniel}, year={2017} }
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| DOI
2015 | Journal Article | LibreCat-ID: 44980
@article{Cooper_Wagner_Wondrousch_Sonntag_Sonnabend_Brehm_Schüürmann_Adrian_2015, title={Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling}, volume={49 (10)}, DOI={10.1021/acs.est.5b00303}, journal={Environ. Sci. Technol.}, author={Cooper, M. and Wagner, A. and Wondrousch, D. and Sonntag, F. and Sonnabend, A. and Brehm, Martin and Schüürmann, G. and Adrian, L.}, year={2015}, pages={6018–6028} }
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44977
@article{Hollóczki_Macchiagodena_Weber_Thomas_Brehm_Stark_Russina_Triolo_Kirchner_2015, title={Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures}, volume={16 (15)}, DOI={10.1002/cphc.201500473}, journal={ChemPhysChem}, author={Hollóczki, O. and Macchiagodena, M. and Weber, H. and Thomas, M. and Brehm, Martin and Stark, A. and Russina, O. and Triolo, A. and Kirchner, B.}, year={2015}, pages={3325–3333} }
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44978
@article{Brehm_Weber_Thomas_Hollóczki_Kirchner_2015, title={Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids}, volume={16 (15)}, DOI={10.1002/cphc.201500471}, journal={ChemPhysChem}, author={Brehm, Martin and Weber, H. and Thomas, M. and Hollóczki, O. and Kirchner, B.}, year={2015}, pages={3271–3277} }
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 44979
@article{Thomas_Brehm_Kirchner_2015, title={Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra}, volume={17}, DOI={10.1039/C4CP05272B}, journal={Phys. Chem. Chem. Phys.}, author={Thomas, M. and Brehm, Martin and Kirchner, B.}, year={2015}, pages={3207–3213} }
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44976
@article{Stark_Brehm_Brüssel_Lehmann_Pensado_Schöppke_Kirchner_2014, title={A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures}, volume={351}, DOI={10.1007/128_2013_485}, journal={Top. Curr. Chem.}, author={Stark, A. and Brehm, Martin and Brüssel, M. and Lehmann, S. B. C. and Pensado, A. S. and Schöppke, M. and Kirchner, B.}, year={2014}, pages={149–187} }
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44975
@article{Thomas_Brehm_Hollóczki_Kelemen_Nyulászi_Pasinszki_Kirchner_2014, title={Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures}, volume={141}, DOI={10.1063/1.4887082}, journal={J. Chem. Phys.}, author={Thomas, M. and Brehm, Martin and Hollóczki, O. and Kelemen, Z. and Nyulászi, L. and Pasinszki, T. and Kirchner, B.}, year={2014}, pages={024510} }
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44974
@article{Giernoth_Bröhl_Brehm_Lingscheid_2014, title={Interactions in Ionic Liquids probed by in situ NMR Spectroscopy}, volume={192}, DOI={10.1016/j.molliq.2013.07.010}, journal={J. Mol. Liq.}, author={Giernoth, R. and Bröhl, A. and Brehm, Martin and Lingscheid, Y.}, year={2014}, pages={55–58} }
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44973
@article{Zahn_Brehm_Brüssel_Hollóczki_Kohagen_Lehmann_Malberg_Pensado_Schöppke_Weber_et al._2014, title={Understanding Ionic Liquids from Theoretical Methods}, volume={192}, DOI={10.1016/j.molliq.2013.08.015}, journal={J. Mol. Liq.}, author={Zahn, S. and Brehm, Martin and Brüssel, M. and Hollóczki, O. and Kohagen, M. and Lehmann, S. B. C. and Malberg, F. and Pensado, A. S. and Schöppke, M. and Weber, H. and et al.}, year={2014}, pages={71–76} }
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 44972
@article{Thomas_Brehm_Hollóczki_Kirchner_2014, title={How Can a Carbene be Active in an Ionic Liquid?}, volume={20 (6)}, DOI={10.1002/chem.201303329}, journal={Chem. Eur. J}, author={Thomas, M. and Brehm, Martin and Hollóczki, O. and Kirchner, B.}, year={2014}, pages={1622–1629} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44969
@article{Brehm_Weber_Pensado_Stark_Kirchner_2013, title={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}, volume={227}, DOI={10.1524/zpch.2012.0327}, journal={Z. Phys. Chem.}, author={Brehm, Martin and Weber, H. and Pensado, A. S. and Stark, A. and Kirchner, B.}, year={2013}, pages={177–203} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44971
@article{Malberg_Brehm_Hollóczki_Pensado_Kirchner_2013, title={Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate}, volume={15}, DOI={10.1039/C3CP52966E}, journal={Phys. Chem. Chem. Phys.}, author={Malberg, F. and Brehm, Martin and Hollóczki, O. and Pensado, A. S. and Kirchner, B.}, year={2013}, pages={18424–18436} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44968
@article{Hollóczki_Firaha_Friedrich_Brehm_Cybik_Wild_Stark_Kirchner_2013, title={Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?}, volume={117 (19)}, DOI={10.1021/jp4004399}, journal={J. Phys. Chem. B}, author={Hollóczki, O. and Firaha, D. S. and Friedrich, J. and Brehm, Martin and Cybik, R. and Wild, M. and Stark, A. and Kirchner, B.}, year={2013}, pages={5898–5907} }
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 44970
@article{Thomas_Brehm_Fligg_Vöhringer_Kirchner_2013, title={Computing Vibrational Spectra from ab initio Molecular Dynamics}, volume={15}, DOI={10.1039/C3CP44302G}, journal={Phys. Chem. Chem. Phys.}, author={Thomas, M. and Brehm, Martin and Fligg, R. and Vöhringer, P. and Kirchner, B.}, year={2013}, pages={6608–6622} }
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44963
@article{Pensado_Brehm_Thar_Seitsonen_Kirchner_2012, title={Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate}, volume={13 (7)}, DOI={10.1002/cphc.201100917}, journal={ChemPhysChem}, author={Pensado, A. S. and Brehm, Martin and Thar, J. and Seitsonen, A. P. and Kirchner, B.}, year={2012}, pages={1845–1853} }
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44965
@article{Wendler_Brehm_Malberg_Kirchner_Site_2012, title={Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra}, volume={8 (5)}, DOI={10.1021/ct300152t}, journal={J. Chem. Theory Comput.}, author={Wendler, K. and Brehm, Martin and Malberg, F. and Kirchner, B. and Site, L. Delle}, year={2012}, pages={1570–1579} }
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44967
@article{Brüssel_Perlt_von Domaros_Brehm_Kirchner_2012, title={A One-Parameter Quantum Cluster Equilibrium Approach}, volume={137}, DOI={10.1063/1.4759154}, journal={J. Chem. Phys.}, author={Brüssel, M. and Perlt, E. and von Domaros, M. and Brehm, Martin and Kirchner, B.}, year={2012}, pages={164107} }
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44964
@article{Brehm_Weber_Pensado_Stark_Kirchner_2012, title={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}, volume={14}, DOI={10.1039/C2CP23983C}, journal={Phys. Chem. Chem. Phys.}, author={Brehm, Martin and Weber, H. and Pensado, A. S. and Stark, A. and Kirchner, B.}, year={2012}, pages={5030–5044} }
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 44966
@article{Brüssel_Brehm_Pensado_Malberg_Ramzan_Stark_Kirchner_2012, title={On the Ideality of Binary Mixtures of Ionic Liquids}, volume={14}, DOI={10.1039/C2CP41926B}, journal={Phys. Chem. Chem. Phys.}, author={Brüssel, M. and Brehm, Martin and Pensado, A. S. and Malberg, F. and Ramzan, M. and Stark, A. and Kirchner, B.}, year={2012}, pages={13204–13215} }
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44962
@article{Kohagen_Brehm_Lingscheid_Giernoth_Sangoro_Kremer_Naumov_Iacob_Kärger_Valiullin_et al._2011, title={How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide}, volume={115 (51)}, DOI={10.1021/jp206974h}, journal={J. Phys. Chem. B}, author={Kohagen, M. and Brehm, Martin and Lingscheid, Y. and Giernoth, R. and Sangoro, J. and Kremer, F. and Naumov, S. and Iacob, C. and Kärger, J. and Valiullin, R. and et al.}, year={2011}, pages={15280–15288} }
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44959
@article{Kohagen_Brehm_Thar_Zhao_Müller-Plathe_Kirchner_2011, title={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}, volume={115 (4)}, DOI={10.1021/jp109612k}, journal={J. Phys. Chem. B}, author={Kohagen, M. and Brehm, Martin and Thar, J. and Zhao, W. and Müller-Plathe, F. and Kirchner, B.}, year={2011}, pages={693–702} }
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44961
@article{di Dio_Brehm_Kirchner_2011, title={Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)}, volume={7 (10)}, DOI={10.1021/ct2003385}, journal={J. Chem. Theory Comput.}, author={di Dio, P. J. and Brehm, Martin and Kirchner, B.}, year={2011}, pages={3035–3039} }
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44960
@article{Brüssel_Brehm_Voigt_Kirchner_2011, title={Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids}, volume={13}, DOI={10.1039/C1CP21550G}, journal={Phys. Chem. Chem. Phys.}, author={Brüssel, M. and Brehm, Martin and Voigt, T. and Kirchner, B.}, year={2011}, pages={13617–13620} }
LibreCat
| DOI
2011 | Journal Article | LibreCat-ID: 44958
@article{Brehm_Kirchner_2011, title={TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories}, volume={51 (8)}, DOI={10.1021/ci200217w}, journal={J. Chem. Inf. Model.}, author={Brehm, Martin and Kirchner, B.}, year={2011}, pages={2007–2023} }
LibreCat
| DOI
2009 | Journal Article | LibreCat-ID: 44957
@article{Thar_Brehm_Seitsonen_Kirchner_2009, title={Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids}, volume={113 (46)}, DOI={10.1021/jp908110j}, journal={J. Phys. Chem. B}, author={Thar, J. and Brehm, Martin and Seitsonen, A. P. and Kirchner, B.}, year={2009}, pages={15129–15132} }
LibreCat
| DOI