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59 Publications
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} }
LibreCat
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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} }
LibreCat
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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} }
LibreCat
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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} }
LibreCat
| 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} }
LibreCat
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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} }
LibreCat
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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} }
LibreCat
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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} }
LibreCat
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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} }
LibreCat
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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} }
LibreCat
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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} }
LibreCat
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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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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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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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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} }
LibreCat
| 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} }
LibreCat
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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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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} }
LibreCat
| 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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