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Kabbe, Gabriel, Dreßler, Christian, Sebastiani, Daniel (2017) Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescales. Physical Chemistry Chemical Physics, 19 (42). 28604-28609 doi:10.1039/c7cp05632j

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Reference TypeJournal (article/letter/editorial)
TitleProton mobility in aqueous systems: combining ab initio accuracy with millisecond timescales
JournalPhysical Chemistry Chemical Physics
AuthorsKabbe, GabrielAuthor
Dreßler, ChristianAuthor
Sebastiani, DanielAuthor
Year2017Volume19
Issue42
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c7cp05632jSearch in ResearchGate
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Mindat Ref. ID4031775Long-form Identifiermindat:1:5:4031775:1
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Full ReferenceKabbe, Gabriel, Dreßler, Christian, Sebastiani, Daniel (2017) Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescales. Physical Chemistry Chemical Physics, 19 (42). 28604-28609 doi:10.1039/c7cp05632j
Plain TextKabbe, Gabriel, Dreßler, Christian, Sebastiani, Daniel (2017) Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescales. Physical Chemistry Chemical Physics, 19 (42). 28604-28609 doi:10.1039/c7cp05632j
In(2017) Physical Chemistry Chemical Physics Vol. 19 (42) Royal Society of Chemistry (RSC)

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Dreßler, Christian, Kabbe, Gabriel, Brehm, Martin, Sebastiani, Daniel (2020) Dynamical matrix propagator scheme for large-scale proton dynamics simulations. The Journal of Chemical Physics, 152 (11). 114114pp. doi:10.1063/1.5140635
Kabbe, Gabriel, Dreßler, Christian, Sebastiani, Daniel (2016) Toward Realistic Transfer Rates within the Coupled Molecular Dynamics/Lattice Monte Carlo Approach. The Journal of Physical Chemistry C, 120 (36). 19905-19912 doi:10.1021/acs.jpcc.6b05821
Dreßler, Christian, Kabbe, Gabriel, Brehm, Martin, Sebastiani, Daniel (2020) Exploring non-equilibrium molecular dynamics of mobile protons in the solid acid CsH2PO4 at the micrometer and microsecond scale. The Journal of Chemical Physics, 152 (16) 164110pp. doi:10.1063/5.0002167
Kirsch, Christoph, Dreßler, Christian, Sebastiani, Daniel (2022) Atomistic Diffusion Pathways of Lithium Ions in Crystalline Lithium Silicides from ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry C, 126 (29) 12136-12149 doi:10.1021/acs.jpcc.2c01555
Dreßler, C., Kabbe, G., Sebastiani, D. (2016) Proton Conductivity in Hydrogen Phosphate/Sulfates from a Coupled Molecular Dynamics/Lattice Monte Carlo (cMD/LMC) Approach. The Journal of Physical Chemistry C, 120 (36). 19913-19922 doi:10.1021/acs.jpcc.6b05822
Sebastiani, Daniel, Parrinello, Michele (2001) A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems. The Journal of Physical Chemistry A, 105 (10). 1951-1958 doi:10.1021/jp002807j
Koeppe, B., Pylaeva, S. A., Allolio, C., Sebastiani, D., Nibbering, E. T. J., Denisov, G. S., Limbach, H.-H., Tolstoy, P. M. (2017) Polar solvent fluctuations drive proton transfer in hydrogen bonded complexes of carboxylic acid with pyridines: NMR, IR and ab initio MD study. Physical Chemistry Chemical Physics, 19 (2). 1010-1028 doi:10.1039/c6cp06677a
Wehmeyer, Christoph, Falk von Rudorff, Guido, Wolf, Sebastian, Kabbe, Gabriel, Schärf, Daniel, Kühne, Thomas D., Sebastiani, Daniel (2012) Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry. The Journal of Chemical Physics, 137 (19). 194110pp. doi:10.1063/1.4766821
Scherrer, Arne, Dreßler, Christian, Ahlert, Paul, Sebastiani, Daniel (2016) Generalization of the electronic susceptibility for arbitrary molecular geometries. The Journal of Chemical Physics, 144 (14). 144111pp. doi:10.1063/1.4945372
Pylaeva, S. A., Elgabarty, H., Sebastiani, D., Tolstoy, P. M. (2017) Symmetry and dynamics of FHF− anion in vacuum, in CD2Cl2 and in CCl4. Ab initio MD study of fluctuating solvent–solute hydrogen and halogen bonds. Physical Chemistry Chemical Physics, 19 (38). 26107-26120 doi:10.1039/c7cp04493c
Dreßler, Christian, Hänseroth, Jonas, Sebastiani, Daniel (2023) Coexistence of Cationic and Anionic Phosphate Moieties in Solids: Unusual but Not Impossible. The Journal of Physical Chemistry Letters, 14 (32) 7249-7255 doi:10.1021/acs.jpclett.3c01521
 
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