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Habenicht, Bradley F., Paddison, Stephen J., Tuckerman, Mark E. (2010) Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes. Physical Chemistry Chemical Physics, 12 (31). 8728pp. doi:10.1039/c0cp00130a

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Reference TypeJournal (article/letter/editorial)
TitleAb initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes
JournalPhysical Chemistry Chemical Physics
AuthorsHabenicht, Bradley F.Author
Paddison, Stephen J.Author
Tuckerman, Mark E.Author
Year2010Volume12
Issue31
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c0cp00130aSearch in ResearchGate
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Mindat Ref. ID4013448Long-form Identifiermindat:1:5:4013448:6
GUID0
Full ReferenceHabenicht, Bradley F., Paddison, Stephen J., Tuckerman, Mark E. (2010) Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes. Physical Chemistry Chemical Physics, 12 (31). 8728pp. doi:10.1039/c0cp00130a
Plain TextHabenicht, Bradley F., Paddison, Stephen J., Tuckerman, Mark E. (2010) Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes. Physical Chemistry Chemical Physics, 12 (31). 8728pp. doi:10.1039/c0cp00130a
In(2010) Physical Chemistry Chemical Physics Vol. 12 (31) Royal Society of Chemistry (RSC)

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Habenicht, Bradley F., Paddison, Stephen J., Tuckerman, Mark E. (2010) The effects of the hydrophobic environment on proton mobility in perfluorosulfonic acid systems: an ab initio molecular dynamics study. Journal of Materials Chemistry, 20. 6342pp. doi:10.1039/c0jm00253d
Clark II, Jeffrey K., Paddison, Stephen J. (2014) Ab initio molecular dynamics simulations of water and an excess proton in water confined in carbon nanotubes. Physical Chemistry Chemical Physics, 16 (33). 17756pp. doi:10.1039/c4cp00415a
Habenicht, Bradley F., Paddison, Stephen J. (2011) Ab Initio Simulations of the Effects of Nanoscale Confinement on Proton Transfer in Hydrophobic Environments. The Journal of Physical Chemistry B, 115 (37). 10826-10835 doi:10.1021/jp205787f
Hayes, Robin L., Paddison, Stephen J., Tuckerman, Mark E. (2011) Proton Transport in Triflic Acid Pentahydrate Studied via Ab Initio Path Integral Molecular Dynamics. The Journal of Physical Chemistry A, 115 (23). 6112-6124 doi:10.1021/jp110953a
Hayes, Robin L., Paddison, Stephen J., Tuckerman, Mark E. (2009) Proton Transport in Triflic Acid Hydrates Studied via Path Integral Car−Parrinello Molecular Dynamics. The Journal of Physical Chemistry B, 113 (52). 16574-16589 doi:10.1021/jp907853p
Zhu, Zhenghao, Sokolov, Alexei P., Paddison, Stephen J. (2024) Proton transport mechanisms in aqueous acids: Insights from ab initio molecular dynamics simulations. The Journal of Chemical Physics, 161 (15). doi:10.1063/5.0222398
Clark II, Jeffrey K., Paddison, Stephen J., Hamrock, Steven J. (2012) The effect of hydrogen bond reorganization and equivalent weight on proton transfer in 3M perfluorosulfonic acid ionomers. Physical Chemistry Chemical Physics, 14 (47). 16349pp. doi:10.1039/c2cp42678a
Zelovich, Tamar, Vogt-Maranto, Leslie, Hickner, Michael A., Paddison, Stephen J., Bae, Chulsung, Dekel, Dario R., Tuckerman, Mark E. (2019) Hydroxide Ion Diffusion in Anion-Exchange Membranes at Low Hydration: Insights from Ab Initio Molecular Dynamics. Chemistry of Materials, 31. 5778-5787 doi:10.1021/acs.chemmater.9b01824
Miura, Shinichi, Tuckerman, Mark E., Klein, Michael L. (1998) An ab initio path integral molecular dynamics study of double proton transfer in the formic acid dimer. The Journal of Chemical Physics, 109 (13). 5290-5299 doi:10.1063/1.477147
Zelovich, Tamar, Long, Zhuoran, Hickner, Michael, Paddison, Stephen J., Bae, Chulsung, Tuckerman, Mark E. (2019) Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes. The Journal of Physical Chemistry C, 123 (8). 4638-4653 doi:10.1021/acs.jpcc.8b10298
Clark, Jeffrey K., Paddison, Stephen J. (2013) Side Chain Flexibility in Perfluorosulfonic Acid Ionomers: An ab Initio Study. The Journal of Physical Chemistry A, 117 (40). 10534-10543 doi:10.1021/jp407568d
 
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