Hauptseminar Multiscale Simulations SS 2016/Ab initio molecular dynamics: Proton transport in water

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Date

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Topic

Ab initio molecular dynamics: Proton transfer in water

Speaker

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Tutor

Frank Uhlig

Literature

AIMD

• Kirchner, B; di Dio, P.J.; Hutter, J; Top Curr Chem. 307, 109-53. (2012); doi:10.1007/128_2011_195
• Hutter, J. et al.; Wiley Interdisciplinary Reviews: Computational Molecular Science 4, 15-25 (2014); doi:10.1002/wcms.1159
• Marx, D and Hutter, J; Ab-initio Molecular Dynamics: Theory and Implementation In: Modern Methods and Algorithms of Quantum Chemistry, ed. by J. Grotendorst. Forschungszentrum Jülich, chap. 13, pp. 301-449., link

Proton-transfer in water

• Agmon, N; Chemical Physics Letters 244, 456–462 (1995), doi:10.1016/0009-2614(95)00905-J
• Marx, D; Chem. Phys. Chem. 7, 1848-1870 (2006); doi:10.1002/cphc.200600128
• Hassanali1, A; Prakash, MK; Eshet, H; Parrinello, M, Proc. Nat. Acad. Sci. 108, 20410-20415 (2014) doi:10.1073/pnas.1112486108
• Kale, S; Herzfeld, J; Angew. Chem. Int. Ed. 51, 11029–11032 (2012) doi:10.1002/anie.201203568

• Buch, V; Milet, A; Vácha, R; Jungwirth, P.; Devlin, JP; Proc. Nat. Acad. Sci. 104, 7342–7347 (2007) doi:10.1073/pnas.0611285104
• Baer, M; Tobias, DJ; Mundy, CJ; J. Phys. Chem. B 118, 8364-8372 (2014) doi:10.1021/jp501854h

Proton-transfer in phosphoric acid and in general

• Vilčiauskas, L.; Tuckerman, ME; Bester, G.; Paddison, SJ; Kreuer, KD, Nature Chem. 4, 461-466 (2012); doi:10.1038/nchem.1329
• Kreuer, KD; Chem. Mater. 8, 610–641 (1996); doi:10.1021/cm950192a