Difference between revisions of "Hauptseminar Multiscale Simulations SS 2016/Ab initio molecular dynamics: Proton transport in water"

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Topic: Ab initio molecular dynamics: Proton transfer in water
Speaker: tba
Tutor: Frank Uhlig

In this topic, the mechanism of proton transfer in water will be discussed. Basics of ab initio molecular dynamics, and the mechanism of proton transfer in water will be presented. The mechanism in water will be compared to the one in phosphoric acid. Furthermore, influences of applied methods, solvation environment, and quantum nuclear effects should be discussed briefly.

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
Tuckerman, M; Laasonen, K; Sprik, M; Parrinello, M; J. Chem. Phys. 103, 150 (1995); doi:10.1063/1.469654
Tuckerman, ME; Marx, D; Parrinello, M; Nature 417, 925-929 (2002); doi:10.1038/nature00797
Marx, D; Tuckerman, ME; Hutter, J; Parrinello; M; Nature 397, 601-604 (1999); doi:10.1038/17579
Marx, D; Chem. Phys. Chem. 7, 1848-1870 (2006); doi:10.1002/cphc.200600128
Hassanali, 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
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

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 == Contents ==
+In this topic, the mechanism of proton transfer in water will be discussed. Basics of ab initio molecular dynamics, and the mechanism of proton transfer in water will be presented.
+The mechanism in water will be compared to the one in phosphoric acid. Furthermore, influences of applied methods, solvation environment, and quantum nuclear effects should be discussed briefly.
 == Literature ==