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

Latest revision as of 10:46, 22 March 2016

More information will become available soon.

"{{{number}}}" is not a number.
Date: tba"tba" contains an extrinsic dash or other characters that are invalid for a date interpretation.
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
Asthagiri, D; Pratt, LR; Kress, JD; Gomez, MA; Proc. Nat. Acad. Sci 101, 7229–7233 (2004) doi: 10.1073/pnas.0401696101
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
Tuckerman, ME; Chandra, A; Marx, D; Acc. Chem. Res. 39, 151 (2006) doi:10.1021/ar040207n

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

@@ Line 25: / Line 25: @@
 * Tuckerman, M; Laasonen, K; Sprik, M; Parrinello, M; J. Chem. Phys. 103, 150 (1995) [http://dx.doi.org/10.1063/1.469654 doi:10.1063/1.469654]
 * Tuckerman, ME; Marx, D; Parrinello, M; Nature 417, 925-929 (2002) [http://dx.doi.org/10.1038/nature00797 doi:10.1038/nature00797]
+* Asthagiri, D; Pratt, LR; Kress, JD; Gomez, MA; Proc. Nat. Acad. Sci 101, 7229–7233 (2004) [http://dx.doi.org/10.1073/pnas.0401696101 doi: 10.1073/pnas.0401696101]
 * Marx, D; Tuckerman, ME; Hutter, J; Parrinello; M; Nature 397, 601-604 (1999) [http://dx.doi.org/10.1038/17579 doi:10.1038/17579]
 * Marx, D; Chem. Phys. Chem. 7, 1848-1870 (2006); [http://dx.doi.org/10.1002/cphc.200600128 doi:10.1002/cphc.200600128]
@@ Line 32: / Line 33: @@
 <!-- * Buch, V; Milet, A; Vácha, R; Jungwirth, P.; Devlin, JP; Proc. Nat. Acad. Sci. 104, 7342–7347 (2007) [http://dx.doi.org/10.1073/pnas.0611285104 doi:10.1073/pnas.0611285104] -->
 * Baer, M; Tobias, DJ; Mundy, CJ; J. Phys. Chem. B 118, 8364-8372 (2014) [http://dx.doi.org/10.1021/jp501854h doi:10.1021/jp501854h]
+* Tuckerman, ME; Chandra, A; Marx, D; Acc. Chem. Res. 39, 151 (2006) [http://dx.doi.org/10.1021/ar040207n doi:10.1021/ar040207n]
 === Proton-transfer in phosphoric acid and in general ===