Difference between revisions of "Hauptseminar Multiscale Simulations SS 2016/Ab initio molecular dynamics: Proton transport in water"
Jump to navigation
Jump to search
(Created page with "More information will become available soon. {{Seminartopic |topic= Ab initio molecular dynamics: Proton transfer in water |speaker=tba |date=tba |tutor=Frank Uhlig }} =...") |
|||
| Line 16: | Line 16: | ||
* Kirchner, B; di Dio, P.J.; Hutter, J; Top Curr Chem. 307, 109-53. (2012); [http://dx.doi.org/10.1007/128_2011_195 doi:10.1007/128_2011_195] | * Kirchner, B; di Dio, P.J.; Hutter, J; Top Curr Chem. 307, 109-53. (2012); [http://dx.doi.org/10.1007/128_2011_195 doi:10.1007/128_2011_195] | ||
* Hutter, J. et al.; Wiley Interdisciplinary Reviews: Computational Molecular Science 4, 15-25 (2014); [http://dx.doi.org/10.1002/wcms.1159 doi:10.1002/wcms.1159] | * Hutter, J. et al.; Wiley Interdisciplinary Reviews: Computational Molecular Science 4, 15-25 (2014); [http://dx.doi.org/10.1002/wcms.1159 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. | + | * 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.; [https://juser.fz-juelich.de/record/44687/files/NIC-Band-1.pdf link] |
=== Proton-transfer in water === | === Proton-transfer in water === | ||
| − | * Agmon, N; Chemical Physics Letters 244, 456–462 (1995) | + | * Agmon, N; Chemical Physics Letters 244, 456–462 (1995); [http://dx.doi.org/10.1016/0009-2614(95)00905-J doi:10.1016/0009-2614(95)00905-J] |
| + | * 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] | ||
| + | * 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] | * Marx, D; Chem. Phys. Chem. 7, 1848-1870 (2006); [http://dx.doi.org/10.1002/cphc.200600128 doi:10.1002/cphc.200600128] | ||
| − | * | + | * Hassanali, A; Prakash, MK; Eshet, H; Parrinello, M, Proc. Nat. Acad. Sci. 108, 20410-20415 (2014); [http://dx.doi.org/10.1073/pnas.1112486108 doi:10.1073/pnas.1112486108] |
* Kale, S; Herzfeld, J; Angew. Chem. Int. Ed. 51, 11029–11032 (2012) [http://dx.doi.org/10.1002/anie.201203568 doi:10.1002/anie.201203568] | * Kale, S; Herzfeld, J; Angew. Chem. Int. Ed. 51, 11029–11032 (2012) [http://dx.doi.org/10.1002/anie.201203568 doi:10.1002/anie.201203568] | ||
| − | + | <!-- * Petersen, MK; Iyengar, SS; Day, TJF; Voth, GA; J. Phys. Chem. B 108, 14804–14806 (2004); [http://dx.doi.org/10.1021/jp046716o doi:10.1021/jp046716o] --> | |
| − | * 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] | + | <!-- * 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] | * 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] | ||
Revision as of 12:02, 24 February 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
Contents
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