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

From ICPWiki
Jump to: navigation, 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., [https://juser.fz-juelich.de/record/44687/files/NIC-Band-1.pdf link]
+
* 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), [http://dx.doi.org/10.1016/0009-2614(95)00905-J doi:10.1016/0009-2614(95)00905-J]
+
* 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]
* Hassanali1, 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]
+
* 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 11:02, 24 February 2016

More information will become available soon.

Datum
tba"tba" contains an extrinsic dash or other characters that are invalid for a date interpretation.
Thema
Ab initio molecular dynamics: Proton transfer in water
Vortragender
tba
Betreuer
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

Proton-transfer in phosphoric acid and in general