Special pair dance and partner selection: Elementary steps in proton transport in liquid water

Journal of Physical Chemistry B

Volumn 112, Issue 31, 2008, Pages 9456-9466

  Markovitch, Orner ^a,c   Chen, Hanning ^b   Izvekov, Sergei ^b   Paesani, Francesco ^b   Voth, Gregory A ^b   Agmon, Noam ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b UNIVERSITY OF UTAH   (United States)

^c WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; MOLECULAR DYNAMICS; OFFSHORE OIL WELL PRODUCTION; PROTONS; QUANTUM CHEMISTRY; TRAJECTORIES;

AB INITIO MOLECULAR DYNAMICS; ELEMENTARY STEPS; HYDRONIUM; LIQUID WATER; MULTI-STATE; PARTNER SELECTION; PROTON MOBILITY; PROTON TRANSPORT; RADIAL DISTRIBUTION FUNCTIONS; TIME-DEPENDENT; VALENCE BOND; WATER STRUCTURING;

DISTRIBUTION FUNCTIONS;

EID: 49649120885     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp804018y     Document Type: Article

References (67)

1. Swanson, J. M. J.; Maupin, C. M.; Chen, H.; Petersen, M. K.; Xu, J.; Wu, Y.; Voth, G. A. J. Phys. Chem. B 2007, 111, 4300.
2. Voth, G. A. Acc. Chem. Res. 2006, 39, 143.
3. Marx, D. ChemPhysChem 2006, 7, 1848. Addendum: ibid. 8, 209.
4. Wraight, C. A. Biochim. Biophys. Acta 2006, 1757, 886.
5. Kreuer, K.-D.; Paddison, S. J.; Spohr, E.; Schuster, M. Chem. Rev. 2004, 104, 4637.
6. Agmon, N. J. Phys. Chem. A 2005, 109, 13.
7. de Grotthuss, C. J. T. Ann. Chim. 1806, LVIII, 54.
8. Cukierman, S. Biochim. Biophys. Acta 2006, 1757, 876.
9. Danneel, H. Z. Elektrochem. 1905, 11, 249.
10. Latimer, W. M.; Rodebush, W. H. J. Am. Chem. Soc. 1920, 42, 1419.
11. Huggins, M. L. J. Phys. Chem. 1936, 40, 723.
12. Hückel, E. Z. Electrochem. 1928, 34, 546.
13. Bernal, J. D.; Fowler, R. H. J. Chem. Phys. 1933, 1, 515.
14. Eigen, M. Angew. Chem., Int. Ed. 1964, 3, 1.
15. Agmon, N. Chem. Phys. Lett. 1995, 244, 456.
16. Agmon, N.; Goldberg, S. Y.; Huppert, D. J. Mol. Liquids 1995, 64, 161.
17. Agmon, N. J. Chim. Phys. Phys.-Chim. Biol. 1996, 93, 1714.
18. Agmon, N. Israel J. Chem. 1999, 39, 493.
19. Zundel, G. The Hydrogen Bond, Recent Developments in Theory and Experiments; Schuster, P., Zundel, G., Sandorfy, C., Eds.; North Holland: Amsterdam, 1976; pp 687-766.
20. Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Phys. Chem. 1995, 99, 5749.
21. Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1995, 103, 150.
22. Tuckerman, M. E.; Marx, D.; Klein, M. L.; Parrinello, M. Science 1997, 275, 817.
23. Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. Nature 1999, 397, 601.
24. Lobaugh, J.; Voth, G. A. J. Chem. Phys. 1996, 104, 2056.
25. Schmidt, R. G.; Brickmann, J. Ber. Bunsen-Ges. Phys. Chem. 1997, 101, 1816.
26. Zahn, D.; Brickmann, J. Israel J. Chem. 1999, 39, 469.
27. Vuilleumier, R.; Borgis, D. J. Mol. Struct. 1997, 436-437, 555.
28. Vuilleumier, R.; Borgis, D. J. Phys. Chem. B 1998, 102, 4261.
29. Vuilleumier, R.; Borgis, D. J. Chem. Phys. 1999, 111, 4251.
30. Vuilleumier, R.; Borgis, D. Israel J. Chem. 1999, 39, 457.
31. Schmitt, U. W.; Voth, G. A. J. Phys. Chem. B 1998, 102, 5547.
32. Schmitt, U. W.; Voth, G. A. J. Chem. Phys. 1999, 111, 9361.
33. Schmitt, U. W.; Voth, G. A. Israel J. Chem. 1999, 39, 483.
34. Day, T. J. F.; Schmitt, U. W.; Voth, G. A. J. Am. Chem. Soc. 2000, 122, 12027.
35. Day, T. J. F.; Soudackov, A. V.; Čuma, M.; Schmitt, U. W.; Voth, G. A. J. Chem. Phys. 2002, 117, 5839.
36. Lapid, H.; Agmon, N.; Petersen, M. K.; Voth, G. A. J. Chem. Phys. 2005, 122, 014506.
37. Wu, Y.; Chen, H.; Wang, F.; Paesani, F.; Voth, G. A. J. Phys. Chem. B 2008, 112, 467.
38. Lill, M. A.; Helms, V. J. Chem. Phys. 2001, 115, 7993.
39. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
40. Warshel, A.; Weiss, R. M. J. Am. Chem. Soc. 1980, 102, 6218.
41. Marx, D.; Tuckerman, M. E.; Parrinello, M. J. Phys.: Condens. Matter 2000, 12, A153.
42. Asthagiri, D.; Pratt, L. R.; Kress, J. D. Proc. Natl. Acad. Sci., U.S.A. 2005, 102, 6704.
43. Kornyshev, A. A.; Kuznetsov, A. M.; Spohr, E.; Ulstrup, J. J. Phys. Chem. B 2003, 107, 3351.
44. Woutersen, S.; Bakker, H. J. Phys. Rev. Lett. 2006, 96, 138305.
45. Amir, W.; Gallot, G.; Hache, F.; Bratos, S.; Leicknam, J.-C.; Vuilleumier, R. J. Chem. Phys. 2007, 126, 034511.
46. Winter, B.; Faubel, M.; Hertel, I. V.; Pettenkofer, C.; Bradforth, S. E.; Jagoda-Cwiklik, B.; Cwiklik, L.; Jungwirth, P. J. Am. Chem. Soc. 2006, 128, 3864.
47. Kirchner, B. ChemPhysChem 2007, 8, 41.
48. Markovitch, O.; Agmon, N. J. Phys. Chem. A 2007, 111, 2253.
49. Levine, R. D. Molecular Reaction Dynamics; Cambridge University Press: New York, 2005.
50. Izvekov, S.; Voth, G. A. J. Chem. Phys. 2005, 123, 044505. Erratum: ibid. 2006, 124, 039901.
51. VandeVondele, J.; Mohamed, F.; Krack, M.; Hutter, J.; Sprik, M.; Parrinello, M. J. Chem. Phys. 2005, 122, 014515.
52. Voth, G. A. Adv. them. Phys. 1996, 93, 135.
53. Boese, A. D.; Doltsinis, N. L.; Handy, N. C.; Sprik, M. J. Chem. Phys. 2000, 112, 1670.
54. CPMD V3.11 Copyright IBM Corp 1990-2006, Copyright MPI fuer Festkoerperforschung Stuttgart 1997-2001.
55. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
56. Schwegler, E.; Grossman, J. C.; Gygi, F.; Galli, G. J. Chem. Phys. 2004, 121, 5400.
57. Grossman, J. C.; Schwegler, E.; Draeger, E. W.; Gygi, F.; Galli, G. J. Chem. Phys. 2004, 120, 300.
58. Chandra, A.; Tuckerman, M. E.; Marx, D. Phys. Rev. Lett. 2007, 99, 145901.
59. Luzar, A.; Chandler, D. Nature 1996, 379, 55.
60. Starr, F. W.; Nielsen, J. K.; Stanley, H. E. Phys. Rev. E 2000, 62, 579.
61. Egelstaff, P. A. An Introduction to the Liquid State; Oxford University Press: Oxford, 2nd edition, 1994.
62. Botti, A.; Bruni, F.; Ricci, M. A.; Soper, A. K. J. Chem. Phys. 2006, 125, 014508.
63. Pines, E.; Huppert, D.; Agmon, N. J. Chem. Phys. 1988, 88, 5620.
64. Mohammed, O. F.; Pines, D.; Nibbering, E. T. J.; Pines, E. Angew. Chem., Int. Ed. 2007, 46, 1458.
65. Mohammed, O. F.; Pines, D.; Pines, E.; Nibbering, E. T. J. Chem. Phys. 2007, 341, 240.
66. Siwick, B. J.; Bakker, H. J. J Am. Chem. Soc. 2007, 129, 13412.
67. Siwick, B. J.; Cox, M. J.; Bakker, H. J. Biophys. J. 2008, 93, 1571.