Polarizable molecules in the vibrational spectroscopy of water

Proceedings of the National Academy of Sciences of the United States of America

Volumn 102, Issue 33, 2005, Pages 11611-11616

  Harder, Edward ^a   Eaves, Joel D ^b   Tokmakoff, Andrei ^b   Berne, B J ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

^b MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Hydrogen bond dynamics; Molecular dynamics; Polarizable force fields

Indexed keywords

DEUTERIUM OXIDE; WATER;

ARTICLE; ATOM; COMPARATIVE STUDY; DIPOLE; ELECTRONICS; EXPERIMENT; FORCE; HYDROGEN BOND; LIQUID; MICROSCOPY; MOLECULAR DYNAMICS; POLARIZATION; PRIORITY JOURNAL; SPECTROSCOPY; SURFACE CHARGE; TIME; VIBRATION; VIBRATIONAL SPECTROSCOPY;

EID: 23844546212     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.0505206102     Document Type: Article

References (37)

1. Rahman, A. & Stillinger, F. H. (1974) Phys. Rev. A 10, 368-378.
2. Stillinger, F. H. (1980) Science 209, 451-457.
3. Silvestrelli, P. L & Parrinello, M. (1999) J. Chem. Phys. 111, 3572-3580.
4. Rick, S. W., Stuart, S. J. & Berne, B. J. (1994) J. Chem. Phys. 101, 6141-6156.
5. Rick, S. W. & Berne, B. J. (1996) J. Am. Chem. Soc. 118, 672-679.
6. Stern, H. A., Berne, B. J. & Friesner, R. A. (2001) J. Chem. Phys. 115, 2237-2251.
7. Harder, E., Kim, B., Friesner, R. A. & Berne, B. J. (2005) J. Chem. Theory Comput. 1, 169-180.
8. Schmitt, U. W. & Voth, G. A. (1999) J. Chem. Phys. 111, 9361-9381.
9. Margulis, C. J. & Berne, B. J. (2002) J. Phys. Chem. B 106, 10748-10752.
10. Warshel, A. (2003) Annu. Rev. Biophys. Biomol. Struct. 32, 425-443.
11. Stillinger, F. H. (1975) Adv. Chem. Phys. 31, 1-101.
12. Fecko, C. J., Eaves, J. D. & Tokmakoff, A. (2002) J. Chem. Phys. 117, 1139-1154.
13. Fleming, G. & Cho, M. (1996) Annu. Rev. Phys. Chem. 47, 109-134.
14. Novak, A. (1974) Structure and Bonding, eds. Dunitz, J., Hemmerich, P., Holm, R., Ibers, J., Jorgensen, C., Neilands, J., Reinen, D. & Williams, R. (Springer, New York), Vol. 18, pp. 177-216.
15. Fecko, C. J., Eaves, J. D., Loparo, J. J., Tokmakoff, A. & Geissler, P. L. (2003) Science 301, 1698-1702.
16. Asbury, J. B., Steinel, T., Stromberg, C., Corcelli, S. A., Lawrence, C. P., Skinner, J. L. & Payer, M. D. (2004) J. Phys. Chem. A 108, 1107-1119.
17. Fecko, C. J., Loparo, J. J., Roberts, S. T. & Tokmakoff, A. (2005) J. Chem. Phys. 122, 54506.
18. Lawrence, C. P. & Skinner, J. L. (2003) J. Chem. Phys. 118, 264-272.
19. Moller, K. B., Rey, R. & Hynes, J. T. (2004) J. Phys. Chem. A 108, 1275-1289.
20. Harder, E. (2004) Ph.D. thesis (Columbia University, New York).
21. Berendsen, H. J. C., Grigera, J. R. & Straatsma, T. P. (1987) J. Phys. Chem. 91, 6269-6271.
22. Xu, H., Stern, H. A. & Berne, B. J. (2002) J. Phys. Chem. B 106, 2054-2060.
23. van Belle, D., Froeyen, M., Lippens, G. & Wodak, S. J. (1992) Mol. Phys. 77, 239-255.
24. Dang, L. X. & Chang, T. (1997) J. Chem. Phys. 106, 8149-8159.
25. Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W. & Klein, M. L. (1983) J. Chem. Phys. 79, 926-935.
26. Rick, S. W. (2004) J. Chem. Phys. 120, 6085-6093.
27. Tuckerman, M. E., Martyna, G. J. & Klein, M. L. (1992) J. Chem. Phys. 97, 2635-2643.
28. Corcelli, S. A., Lawrence, C. P., Asbury, J. B., Steinel, T., Fayer, M., D. & Skinner, J. L. (2004) J. Chem. Phys. 121, 8897-8900.
29. Corcelli, S. A., Lawrence, C. P. & Skinner, J. L. (2004) J. Chem. Phys. 120, 8107-8117.
30. Reimers, J. R. & Watts, R. O. (1984) Mol. Phys. 52, 357-381.
31. Gordon, R. G. (1968) Adv. Magn. Reson. 3, 1-42.
32. Murphy, W. F. (1977) J. Chem. Phys. 67, 5877-5882.
33. Morita, A. & Kato, S. (1999) J. Chem. Phys. 110, 11987-11998.
34. Klaus, R., Moller, K. & Hynes, J. (2002) J. Phys. Chem. A 106, 11993-11996.
35. Sette, F., Ruocco, G., Krisch, M., Bergmann, U., Masciovecchio, C., Mazzacurati, V., Signorelli, G. & Verbeni, R. (1995) Phys. Rev. Lett. 75, 850-853.
36. Balucani, U., Ruocco, G., Torcini, A. & Vallauri, R. (1993) Phys. Rev. E 47, 1677-1684.
37. Rabani, E., Gezelter, D. & Berne, B. J. (1997) J. Chem. Phys. 107, 6867-6876.