Rapid calculation of the structures of solutions with ab initio interaction potentials

Journal of Physical Chemistry A

Volumn 106, Issue 29, 2002, Pages 6689-6693

  Wood, Robert H ^a   Liu, Wenbin ^a   Doren, Douglas J ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COORDINATION NUMBER;

COMPUTER SIMULATION; FREE ENERGY; HYDRATION; SOLUTIONS;

MOLECULAR DYNAMICS;

EID: 0037173889     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020361w     Document Type: Article

References (14)

1. Wood, R.H.; Yezdimer, E.M.; Sakane, S.; Barriocanal, J.A.; Doren, D.J. J. Chem. Phys. 1999, 110, 1329.
2. Sakane, S.; Yezdimer, E.M.; Liu, W.; Barriocanal, J.A.; Doren, D.J.; Wood, R.H. J. Chem. Phys. 2000, 113, 2583.
3. Liu, W.; Sakane, S.; Wood, R.H.; Doren, D.J. J. Phys. Chem. A 2002, 106, 1409.
4. Torrie, G.M.; Valleau, J.P. Chem. Phys. Lett. 1974, 28, 578.
5. Torrie, G.M.; Valleau, J.P. J. Comput. Phys. 1977, 23, 187.
6. Allen, M.P.; Tildesley, D.J. Computer Simulation of Liquids; Clarendon Press: Oxford, U.K., 1987.
7. Caldwell, J.; Dang, L.X.; Kollman, P.A. J. Am. Chem. Soc. 1990, 112, 9144.
8. Rick, S.W.; Stuart, S.J.; Berne, B.J. J. Chem. Phys. 1994, 101, 6141.
9. Savitzky, A.; Golay, M.J.E. Anal. Chem. 1964, 36, 1627.
10. Efron, B. The jackknife, the Bootstrap and other resampling plans; Society for Applied Mathematics: Philadephia PA, 1982.
11. Silvestrelli, P.L.; Parrinello, M. J. Chem. Phys. 1999, 111, 3572.
12. Sopor, A.K. Chem. Phys. 2000, 258, 121.
13. Chialvo, A.A.; Yezdimer, E.M.; Driesner, T.; Cummings, P.T. Chem. Phys. 2000, 258, 109.
14. Sorenson, J.M.; Hura, G.; Glaeser, R.M.; Head-Gordon, T. J. Chem. Phys. 2000, 113, 9149.