Distributions of extreme contributions to binding energies of molecules in liquids

Chemical Physics Letters

Volumn 487, Issue 1-3, 2010, Pages 24-27

  Chempath, Shaji ^a   Pratt, Lawrence R ^b   Paulaitis, Michael E ^c  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b Tulane University   (United States)

^c The Ohio State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EXTREME VALUE; GUMBEL DISTRIBUTION; INTERMOLECULAR INTERACTIONS; LIQUID WATER; MOLECULAR CONTRIBUTION; MOLECULAR MECHANISM; SIMULATION DATA; VALUE DISTRIBUTION;

BINDING ENERGY; LIQUIDS; MOLECULES;

WEIBULL DISTRIBUTION;

EID: 76049097459     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.01.023     Document Type: Article

References (21)

1. Mahoney M.W., and Jorgensen W.L. J. Chem. Phys. 112 (2000) 8910
2. Fennell C.J., and Gezelter J.D. J. Chem. Phys. 124 (2006) 234104
3. Paschek D. J. Chem. Phys. 120 (2004) 6674
4. Web site for obtaining source code given in this Letter and other potentially useful modules. .
5. Gupta A., Chempath S., Sanborn M.J., Clark L.A., and Snurr R.Q. Mol. Simul. 29 (2003) 29
6. Chempath S., Pratt L.R., and Paulaitis M.E. J. Chem. Phys. 130 (2009) 054113
7. Hummer G., Rasaiah J., and Noworyta J. Nature 414 (2001) 188
8. Eisenberg D., and Kauzmann W. The Structure and Properties of Water (1969), Oxford University Press, New York (Chapter 5 gives a helpful survey of structural models of liquid water)
9. Asthagiri D., Dixit P.D., Merchant S., Paulaitis M.E., Pratt L.R., Rempe S.B., and Varma S. Chem. Phys. Lett. 485 (2010) 1
10. Shah J., Asthagiri D., Pratt L.R., and Paulaitis M.E. J. Chem. Phys. 127 (2007) 144508
11. Asthagiri D., Ashbaugh H.S., Piryatinski A., Paulaitis M.E., and Pratt L.R. J. Am. Chem. Soc. 129 (2007) 101330
12. Asthagiri D., Merchant S., and Pratt L.R. J. Chem. Phys. 128 (2008) 244512
13. Chempath S., and Pratt L.R. J. Phys. Chem. B 113 (2009) 4147
14. Paliwal A., Asthagiri D., Pratt L.R., Ashbaugh H.S., and Paulaitis M.E. J. Chem. Phys. (2006) 124
15. Gumbel E.J. Statistics of Extremes (1958), Columbia University Press, New York
16. Castillo E., Hadi A.S., Balakrishnan N., and Sarabia J.M. Extreme Value and Related Models with Applications in Engineering and Science (2005), John Wiley & Sons
17. Pratt L.R., and Asthagiri D. In: Chipot C., and Pohorille A. (Eds). Free Energy Calculations: Theory and Applications in Chemistry and Biology (2006), Springer, Berlin 323
18. Morrow T.I., and Maginn E.J. Fluid Phase Equil. 217 (2004) 97
19. Bramwell S.T., et al. Phys. Rev. Lett. 84 (2000) 3744
20. Nanda H., Lu N., and Woolf T. J. Chem. Phys. 122 (2005) 134110
21. Berendsen H.J.C., Grigera J.R., and Straatsma T.P. J. Phys. Chem. 91 (1987) 6269