A molecular dynamics view of some kinetic and structural aspects of melting in the acetic acid crystal

Journal of Molecular Structure

Volumn 485-486, Issue , 1999, Pages 485-499

  Gavezzotti, A ^a  

^a UNIVERSITY OF MILAN   (Italy)

Author keywords

Crystal melting; Molecular dynamics

Indexed keywords

ACETIC ACID; METHYL GROUP; OXYGEN;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CRYSTAL STRUCTURE; HYDROGEN BOND; KINETICS; LOW TEMPERATURE; MOLECULAR DYNAMICS; PHASE TRANSITION; STRUCTURE ANALYSIS;

EID: 0033543207     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(99)00056-3     Document Type: Article

References (31)

1. P. Simamora, S.H. Yalkowski, SAR and QSAR in Environ. Res. 1 (1993) 293.
2. J.S. Chickos, C.M. Braton, D.G. Hesse, J.F. Liebman, J. Org. Chem. 56 (1991) 927.
3. R.M. Dannenfelser, N. Surendran, S.H. Yalkowski, SAR and QSAR in Environ. Res. 1 (1993) 273.
4. A. Gavezzotti, J. Chem. Soc. Perkin II (1995) 1399.
5. J.W.M. Frenken, Endeavour 14 (1990) 2.
6. M. Keskin, S. Ozgan, Mol. Cryst. Liquid Cryst. 269 (1995) 149.
7. R. Agrawal, D.A. Kofke, Molec. Phys. 85 (1995) 43.
8. L.A. Baez, P. Clancy, J. Chem. Phys. 102 (1995) 8138.
9. A. Brodka, T.W. Zerda, J. Chem. Phys. 97 (1992) 5669.
10. K. Esselink, P.A.J. Hilbers, B.W.H. van Beest, J. Chem. Phys. 101 (1994) 9033.
11. A. Gavezzotti, Acc. Chem. Res. 27 (1994) 309.
12. A. Gavezzotti, G. Filippini, Chem. Comm. (1998) 287.
13. L.S. Bartell, J. Phys. Chem. 99 (1995) 1080.
14. A. Gavezzotti, Chem. Eur. J. 5 (1999) 567.
15. W.L. Jorgensen, D.S. Maxwell, J. Tirado-Rives, J. Am. Chem. Soc. 118 (1996) 11 225.
16. I. Nahringbauer, Acta Chem. Scand. 24 (1970) 453.
17. P.-G. Jonsson, Acta Cryst. B 27 (1971) 893.
18. L. Leiserowitz, Acta Cryst. B 32 (1976) 775.
19. A. Gavezzotti, G. Filippini, J. Phys. Chem. 98 (1994) 4831.
20. W.F. van Gunsteren, S.R. Billeter, A.A. Eising, P.M. Hunenberger, P. Kruger, A.E. Mark, W.R.P. Scott, I.G. Tironi. Biomolecular Simulation: The GROMOS96 Manual and User Guide, BIOMOS b.v., Zürich-Groningen, 1996.
21. A. Gavezzotti, Faraday Disc. 106 (1997) 63.
22. G. Filippini, A. Gavezzotti, B.P. van Eijck, unpublished results.
23. K.B. Wiberg, J. Am. Chem. Soc. 108 (1986) 5817.
24. J.M. Briggs, T.B. Nguyen, W.L. Jorgensen, J. Phys. Chem. 95 (1991) 3315.
25. B.P. van Eijck, Molec. Simulation 13 (1994) 221.
26. E.S. Domalski, E.D. Hearing, J. Phys. Chem. Ref. Data 22 (1993) 805.
27. J.S. Chickos, in: J.F. Liebman, A. Greenberg (Eds.), Molecular Structure and Energetics, 2, VCH, New York, 1987.
28. A. Gavezzotti, Crystallogr. Rev. 7 (1998) 5.
29. Z. Berkovitch-Yellin, L. Leiserowitz, J. Am. Chem. Soc. 102 (1980) 7677.
30. M.R. Johnson, M. Neumann, B. Nicolai, P. Smith, G.J. Kearley, Chem. Phys. 215 (1997) 343.
31. J.D. Dunitz, A. Gavezzotti, Ace. Chem. Res., in press.