How the odd-even effects on the inter-molecular potentials propagate to the order parameter in the 4-cyano-4'n-alkylbiphenyl series

Molecular Crystals and Liquid Crystals

Volumn 465, Issue 1, 2007, Pages 175-186

  Cacelli, Ivo ^a   De Gaetani, Luca ^a   Prampolini, Giacomo ^a   Tani, Alessandro ^a  

^a UNIVERSITY OF PISA   (Italy)

Author keywords

Ab initio Force fields; Condensed matter; Liquid crystals; Simulation methods

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; DIMERS; LIQUID CRYSTALS; MOLECULAR DYNAMICS;

AB INITIO FORCE-FIELDS; CONDENSED MATTER;

MOLECULAR ORIENTATION;

EID: 34247384026     PISSN: 15421406     EISSN: 15635287     Source Type: Journal    
DOI: 10.1080/15421400701205818     Document Type: Conference Paper

References (24)

1. Cornell, W. D., Cieplak, P., Bayly, C. I., Gould, I. R., Merz, K. M., Ferguson, D. M., Spellmeyer, D. C., Fox, T., Caldwell, J. W., & Kollmann, P. A. (1995). J. Am. Chem. Soc., 117, 5179.
2. Jorgensen, W. L. & Tirado-Rives, J. (1988). J. Phys. Chem. B, 110, 1657.
3. Brooks, B. R., Bruccoeri, R. E., Olafson, B. D., States, D. J., Swaminanthan, S., & Karplus, M. (1983). J. Comp. Chem., 4, 187.
4. Hermans, J., Berendsen, H. J. C., van Gusteren, W. F., & Postma, J. P. M. (1984). Biopolymers, 23, 1.
5. Adam, C. J., Clark, S. J., Wilson, M. R., Ackland, G. J., & Crain, J. (1998). Mol. Phys., 93, 947.
6. Cheung, D. L., Clark, S. J., & Wilson, M. R. (2002). Phys. Rev. E, 65, 051709.
7. Hanemann, T., Haase, W., Svodoba, I., & Fuess, H. (1995). Liq. Cryst., 19, 699.
8. Adam, C. J., Ferrarini, A., Wilson, M. R., Ackland, G. J., & Crain, J. (1999). Mol. Phys., 97, 541.
9. Emsley, J. W., Luckhurst, G. R., & Stockley, C. P. (1982). Proc. R. Soc. Lond. A, 381, 117.
10. Gray, G. W. & Mosley, A. (1976). J. Chem. Soc., Perkin Trans., 21, 97.
11. Bizzarri, M., Cacelli, I., Prampolini, G., & Tani, A. (2004). J. Phys. Chem. A, 108, 10336.
12. Amovilli, C., Cacelli, I., Campanile, S., & Prampolini, G. (2002). J. Chem. Phys., 117, 3003.
13. Cacelli, I., De Gaetani, L., Prampolini, G., & Tani, A. (2007). in press.
14. Boys, S. F. & Bernardi, F. (1970). Mol. Phys., 19, 553.
15. Cacelli, I., Prampolini, G., & Tani, A. (2005). J. Phys. Chem. B, 109, 3531.
16. Paschen, D. & Geiger, A. (2000). MOSCITO 3.9, Department of Physical Chemistry: University of Dortmund.
17. Berendsen, H. J. C., Postma, J. P. M., van Gusteren, W. F., Di Nola, A., & Haak, J. R. (1984). J. Chem. Phys., 81, 3684.
18. Allen, M. P. & Tildesley, D. J. (1987). Computer Simulation of Liquids, Clarendon: Oxford.
19. Darden, T. A., York, D., & Pedersen, L. (1993). J. Chem. Phys., 98, 10089.
20. Essmann, U., Perera, L., Berkowitz, M. L., Darden, A., Lee, H., & Pedersen, L. (1995). J. Chem. Phys., 103, 8577.
21. Ryckaert, J. P., Ciccotti, G., & Berendsen, H. J. C. (1977). J. Comput. Phys., 55, 3336.
22. Luckhurst, G. R. & Veracini, C. A. (1994). The Molecular Dynamics of Liquid Crystals, NATO ASI series, Kluwer: Dordrecht.
23. Kobinata, S., Kobayashi, T., Yoshida, H., Chandani, A. D. L., & Maeda, S. (1986). J. Mol. Struct., 146, 373.
24. Berardi, R., Muccioli, L., & Zannoni, C. (2004). Chem. Phys. Chem., 5, 104.