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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 102, 2004 - Issue 9-10: Special Issue: In Honour of Ruth Lynden-Bell
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Original Articles

The rotational centroid and its application in quantum molecular dynamics simulations

Pages 927-937 | Received 13 Jan 2004, Published online: 20 Feb 2007

References

References

  • Feynman RP Hibbs AR 1965 Quantum Mechanics and Path Integrals New York McGraw-Hill Feynman, R. P. 1972 Statistical Mechanics: a Set of Lectures (Redwood City, CA: Addison-Wesley)
  • Berne BJ Thirumalai D 1986 Annu. Rev. phys. Chem. 37 401 Chandler, D. 1991 Liquids, Freezing and Glass Transition, edited by J. P. Hansen, D. Levesque and J. Zinn-Justin (Amsterdam: North-Holland)
  • Parinello M Rahman A 1984 J. chem. Phys. 80 860 Walqvist, A., and Berne, B. J. 1985 Chem. Phys. Lett 117, 214
  • Kuharski RA Rossky PJ 1985 J. chem. Phys. 82 3728 del Buono, G. S., Rossky, P. J., and Schnitker, J., 1991 ibid.,95, 3728
  • Lobaough , J and Voth , GA . 1997 . J. chem. Phys. , 106 : 2400
  • Voth G 1996 Advances in Chemical Physics XCIII edited by I. Prigogine and S. A. Rice (New York: John Wiley & Sons); Voth, G. A. 2000 Theoretical Methods in Condensed Phase Chemistry , edited by S. D. Schwartz (Dordrecht, Boston: Kluwer Academic Publishers)
  • Cao J Voth GA 1993 J. chem. Phys. 99 10070 1994, ibid., 100, 5093; 1994, ibid., 100, 5106; 1994, ibid., 101, 6157; 1994, ibid., 101, 6168; Jang, S., and Voth, G. A. 1999 ibid., 111, 2357; 1999, ibid., 111, 2371
  • Wallqvist A Mountain RD 1999 Reviews in Computational Chemistry 13 edited by K. B. Lipkowitz and D. B. Boyd (New York: John Wiley & Sons); Guillot, B. 2002 J. molec. Liq. 101, 219; Kusalik, P. G., and Svishchev, I. M., 1994, Science 265, 1219
  • For a review on the use of path integrals in rigid rotors see Marx D Müser MH 1999 J. Phys.: condens. Matter 11 R117
  • Schulman LS 1981 Techniques and Applications of Path Integration New York John Wiley & Sons
  • Evans DJ Murad S 1989 Molec. Phys. 68 6 Evans, D. J. 1977 ibid.34, 317; Evans, D. J., and Murad, S., 1977, ibid., 34, 327
  • Buss , SR and Fillmore , JP . 2001 . ACM T Graphic , 20 : 95
  • Jogensen , WL , Chandresekhar , J , Madura , JD , Impley , RW and Klein , ML . 1983 . J. chem. Phys. , 79 : 926
  • Gubskaya , AV and Kusalik , PG . 2002 . J. chem. Phys. , 117 : 5290
  • Martina , GJ and Klein , ML . 1992 . J. chem. Phys. , 97 : 2635
  • Allen MP Tildesley DJ 1989 Computer Simulation of Liquids New York Oxford University Press
  • Hernandez de la Pe∼na L Kusalik PG 2004 J. chem. Phys. submitted
  • Pavese , M , Jang , S and Voth , GA . 2000 . Pararell Comput. , 26 : 1025

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