Pure and Applied Chemistry

Pure Appl. Chem., 2007, Vol. 79, No. 8, pp. 1345-1359

http://dx.doi.org/10.1351/pac200779081345

Computational quantum mechanics: An underutilized tool in thermodynamics

References

• 1. See, e.g., A. R. Leach. Molecular Modelling, Principles and Application, 2nd ed., Prentice-Hall, Englewood Cliffs, NJ (2001).
• 2. <www.gaussian.com>.
• 3. Jaguar distributed by Schrodinger, Inc. <www.schrodinger.com>.
• 4. <www.turbomole.com>.
• 5. M. S. Gordon, M. W. Schmidt. In Theory and Applications of Computational Chemistry, C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria (Eds.), Chap. 41, Elsevier, Amsterdam (2005).
• 6. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, J. A. Pople. J. Chem. Phys. 109, 7764 (1998). (http://dx.doi.org/10.1063/1.477422)
• 7. M. J. Janik, B. B. Bardin, R. J. Davis, M. Neurock. J. Phys. Chem. B 110, 4170 (2006). (http://dx.doi.org/10.1021/jp0553176)
• 8. A. R. Leach. Molecular Modelling, Principles and Application, 2nd ed., Sect. 11.13, Prentice-Hall, Englewood Cliffs, NJ (2001).
• 9. D. Frenkel, B. Smit. Understanding Molecular Simulation: From Algorithms to Applications, pp. 370-374, Academic Press, New York (2002).
• 10. A. K. Sum, S. I. Sandler, P. K. Naicker. Fluid Phase Equilibr. 199, 5 (2002). (http://dx.doi.org/10.1016/S0378-3812(01)00795-6)
• 11. B. Liu, A. D. McLean. J. Chem. Phys. 59, 4557 (1973). (http://dx.doi.org/10.1063/1.1680654)
• 12. S. F. Boys, F. Bernardi. Mol. Phys. 19, 553 (1970). (http://dx.doi.org/10.1080/00268977000101561)
• 13. J. B. Klauda, S. L. Garrison, J. Jiang, G. Arora, S. I. Sandler. J. Phys. Chem. A 108, 107 (2004). (http://dx.doi.org/10.1021/jp035639e)
• 14. S. L. Garrison, S. I. Sandler. J. Phys. Chem. B 108, 18972 (2004). (http://dx.doi.org/10.1021/jp048731z)
• 15. S. L. Garrison, S. I. Sandler. J. Chem. Phys. 117, 10571 (2002). (http://dx.doi.org/10.1063/1.1520135)
• 16. S. L. Garrison, S. I. Sandler. J. Chem. Phys. 123, 054506 (2005). (http://dx.doi.org/10.1063/1.1991855)
• 17. M. Hloucha, A. K. Sum, S. I. Sandler. J. Chem. Phys. 113, 5401 (2000). (http://dx.doi.org/10.1063/1.1289888)
• 18. A. W. Meredith, L. Ming, S. Nordholm. Chem. Phys. 220, 63 (1997). (http://dx.doi.org/10.1016/S0301-0104(97)00101-8)
• 19. J. M. Hermida-Ramon, O. Engkvist, G. J. Karlstrom. J. Comput. Chem. 19, 1816 (1998). (http://dx.doi.org/10.1002/(SICI)1096-987X(199812)19:16<1816::AID-JCC3>3.0.CO;2-O)
• 20. P. K. Naicker, A. K. Sum, S. I. Sandler. J. Chem. Phys. 118, 4086 (2003). (http://dx.doi.org/10.1063/1.1540624)
• 21. B. Guillot. J. Mol. Liq. 101, 219 (2002). (http://dx.doi.org/10.1016/S0167-7322(02)00094-6)
• 22. H. A. Stern, F. Rittner, B. J. Berne, R. A. Friesner. J. Chem. Phys. 115, 2237 (2001). (http://dx.doi.org/10.1063/1.1376165)
• 23. C. D. Wick, G. K. Schenter. J. Chem. Phys. 124, 114505 (2006). (http://dx.doi.org/10.1063/1.2178322)
• 24. K. Leonhard, U. K. Deiters. Mol. Phys. 98, 1603 (2000). (http://dx.doi.org/10.1080/002689700424422)
• 25. (a). D. Frenkel, B. Smit. Understanding Molecular Simulation: From Algorithms to Applications, pp. 422-423, Academic Press, New York (2002);
• 25. (b). A. R. Leach. Molecular Modelling, Principles and Application, 2nd ed., p. 218, Prentice-Hall, Englewood Cliffs, NJ (2001).
• 26. S. J. Wierzchowski, D. A. Kofke. J. Chem. Phys. 119, 6092 (2003). (http://dx.doi.org/10.1063/1.1602068)
• 27. S. J. Wierzchowski, D. A. Kofke, J. Gao. J. Chem. Phys. 119, 7365 (2003). (http://dx.doi.org/10.1063/1.1607919)
• 28. R. Car, M. Parrinello. Phys. Rev. Lett. 55, 2471 (1985). (http://dx.doi.org/10.1103/PhysRevLett.55.2471)
• 29. M. J. McGrath, J. I. Siepmann, I.-F. W. Kuo, C. J. Mundy, J. VandeVondele, M. Sprik, J. Hutter, F. Mohamed, M. Krack, M. Parrinello. Comput. Phys. Commun. 169, 289 (2005). (http://dx.doi.org/10.1016/j.cpc.2005.03.065)
• 30. M. J. McGrath, J. I. Siepmann, I.-F. W. Kuo, C. J. Mundy, J. VandeVondele, J. Hutter, F.Mohamed, M. Krack. J. Phys. Chem. A 110, 640 (2006). (http://dx.doi.org/10.1021/jp0535947)
• 31. A. K. Sum. Private communication (2006).
• 32. F. Maseras, K. Morokuma. J. Comput. Chem. 16, 1170 (1995). (http://dx.doi.org/10.1002/jcc.540160911)
• 33. S. Humbel, S. Sieber, K. Morokuma. J. Chem. Phys. 105, 1959 (1996). (http://dx.doi.org/10.1063/1.472065)
• 34. M. Svensson, S. Humbel, R. D. J. Froese, To. Matsubara, S. Sieber, K. Morokuma. J. Phys. Chem. 100, 19357 (1996). (http://dx.doi.org/10.1021/jp962071j)
• 35. T. Kerdcharoen, K. Morokuma. Chem. Phys. Lett. 355, 257 (2002). (http://dx.doi.org/10.1016/S0009-2614(02)00210-5)
• 36. K. Morokuma. Bull. Korean Chem. Soc. 24, 797 (2003).
• 37. H. S. Wu, S. I. Sandler. Ind. Eng. Chem. Res. 30, 881 (1991). (http://dx.doi.org/10.1021/ie00053a010)
• 38. H. S. Wu, S. I. Sandler. Ind. Eng. Chem. Res. 30, 889 (1991). (http://dx.doi.org/10.1021/ie00053a011)
• 39. A. Fredenslund, J. Gmehling, P. Rasmussen. Vapor-Liquid Equilibrium Using UNIFAC, Elsevier, Amsterdam (1977).
• 40. R. Wittig, J. Lohmann, J. Gmehling. Ind. Eng. Chem. Res. 42, 183 (2003). (http://dx.doi.org/10.1021/ie020506l)
• 41. J. W. Kang, J. Abildskov, R. Gani, J. Cobas. Ind. Eng. Chem. Res. 41, 3260 (2002). (http://dx.doi.org/10.1021/ie010861w)
• 42. M. Fermeglia, S. Pricl. Fluid Phase Equilibr. 166, 21 (1999). (http://dx.doi.org/10.1016/S0378-3812(99)00295-2)
• 43. Y. Song, S. M. Lambert, J. M. Prausnitz. J. Chem. Phys. 91, 7840 (1989). (http://dx.doi.org/10.1063/1.457252)
• 44. M. Fermeglia, M. Ferrone, S. Pricl. Fluid Phase Equilibr. 210, 105 (2003). (http://dx.doi.org/10.1016/S0378-3812(03)00165-1)
• 45. (a). J. P. Wolbach, S. I. Sandler. AIChE J. 43, 1589 (1997); (http://dx.doi.org/10.1002/aic.690430622)
• 45. (b). J. P. Wolbach, S. I. Sandler. AIChE J. 43, 1597 (1997). (http://dx.doi.org/10.1002/aic.690430623)
• 46. J. P. Wolbach, S. I. Sandler. Ind. Eng. Chem. Res. 37, 2917 (1998). (http://dx.doi.org/10.1021/ie970781l)
• 47. M. Yarrison, W. G. Chapman. Fluid Phase Equilibr. 226, 195 (2004). (http://dx.doi.org/10.1016/j.fluid.2004.09.024)
• 48. A. K. Sum, S. I. Sandler. Ind. Eng. Chem. Res. 38, 2849 (1999). (http://dx.doi.org/10.1021/ie9900263)
• 49. G. M. Wilson. J. Am. Chem. Soc. 86, 127 (1964). (http://dx.doi.org/10.1021/ja01056a002)
• 50. D. S. Abrams, J. M. Prausnitz. AIChE J. 21, 116 (1975). (http://dx.doi.org/10.1002/aic.690210115)
• 51. S. Miertus, E. Scrocco, J. Tomasi. Chem. Phys. 55, 117 (1981). (http://dx.doi.org/10.1016/0301-0104(81)85090-2)
• 52. J. Tomasi, M. Persico. Chem. Rev. 94, 2027 (1994). (http://dx.doi.org/10.1021/cr00031a013)
• 53. J. D. Thompson, C. J. Cramer, D. G. Truhlar. J. Phys. Chem. A 108, 6532 (2004). (http://dx.doi.org/10.1021/jp0496295)
• 54. <http://comp.chem.umn.edu/solvation>.
• 55. S. T. Lin, S. I. Sandler. J. Phys. Chem. A 104, 7099 (2000). (http://dx.doi.org/10.1021/jp000091m)
• 56. S. T. Lin, S. I. Sandler. Chem. Eng. Sci. 57, 2727 (2002). (http://dx.doi.org/10.1016/S0009-2509(02)00157-4)
• 57. D. E. Nanu, B. Mennucci, T. W. de Loos. Fluid Phase Equilibr. 221, 127 (2004). (http://dx.doi.org/10.1016/j.fluid.2004.04.004)
• 58. D. E. Nanu, T. W. de Loos. Mol. Phys. 102, 235 (2004). (http://dx.doi.org/10.1080/00268970410001655871)
• 59. J. G. Kirkwood. J. Chem. Phys. 2, 351 (1934). (http://dx.doi.org/10.1063/1.1749489)
• 60. A. Klamt. J. Phys. Chem. 99, 2224 (1995). (http://dx.doi.org/10.1021/j100007a062)
• 61. A. Klamt, V. Jonas, T. Burger, J. Lohrenz. J. Phys. Chem. 102, 5074 (1998).
• 62. A. Klamt, F. Eckert. Fluid Phase Equilibr. 172, 43 (2000). (http://dx.doi.org/10.1016/S0378-3812(00)00357-5)
• 63. S. T. Lin, S. I. Sandler. Ind. Eng. Chem. Res. 41, 899 (2002). (http://dx.doi.org/10.1021/ie001047w)
• 64. A. Klamt. COSMO-RS From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design, Elsevier, Amsterdam (2005).