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Volumn 13, Issue 13, 2011, Pages 6270-6279

Molecular dynamics and Monte Carlo simulations for the structure of the aqueous trimethylammonium chloride solution in the 0.2-1 molar range

(2) Monti, Susanna a Nagy, Peter I b

a CNR (Italy)

b UNIVERSITY OF TOLEDO (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84962356014 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/c0cp02898c Document Type: Article

Times cited : (11)

References (57)

1
- 0003516749
- 3rd edn, W. H. Freeman and Company, New York
- P. W. Atkins, Physical Chemistry, 3rd edn, W. H. Freeman and Company, New York, 1986
- (1986) Physical Chemistry
- Atkins, P.W.¹

2
- 84962430590
- P. I. Nagy, A. Maheshwari, Y.-W. Kim, W. S. Messer Jr. J. Phys. Chem. B, 2010, 114, 349.
- (2010) J. Phys. Chem. B , vol.114 , pp. 349
- Nagy, P.I.¹ Maheshwari, A.² Kim, Y.-W.³ Messer, W.S.⁴

3
- 84962359443
- See, e.g
- See, e.g. M. D. Liptak, G. C. Shields J. Am. Chem. Soc., 2001, 123, 7314.
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 7314
- Liptak, M.D.¹ Shields, G.C.²

4
- 84961974409
- M. D. Liptak, K. C. Gross, P. G. Seybold, S. Feldgus, G. C. Shields J. Am. Chem. Soc., 2002, 124, 6421.
- (2002) J. Am. Chem. Soc. , vol.124 , pp. 6421
- Liptak, M.D.¹ Gross, K.C.² Seybold, P.G.³ Feldgus, S.⁴ Shields, G.C.⁵

5
- 17144418459
- G. A. Kaminski J. Phys. Chem. B, 2005, 109, 5884.
- (2005) J. Phys. Chem. B , vol.109 , pp. 5884
- Kaminski, G.A.¹

6
- 37049084164
- M. Moriyasu, A. Kato, Y. Hashimoto J. Chem. Soc., Perkin Trans. 2, 1986, 515.
- (1986) J. Chem. Soc., Perkin Trans. 2 , pp. 515
- Moriyasu, M.¹ Kato, A.² Hashimoto, Y.³

7
- 84961974331
- G. Alagona, C. Ghio, P. I. Nagy Phys. Chem. Chem. Phys., 2010, 12, 10173.
- (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 10173
- Alagona, G.¹ Ghio, C.² Nagy, P.I.³

8
- 84961982081
- P. I. Nagy, M. R. Dhananjeyan, P. W. Erhardt THEOCHEM, 2009, 895, 116.
- (2009) THEOCHEM , vol.895 , pp. 116
- Nagy, P.I.¹ Dhananjeyan, M.R.² Erhardt, P.W.³

9
- 0034301427
- P. G. Kusalik, A. P. Lyubartsev, D. L. Bergman, A. Laaksonen J. Phys. Chem. B, 2000, 104, 9533.
- (2000) J. Phys. Chem. B , vol.104 , pp. 9533
- Kusalik, P.G.¹ Lyubartsev, A.P.² Bergman, D.L.³ Laaksonen, A.⁴

10
- 33745467540
- S. Paul, G. N. Patey J. Phys. Chem. B, 2006, 110, 10514.
- (2006) J. Phys. Chem. B , vol.110 , pp. 10514
- Paul, S.¹ Patey, G.N.²

11
- 39849109368
- P. I. Nagy, G. Völgyi, K. Takács-Novák J. Phys. Chem. B, 2008, 112, 2085.
- (2008) J. Phys. Chem. B , vol.112 , pp. 2085
- Nagy, P.I.¹ Völgyi, G.² Takács-Novák, K.³

12
- 33845183124
- J. K. Buckner, W. L. Jorgensen J. Am. Chem. Soc., 1989, 111, 2507.
- (1989) J. Am. Chem. Soc. , vol.111 , pp. 2507
- Buckner, J.K.¹ Jorgensen, W.L.²

13
- 0001691609
- H. G. Hertz, B. Lindman, V. Siepe Ber. Bunsens-Ges. Phys. Chem., 1969, 73, 542.
- (1969) Ber. Bunsens-Ges. Phys. Chem. , vol.73 , pp. 542
- Hertz, H.G.¹ Lindman, B.² Siepe, V.³

14
- 0003904893
- New York, Springer-Verlag
- P. Walters, Introduction to Ergodic Theory, New York, Springer-Verlag, 2000
- (2000) Introduction to Ergodic Theory
- Walters, P.¹

15
- 84986513567
- C. M. Breneman, K. B. Wiberg J. Comput. Chem., 1990, 11, 361.
- (1990) J. Comput. Chem. , vol.11 , pp. 361
- Breneman, C.M.¹ Wiberg, K.B.²

16
- 84986516411
- P. Cieplak, W. D. Cornell, C. I. Bayly, P. A. Kollman J. Comput. Chem., 1995, 16, 1357.
- (1995) J. Comput. Chem. , vol.16 , pp. 1357
- Cieplak, P.¹ Cornell, W.D.² Bayly, C.I.³ Kollman, P.A.⁴

17
- 3042524904
- C. I. Bayly, P. Cieplak, W. D. Cornell, P. A. Kollman J. Phys. Chem., 1993, 97, 10269.
- (1993) J. Phys. Chem. , vol.97 , pp. 10269
- Bayly, C.I.¹ Cieplak, P.² Cornell, W.D.³ Kollman, P.A.⁴

18
- 84946893847
- S. Miertus, E. Scrocco, J. Tomasi Chem. Phys., 1981, 55, 117.
- (1981) Chem. Phys. , vol.55 , pp. 117
- Miertus, S.¹ Scrocco, E.² Tomasi, J.³

19
- 84962432699
- S. Miertus, J. Tomasi Chem. Phys., 1982, 65, 239.
- (1982) Chem. Phys. , vol.65 , pp. 239
- Miertus, S.¹ Tomasi, J.²

20
- 11744256643
- J. Tomasi, M. Persico Chem. Rev., 1994, 94, 2027.
- (1994) Chem. Rev. , vol.94 , pp. 2027
- Tomasi, J.¹ Persico, M.²

21
- 84962428823
- J. Tomasi, B. Mennucci, E. Cancès THEOCHEM, 1999, 464, 211.
- (1999) THEOCHEM , vol.464 , pp. 211
- Tomasi, J.¹ Mennucci, B.² Cancès, E.³

22
- 84961980477
- J. Tomasi, B. Mennucci, R. Cammi Chem. Rev., 2005, 105, 2999.
- (2005) Chem. Rev. , vol.105 , pp. 2999
- Tomasi, J.¹ Mennucci, B.² Cammi, R.³

23
- 0000189651
- A. D. Becke J. Chem. Phys., 1993, 98, 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

24
- 0345491105
- C. Lee, W. Yang, R. G. Parr Phys. Rev. B: Condens. Matter, 1988, 37, 785.
- (1988) Phys. Rev. B: Condens. Matter , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

25
- 84873055189
- Wiley, New York
- W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab initio Molecular Orbital Theory, Wiley, New York, 1986
- (1986) Ab initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

27
- 20544433165
- A. Bondi J. Phys. Chem., 1966, 68, 441.
- (1966) J. Phys. Chem. , vol.68 , pp. 441
- Bondi, A.¹

28
- 84962429930
- P. I. Nagy, G. Alagona, C. Ghio J. Chem. Theory Comput., 2007, 3, 1249.
- (2007) J. Chem. Theory Comput. , vol.3 , pp. 1249
- Nagy, P.I.¹ Alagona, G.² Ghio, C.³

29
- 58049201323
- University of California, San Francisco
- D. A. Case, T. A. Darden, T. E. Cheatham, III, C. L. Simmerling, J. Wang, R. E. Duke, R. Luo, M. Crowley, R. C. Walker, W. Zhang, K. M. Merz, B. Wang, S. Hayik, A. Roitberg, G. Seabra, I. Kolossváry, K. F. Wong, F. Paesani, J. Vanicek, X. Wu, S. R. Brozell, T. Steinbrecher, H. Gohlke, L. Yang, C. Tan, J. Mongan, V. Hornak, G. Cui, D. H. Mathews, M. G. Seetin, C. Sagui, V. Babin, and P. A. Kollman, AMBER 10, University of California, San Francisco, 2008
- (2008) AMBER 10
- Case, D.A.¹ Darden, T.A.² Cheatham, T.E.³ Simmerling, C.L.⁴ Wang, J.⁵ Duke, R.E.⁶ Luo, R.⁷ Crowley, M.⁸ Walker, R.C.⁹ Zhang, W.¹⁰ Merz, K.M.¹¹ Wang, B.¹² Hayik, S.¹³ Roitberg, A.¹⁴ Seabra, G.¹⁵ Kolossváry, I.¹⁶ Wong, K.F.¹⁷ Paesani, F.¹⁸ Vanicek, J.¹⁹ Wu, X.²⁰ more..

30
- 33846823909
- T. Darden, D. York, L. Pedersen J. Chem. Phys., 1993, 98, 10089.
- (1993) J. Chem. Phys. , vol.98 , pp. 10089
- Darden, T.¹ York, D.² Pedersen, L.³

31
- 33645961739
- U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, L. G. Pedersen J. Chem. Phys., 1995, 103, 8577.
- (1995) J. Chem. Phys. , vol.103 , pp. 8577
- Essmann, U.¹ Perera, L.² Berkowitz, M.L.³ Darden, T.⁴ Lee, H.⁵ Pedersen, L.G.⁶

32
- 0031334264
- M. F. Crowley, T. A. Darden, T. E. Cheatham III, D. W. Deerfield II J. Supercomput., 1997, 11, 255.
- (1997) J. Supercomput. , vol.11 , pp. 255
- Crowley, M.F.¹ Darden, T.A.² Cheatham, T.E.³ Deerfield, D.W.⁴

33
- 0003879302
- L. R. Pratt and G. Hummer, American Institute of Physics, Melville, NY
- C. Sagui, and T. A. Darden, in Simulation and Theory of Electrostatic Interactions in Solution, ed. L. R. Pratt and G. Hummer, American Institute of Physics, Melville, NY, 1999, pp. 104-113.
- (1999) Simulation and Theory of Electrostatic Interactions in Solution , pp. 104-113
- Sagui, C.¹ Darden, T.A.²

34
- 36749107785
- H. C. J. Andersen Chem. Phys., 1980, 72, 2384.
- (1980) Chem. Phys. , vol.72 , pp. 2384
- Andersen, H.C.J.¹

35
- 0004016501
- W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, M. L. Klein J. Chem. Phys., 1983, 79, 926.
- (1983) J. Chem. Phys. , vol.79 , pp. 926
- Jorgensen, W.L.¹ Chandrasekhar, J.² Madura, J.D.³ Impey, R.W.⁴ Klein, M.L.⁵

36
- 0001511659
- R. E. Verrall, B. E. Conway J. Phys. Chem., 1966, 70, 3961.
- (1966) J. Phys. Chem. , vol.70 , pp. 3961
- Verrall, R.E.¹ Conway, B.E.²

37
- 0003447920
- Yale University, New Haven, CT
- W. L. Jorgensen, BOSS, Version 4.8, Biochemical and Organic Simulation System User’s Manual, Yale University, New Haven, CT, 2007
- (2007) BOSS, Version 4.8, Biochemical and Organic Simulation System User’s Manual
- Jorgensen, W.L.¹

38
- 0029912748
- W. L. Jorgensen, D. S. Maxwell, J. Tirado-Rives J. Am. Chem. Soc., 1996, 118, 11225.
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 11225
- Jorgensen, W.L.¹ Maxwell, D.S.² Tirado-Rives, J.³

39
- 0033606250
- R. C. Rizzo, W. L. Jorgensen J. Am. Chem. Soc., 1999, 121, 4827.
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 4827
- Rizzo, R.C.¹ Jorgensen, W.L.²

40
- 84977266737
- P. P. Ewald Ann. Phys. (Leipzig), 1921, 369, 253.
- (1921) Ann. Phys. (Leipzig) , vol.369 , pp. 253
- Ewald, P.P.¹

41
- 0003451443
- Oxford University Press, Oxford, UK
- M. P. Allen, and D. Tildesley, Computer Simulations of Liquids, Oxford University Press, Oxford, UK, 1987
- (1987) Computer Simulations of Liquids
- Allen, M.P.¹ Tildesley, D.²

42
- 36849122972
- R. W. Zwanzig J. Chem. Phys., 1952, 22, 1420.
- (1952) J. Chem. Phys. , vol.22 , pp. 1420
- Zwanzig, R.W.¹

43
- 0004504539
- W. L. Jorgensen, C. Ravimohan J. Chem. Phys., 1985, 83, 3050.
- (1985) J. Chem. Phys. , vol.83 , pp. 3050
- Jorgensen, W.L.¹ Ravimohan, C.²

44
- 0009590921
- W. L. Jorgensen Acc. Chem. Res., 1989, 22, 184.
- (1989) Acc. Chem. Res. , vol.22 , pp. 184
- Jorgensen, W.L.¹

45
- 0025115609
- J. A. Ippolito, R. S. Alexander, D. W. Christianson J. Mol. Biol., 1990, 215, 457.
- (1990) J. Mol. Biol. , vol.215 , pp. 457
- Ippolito, J.A.¹ Alexander, R.S.² Christianson, D.W.³

46
- 0034276355
- L. Degrève, F. L. B. da Silva J. Mol. Liq., 2000, 87, 217.
- (2000) J. Mol. Liq. , vol.87 , pp. 217
- Degrève, L.¹ Da Silva, F.L.B.²

47
- 0037192670
- D. S. Vieira, L. Degrève J. Mol. Struct. (THEOCHEM), 2002, 580, 127.
- (2002) J. Mol. Struct. (THEOCHEM) , vol.580 , pp. 127
- Vieira, D.S.¹ Degrève, L.²

48
- 35948966376
- P. Auffinger, T. E. Cheatham III, A. C. Vaiana J. Chem. Theory Comput., 2007, 3, 1851.
- (2007) J. Chem. Theory Comput. , vol.3 , pp. 1851
- Auffinger, P.¹ Cheatham, T.E.² Vaiana, A.C.³

49
- 77149136136
- Y. Luo, B. Roux J. Phys. Chem. Lett., 2010, 1, 183.
- (2010) J. Phys. Chem. Lett. , vol.1 , pp. 183
- Luo, Y.¹ Roux, B.²

50
- 77954730162
- P.-A. Cazade, J. Dweik, B. Coasne, F. Henn, J. Palmeri J. Phys. Chem. C, 2010, 114, 12245.
- (2010) J. Phys. Chem. C , vol.114 , pp. 12245
- Cazade, P.-A.¹ Dweik, J.² Coasne, B.³ Henn, F.⁴ Palmeri, J.⁵

51
- 0029635997
- L. X. Dang, P. A. Kollman J. Phys. Chem., 1995, 99, 55.
- (1995) J. Phys. Chem. , vol.99 , pp. 55
- Dang, L.X.¹ Kollman, P.A.²

52
- 0001380613
- G. N. Patey, S. L. Carnie J. Chem. Phys., 1983, 78, 5183.
- (1983) J. Chem. Phys. , vol.78 , pp. 5183
- Patey, G.N.¹ Carnie, S.L.²

53
- 36749104937
- F. Hirata, P. J. Rossky, B. M. Pettitt J. Chem. Phys., 1983, 78, 4133.
- (1983) J. Chem. Phys. , vol.78 , pp. 4133
- Hirata, F.¹ Rossky, P.J.² Pettitt, B.M.³

54
- 0001358939
- P. G. Kusalik, G. N. Patey J. Chem. Phys., 1983, 79, 4468.
- (1983) J. Chem. Phys. , vol.79 , pp. 4468
- Kusalik, P.G.¹ Patey, G.N.²

55
- 36549095343
- B. M. Pettitt, P. J. Rossky J. Chem. Phys., 1986, 84, 5836.
- (1986) J. Chem. Phys. , vol.84 , pp. 5836
- Pettitt, B.M.¹ Rossky, P.J.²

56
- 33845282182
- L. X. Dang, B. M. Pettitt J. Am. Chem. Soc., 1987, 109, 5531.
- (1987) J. Am. Chem. Soc. , vol.109 , pp. 5531
- Dang, L.X.¹ Pettitt, B.M.²

57
- 36549096494
- L. X. Dang, B. M. Pettitt J. Chem. Phys., 1987, 86, 6560.
- (1987) J. Chem. Phys. , vol.86 , pp. 6560
- Dang, L.X.¹ Pettitt, B.M.²

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