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Volumn 115, Issue 23, 2001, Pages 10758-10768

Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions

(2) Mahoney, Michael W a Jorgensen, William L a

a Yale University (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DENSITY OF LIQUIDS; HAMILTONIANS; INTEGRAL EQUATIONS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; QUANTUM THEORY; STATISTICAL MECHANICS; THERMODYNAMIC PROPERTIES;

ELECTRONIC POLARIZATION; INTRAMOLECULAR FLEXIBILITY; PATH INTEGRAL CALCULATIONS; POLARIZABILITY EFFECTS; QUANTUM MECHANICAL EFFECTS;

WATER;

EID: 0035894472 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1418243 Document Type: Article

Times cited : (114)

References (94)

1
- 0000014013
- edited by J. M. Haile and G. A. Mansoori (American Chemical Society, Washington, D.C.)
- (1983) Molecular-Based Study of Fluids, ACS Advances in Chemistry Series 204 , pp. 297
- Beveridge, D.L.¹ Mezei, M.² Mehrotra, P.K.³ Marchese, F.T.⁴ Ravi-Shankar, G.⁵ Vasu, T.⁶ Swaminathan, S.⁷

2
- 0004016501
- (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

3
- 0002775934
- edited by B. Pullman (Reidel, Dordrecht)
- (1981) Intermolecular Forces , pp. 331
- Berendsen, H.J.C.¹ Postma, J.P.M.² Van Gunsteren, W.F.³ Hermans, J.⁴

4
- 0007723332
- Ph.D. thesis, University of Groningen
- (1985)
- Postma, J.P.M.¹

5
- 1242346370
- (1987) J. Phys. Chem. , vol.91 , pp. 6269
- Berendsen, H.J.C.¹ Grigera, J.R.² Straatsma, T.P.³

6
- 51149211502
- (1974) J. Chem. Phys. , vol.60 , pp. 1545
- Stillinger, F.H.¹ Rahman, A.²

7
- 84921719735
- (Oxford University Press, Oxford)
- (1969) The Structure and Properties of Water
- Eisenberg, D.¹ Kauzmann, W.²

8
- 0003591661
- (World Scientific, Singapore)
- (1996) Water in Biology, Chemistry, and Physics
- Robinson, G.W.¹ Zhu, S.B.² Singh, S.³ Evans, M.W.⁴

9
- 0000464739
- (1994) J. Chem. Phys. , vol.101 , pp. 4466
- Chialvo, A.A.¹ Cummings, P.T.²

10
- 0001133323
- (1991) J. Chem. Phys. , vol.94 , pp. 2873
- Chalasinski, G.¹ Szczesniak, M.M.² Cieplak, P.³ Scheiner, S.⁴

11
- 0001523624
- (1997) Phys. Rev. Lett. , vol.78 , pp. 2409
- Harrington, S.¹ Zhang, R.² Poole, P.H.³ Sciortino, F.⁴ Stanley, H.E.⁵

12
- 0344103144
- (1975) J. Chem. Eng. Data , vol.20 , pp. 97
- Kell, G.S.¹

13
- 0000378529
- (1976) Science , vol.193 , pp. 1121
- Angell, C.A.¹ Kanno, H.²

14
- 0000587160
- (1980) J. Chem. Phys. , vol.73 , pp. 1940
- Kanno, H.¹ Angell, C.A.²

15
- 0000407903
- (1982) J. Phys. Chem. , vol.86 , pp. 998
- Angell, C.A.¹ Oguni, M.² Sichina³

16
- 33845282357
- (1987) J. Phys. Chem. , vol.91 , pp. 3354
- Speedy, R.J.¹

17
- 0003559366
- (Reinhold, New York)
- (1940) Properties of Ordinary Water Substance
- Dorsey, N.E.¹

18
- 36449005110
- (1994) J. Chem. Phys. , vol.100 , pp. 6692
- Billeter, S.R.¹ King, P.M.² Van Gunsteren, W.F.³

19
- 0001264227
- (1996) Phys. Rev. Lett. , vol.76 , pp. 1651
- Cho, C.H.¹ Singh, S.² Robinson, G.W.³

20
- 0000337544
- (1993) J. Phys. Chem. , vol.97 , pp. 13841
- Wallqvist, A.¹ Berne, B.J.²

21
- 0344804469
- (1994) J. Chem. Phys. , vol.101 , pp. 9837
- Baez, L.A.¹ Clancy, P.²

22
- 36448998542
- (1995) J. Chem. Phys. , vol.102 , pp. 6559
- Wallqvist, A.¹ Astrand, P.O.²

23
- 0000298606
- (1996) J. Chem. Phys. , vol.105 , pp. 4742
- Svishchev, I.M.¹ Kusalik, P.G.² Wang, J.³ Boyd, R.J.⁴

24
- 0000256814
- (1992) Nature (London) , vol.360 , pp. 324
- Poole, P.H.¹ Sciortino, F.² Essmann, U.³ Stanley, H.E.⁴

25
- 33645826293
- (1993) Phys. Rev. E , vol.48 , pp. 3799
- Poole, P.H.¹ Sciortino, F.² Essmann, U.³ Stanley, H.E.⁴

26
- 24444475043
- (1997) Phys. Rev. E , vol.55 , pp. 727
- Sciortino, F.¹ Poole, P.H.² Essmann, U.³ Stanley, H.E.⁴

27
- 0000035913
- (1998) J. Comput. Chem. , vol.19 , pp. 1179
- Jorgensen, W.L.¹ Jenson, C.²

28
- 0000020246
- (2000) J. Chem. Phys. , vol.112 , pp. 8910
- Mahoney, M.W.¹ Jorgensen, W.L.²

29
- 0035155532
- (2001) J. Chem. Phys. , vol.114 , pp. 363
- Mahoney, M.W.¹ Jorgensen, W.L.²

30
- 0001196127
- (1989) Chem. Phys. , vol.131 , pp. 157
- Watanabe, K.¹ Klein, M.L.²

31
- 33845378399
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 829
- Mortier, W.J.¹ Van Genechten, K.² Gasteiger, J.³

32
- 36448999850
- (1994) J. Chem. Phys. , vol.101 , pp. 6141
- Rick, S.W.¹ Stuart, S.J.² Berne, B.J.³

33
- 33646409342
- (1993) J. Chem. Phys. , vol.99 , pp. 2972
- Dang, L.X.¹ Garrett, B.C.²

34
- 0000651116
- (1997) J. Chem. Phys. , vol.106 , pp. 8149
- Dang, L.X.¹ Chang, T.M.²

35
- 0000804990
- (1991) J. Chem. Phys. , vol.95 , pp. 2791
- Zhu, S.B.¹ Singh, S.² Robinson, G.W.³

36
- 0001692893
- (1991) J. Phys. Chem. , vol.95 , pp. 6211
- Zhu, S.B.¹ Yao, S.² Zhu, J.B.³ Singh, S.⁴ Robinson, G.W.⁵

37
- 0000474023
- (1990) Chem. Phys. , vol.148 , pp. 439
- Wallqvist, A.¹

38
- 16144366229
- (1996) Chem. Phys. Lett. , vol.250 , pp. 19
- Tironi, I.G.¹ Brunne, R.M.² Van Gunsteren, W.F.³

39
- 0011784684
- (1986) Phys. Rev. A , vol.33 , pp. 2679
- Lie, G.C.¹ Clementi, E.²

40
- 0001136627
- (1992) J. Chem. Phys. , vol.96 , pp. 8450
- Smith, D.E.¹ Haymet, A.D.J.²

41
- 0342917936
- (1991) Mol. Phys. , vol.74 , pp. 515
- Wallqvist, A.¹ Teleman, O.²

42
- 0001251663
- (1985) Phys. Rev. B , vol.31 , pp. 2643
- Toukan, K.¹ Rahman, A.²

43
- 0011493669
- (1983) Chem. Phys. Lett. , vol.98 , pp. 129
- Bopp, P.¹ Jancso, G.² Heinzinger, K.³

44
- 33845281730
- (1987) J. Phys. Chem. , vol.91 , pp. 3349
- Dang, L.X.¹ Pettitt, B.M.²

45
- 0001268394
- (1990) Mol. Phys. , vol.70 , pp. 535
- Barrat, J.L.¹ McDonald, I.R.²

46
- 0001500614
- (1991) Mol. Phys. , vol.73 , pp. 463
- Suhm, M.A.¹ Watts, R.O.²

47
- 0007772391
- (1985) J. Chem. Phys. , vol.82 , pp. 5289
- Kuharski, R.A.¹ Rossky, P.J.²

48
- 0000177336
- (1975) J. Chem. Phys. , vol.62 , pp. 1677
- Lemberg, H.L.¹ Stillinger, F.H.²

49
- 33847089287
- (1977) J. Am. Chem. Soc. , vol.99 , pp. 7403
- Owicki, J.C.¹ Scheraga, H.A.²

50
- 0001742871
- (1979) Mol. Phys. , vol.38 , pp. 1875
- Powles, J.G.¹ Rickayzen, G.²

51
- 0000705676
- (1983) J. Chem. Phys. , vol.79 , pp. 2375
- Berens, P.H.¹ Mackay, D.H.J.² White, G.M.³ Wilson, K.R.⁴

52
- 0017100947
- (1976) J. Mol. Biol. , vol.103 , pp. 227
- Warshel, A.¹ Levitt, M.²

53
- 0007772212
- edited by W. F. van Gunsteren, P. K. Weiner, and A. J. Wilkinson (Escom, Leiden)
- (1993) Computer Simulation of Biomolecular Systems , vol.2
- Field, M.J.¹

54
- 4243606192
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
- Car, R.¹ Parrinello, M.²

55
- 26544447599
- (1993) J. Chem. Phys. , vol.99 , pp. 9080
- Laasonen, K.¹ Sprik, M.² Parrinello, M.³ Car, R.⁴

56
- 0003495236
- (McGraw-Hill, New York)
- (1965) Quantum Mechanics and Path Integrals
- Feynmann, R.P.¹ Hibbs, A.R.²

57
- 33645931176
- (1981) J. Chem. Phys. , vol.74 , pp. 4078
- Chandler, D.¹ Wolynes, P.G.²

58
- 0001414035
- (1981) J. Chem. Phys. , vol.75 , pp. 1347
- Schweizer, K.S.¹ Stratt, R.M.² Chandler, D.³ Wolynes, P.G.⁴

59
- 36549097329
- (1984) J. Chem. Phys. , vol.80 , pp. 5719
- De Raedt, B.¹ Sprik, M.² Klein, M.L.³

60
- 0001068954
- (1984) Chem. Phys. Lett. , vol.103 , pp. 357
- Kuharski, R.A.¹ Rossky, P.J.²

61
- 0009522723
- (1991) J. Chem. Phys. , vol.95 , pp. 3728
- Del Buono, G.S.¹ Rossky, P.J.² Schnitker, J.³

62
- 36549095724
- (1985) J. Chem. Phys. , vol.82 , pp. 5164
- Kuharski, R.A.¹ Rossky, P.J.²

63
- 0000506263
- (1985) Chem. Phys. Lett. , vol.117 , pp. 214
- Wallqvist, A.¹ Berne, B.J.²

64
- 2942639536
- (1997) J. Chem. Phys. , vol.106 , pp. 2400
- Lobaugh, J.¹ Voth, G.A.²

65
- 0000288095
- (1964) J. Chem. Phys. , vol.41 , pp. 680
- Nemethy, G.¹ Scheraga, H.A.²

66
- 0007772213
- (unpublished results)
- Jorgensen, W.L.¹

67
- 0003397206
- (Elsevier, Amsterdam)
- (1973) Theory of Electric Polarization, 2nd Ed. , vol.1
- Bottcher, C.J.F.¹

68
- 0003570657
- (Oxford University Press, Oxford)
- (1986) Theory of Dielectrics
- Frohlich, H.¹

69
- 5744249209
- (1953) J. Chem. Phys. , vol.21 , pp. 1087
- Metropolis, N.¹ Rosenbluth, A.W.² Rosenbluth, M.N.³ Teller, A.H.⁴ Teller, E.⁵

70
- 0003679217
- Yale University, New Haven, CT
- (1997) Boss, Version 3.8
- Jorgensen, W.L.¹

71
- 0035367305
- (2001) J. Chem. Phys. , vol.114 , pp. 9337
- Mahoney, M.W.¹ Jorgensen, W.L.²

72
- 33750587438
- (1984) J. Chem. Phys. , vol.81 , pp. 3684
- Berendsen, H.J.C.¹ Postma, J.P.M.² Van Gunsteren, W.F.³ DiNola, A.⁴ Haak, J.R.⁵

73
- 0007722804
- Pacific Northwest National Laboratory, Richland, WA
- (1999) Poldyn
- Dang, L.X.¹

74
- 0004300892
- University of California, San Francisco, CA
- (1991) Amber, Version 4.0
- Pearlman, D.A.¹ Case, D.A.² Caldwell, J.C.³ Seibel, G.L.⁴ Singh, U.C.⁵ Weiner, P.⁶ Kollman, P.A.⁷

75
- 85052507481
- (Oxford University Press, Oxford)
- (1987) Computer Simulation of Liquids
- Allen, M.P.¹ Tildesley, D.J.²

76
- 84870726202
- (Academic, San Diego, California)
- (1996) Understanding Molecular Simulation
- Frenkel, D.¹ Smit, B.²

77
- 0021515659
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 6638
- Jorgensen, W.L.¹ Madura, J.D.² Swenson, C.J.³

78
- 0029912748
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 11225
- Jorgensen, W.L.¹ Maxwell, D.S.² Tirado-Rives, J.³

79
- 0042139363
- (1983) Chem. Phys. , vol.82 , pp. 303
- Swanton, D.J.¹ Bacskay, G.B.² Hush, N.S.³

80
- 36549100040
- (1986) J. Chem. Phys. , vol.84 , pp. 5715
- Swanton, D.J.¹ Bacskay, G.B.² Hush, N.S.³

81
- 46149133757
- (1986) Chem. Phys. , vol.107 , pp. 47
- Soper, A.K.¹ Phillips, M.G.²

82
- 4244068134
- (1986) Chem. Phys. , vol.101-107
- Soper, A.K.¹

83
- 0034317110
- (2000) J. Chem. Phys. , vol.113 , pp. 9140
- Hura, G.¹ Sorenson, J.M.² Glaeser, R.M.³ Head-Gordon, T.⁴

84
- 0034316640
- (2000) J. Chem. Phys. , vol.113 , pp. 9149
- Sorenson, J.M.¹ Hura, G.² Glaeser, R.M.³ Head-Gordon, T.⁴

85
- 0032607258
- (1999) J. Chem. Phys. , vol.110 , pp. 8019
- Jedlovszky, P.¹ Richardi, J.²

86
- 34248165547
- (1988) Mol. Phys. , vol.64 , pp. 325
- Madura, J.D.¹ Pettitt, B.M.² Calef, D.F.³

87
- 0343614206
- (1998) J. Chem. Phys. , vol.108 , pp. 10220
- Van Der Spoel, D.¹ Van Maaren, P.J.² Berendsen, H.J.C.³

88
- 0042357570
- (1998) Physica A , vol.257 , pp. 213
- Stanley, H.E.¹ Buldyrev, S.V.² Canpolat, M.³ Meyer, M.⁴ Mishima, O.⁵ SadrLahijany, M.R.⁶ Scala, A.⁷ Starr, F.W.⁸

89
- 0001825510
- (1975) Adv. Chem. Phys. , vol.31 , pp. 1
- Stillinger, F.H.¹

90
- 0000782351
- (2000) J. Phys. Chem. B , vol.104 , pp. 2391
- Chen, B.¹ Xing, J.² Siepmann, J.I.³

91
- 0032072663
- (1998) J. Chem. Phys. , vol.108 , pp. 8528
- Jedlovszky, P.¹ Brodholt, J.P.² Bruni, F.³ Ricci, M.A.⁴ Soper, A.K.⁵ Valluari, R.⁶

92
- 18344379950
- (1999) Phys. Rev. Lett. , vol.82 , pp. 3308
- Silvestrelli, P.L.¹ Parrinello, M.²

93
- 0142057630
- (1999) J. Chem. Phys. , vol.111 , pp. 3572
- Silvestrelli, P.L.¹ Parrinello, M.²

94
- 0034831674
- (2001) J. Chem. Phys. , vol.114 , pp. 2276
- Rick, S.W.¹

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