-
1
-
-
3843096194
-
-
10.1126/science.209.4455.451
-
F. H. Stillinger, Science 209, 451 (1980). 10.1126/science.209.4455.451
-
(1980)
Science
, vol.209
, pp. 451
-
-
Stillinger, F.H.1
-
2
-
-
0036703676
-
Water structure from scattering experiments and simulation
-
DOI 10.1021/cr0006831
-
T. Head-Gordon and G. Hura, Chem. Rev. 102, 2651 (2002). 10.1021/cr0006831 (Pubitemid 35377628)
-
(2002)
Chemical Reviews
, vol.102
, Issue.8
, pp. 2651-2670
-
-
Head-Gordon, T.1
Hura, G.2
-
3
-
-
77954047502
-
-
10.1080/00268971003762134
-
G. N. I. Clark, C. D. Cappa, R. J. S. J. D. Smith, and T. Head-Gordon, Mol. Phys. 108, 1415 (2010). 10.1080/00268971003762134
-
(2010)
Mol. Phys.
, vol.108
, pp. 1415
-
-
Clark, G.N.I.1
Cappa, C.D.2
Smith, R.J.S.J.D.3
Head-Gordon, T.4
-
5
-
-
29244471731
-
A general purpose model for the condensed phases of water: TIP4P/2005
-
DOI 10.1063/1.2121687, 234505
-
J. L. F. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005). 10.1063/1.2121687 (Pubitemid 41828986)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.23
, pp. 1-12
-
-
Abascal, J.L.F.1
Vega, C.2
-
6
-
-
2342558053
-
The Structure of the First Coordination Shell in Liquid Water
-
DOI 10.1126/science.1096205
-
P. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L. A. Naslund, T. K. Hirsch, L. Ojamae, P. Glatzel, L. G.M. Pettersson, and A. Nilsson, Science 304, 995 (2004). 10.1126/science.1096205 (Pubitemid 38638094)
-
(2004)
Science
, vol.304
, Issue.5673
, pp. 995-999
-
-
Wernet, Ph.1
Nordlund, D.2
Bergmann, U.3
Cavalleri, M.4
Odelius, N.5
Ogasawara, H.6
Naslund, L.A.7
Hirsch, T.K.8
Ojamae, L.9
Glatzel, P.10
Pettersson, L.G.M.11
Nilsson, A.12
-
7
-
-
48949116116
-
-
10.1016/j.cplett.2008.04.077
-
T. Tokushima, Y. Harada, O. Takahashi, Y. Senba, H. Ohashi, L. G.M. Pettersson, A. Nilsson, and S. Shin, Chem. Phys. Lett. 460, 387 (2008). 10.1016/j.cplett.2008.04.077
-
(2008)
Chem. Phys. Lett.
, vol.460
, pp. 387
-
-
Tokushima, T.1
Harada, Y.2
Takahashi, O.3
Senba, Y.4
Ohashi, H.5
Pettersson, L.G.M.6
Nilsson, A.7
Shin, S.8
-
8
-
-
0036836445
-
-
10.1016/S0167-7322(02)00094-6
-
B. Guillot, J. Mol. Liq. 101, 219 (2002). 10.1016/S0167-7322(02)00094-6
-
(2002)
J. Mol. Liq.
, vol.101
, pp. 219
-
-
Guillot, B.1
-
9
-
-
3442883879
-
-
10.1103/PhysRevLett.92.255701
-
E. Sanz, C. Vega, J. L. F. Abascal, and L. G. MacDowell, Phys. Rev. Lett. 92, 255701 (2004). 10.1103/PhysRevLett.92.255701
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 255701
-
-
Sanz, E.1
Vega, C.2
Abascal, J.L.F.3
MacDowell, L.G.4
-
10
-
-
57449109985
-
-
10.1039/b805531a
-
C. Vega, J. L. F. Abascal, M. M. Conde, and J. L. Aragones, Faraday Discuss. 141, 251 (2009). 10.1039/b805531a
-
(2009)
Faraday Discuss.
, vol.141
, pp. 251
-
-
Vega, C.1
Abascal, J.L.F.2
Conde, M.M.3
Aragones, J.L.4
-
12
-
-
0036400844
-
Hydration theory for molecular biophysics
-
DOI 10.1016/S0065-3233(02)62011-X
-
M. E. Paulaitis and L. R. Pratt, Adv. Protein Chem. 62, 283 (2002). 10.1016/S0065-3233(02)62011-X (Pubitemid 35204874)
-
(2002)
Advances in Protein Chemistry
, vol.62
, pp. 283-310
-
-
Paulaitis, M.E.1
Pratt, L.R.2
-
14
-
-
62849106600
-
-
Springer Series in Chemical Physics, Vol., edited by C. Chipot and A. Pohorille (Springer, New York), Cha 9, p
-
L. R. Pratt and D. Asthagiri, Free Energy Calculations: Theory and Applications in Chemistry and Biology, Springer Series in Chemical Physics, Vol. 86, edited by, C. Chipot, and, A. Pohorille, (Springer, New York, 2007), Chap. 9, pp. 323-351.
-
(2007)
Free Energy Calculations: Theory and Applications in Chemistry and Biology
, vol.86
, pp. 323-351
-
-
Pratt, L.R.1
Asthagiri, D.2
-
15
-
-
34548152970
-
4
-
DOI 10.1021/ja071037n
-
D. Asthagiri, H. S. Ashbaugh, A. Piryatinski, M. E. Paulaitis, and L. R. Pratt, J. Am. Chem. Soc. 129, 10133 (2007). 10.1021/ja071037n (Pubitemid 47312954)
-
(2007)
Journal of the American Chemical Society
, vol.129
, Issue.33
, pp. 10133-10140
-
-
Asthagiri, D.1
Ashbaugh, H.S.2
Piryatinski, A.3
Paulaitis, M.E.4
Pratt, L.R.5
-
16
-
-
35248895893
-
Balancing local order and long-ranged interactions in the molecular theory of liquid water
-
DOI 10.1063/1.2766940
-
J. K. Shah, D. Asthagiri, L. R. Pratt, and M. E. Paulaitis, J. Chem. Phys. 127, 144508 (2007). 10.1063/1.2766940 (Pubitemid 47569022)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.14
, pp. 144508
-
-
Shah, J.K.1
Asthagiri, D.2
Pratt, L.R.3
Paulaitis, M.E.4
-
19
-
-
73149113583
-
-
10.1016/j.cplett.2009.12.013
-
D. Asthagiri, P. D. Dixit, S. Merchant, M. E. Paulaitis, L. R. Pratt, S. B. Rempe, and S. Varma, Chem. Phys. Lett. 485, 1 (2010). 10.1016/j.cplett.2009. 12.013
-
(2010)
Chem. Phys. Lett.
, vol.485
, pp. 1
-
-
Asthagiri, D.1
Dixit, P.D.2
Merchant, S.3
Paulaitis, M.E.4
Pratt, L.R.5
Rempe, S.B.6
Varma, S.7
-
20
-
-
0030774472
-
Multistate Gaussian model for electrostatic solvation free energies
-
DOI 10.1021/ja971148u
-
G. Hummer, L. R. Pratt, and A. E. Garcia, J. Am. Chem. Soc. 119, 8523 (1997). 10.1021/ja971148u (Pubitemid 27404577)
-
(1997)
Journal of the American Chemical Society
, vol.119
, Issue.36
, pp. 8523-8527
-
-
Hummer, G.1
Pratt, L.R.2
Garcia, A.E.3
-
22
-
-
0036423588
-
-
10.1146/annurev.physchem.53.090401.093500
-
L. R. Pratt, Annu. Rev. Phys. Chem. 53, 409 (2002). 10.1146/annurev. physchem.53.090401.093500
-
(2002)
Annu. Rev. Phys. Chem.
, vol.53
, pp. 409
-
-
Pratt, L.R.1
-
23
-
-
0034624397
-
+ in liquid water [9]
-
DOI 10.1021/ja9924750
-
S. B. Rempe, L. R. Pratt, G. Hummer, J. D. Kress, R. L. Martin, and T. Redondo, J. Am. Chem. Soc. 122, 966 (2000). 10.1021/ja9924750 (Pubitemid 30094413)
-
(2000)
Journal of the American Chemical Society
, vol.122
, Issue.5
, pp. 966-967
-
-
Rempe, S.B.1
Pratt, L.R.2
Hummer, G.3
Kress, J.D.4
Martin, R.L.5
Redondo, A.6
-
24
-
-
0035392380
-
+ in liquid water
-
DOI 10.1016/S0378-3812(01)00426-5, PII S0378381201004265
-
S. B. Rempe and L. R. Pratt, Fluid Phase Equilib. 183-184, 121 (2001). 10.1016/S0378-3812(01)00426-5 (Pubitemid 32706554)
-
(2001)
Fluid Phase Equilibria
, vol.183-184
, pp. 121-132
-
-
Rempe, S.B.1
Pratt, L.R.2
-
25
-
-
0142217438
-
-
10.1016/j.cplett.2003.09.007
-
D. Asthagiri, L. R. Pratt, J. D. Kress, and M. A. Gomez, Chem. Phys. Lett. 380, 530 (2003). 10.1016/j.cplett.2003.09.007
-
(2003)
Chem. Phys. Lett.
, vol.380
, pp. 530
-
-
Asthagiri, D.1
Pratt, L.R.2
Kress, J.D.3
Gomez, M.A.4
-
26
-
-
0037436971
-
2+ (aq) speciation
-
DOI 10.1016/S0009-2614(03)00227-6, PII S0009261403002276
-
D. Asthagiri and L. R. Pratt, Chem. Phys. Lett. 371, 613 (2003). 10.1016/S0009-2614(03)00227-6 (Pubitemid 36379718)
-
(2003)
Chemical Physics Letters
, vol.371
, Issue.5-6
, pp. 613-619
-
-
Asthagiri, D.1
Pratt, L.R.2
-
28
-
-
11744348751
-
-
10.1021/jp982873+
-
G. Hummer, S. Garde, A. E. Garcia, M. E. Paulaitis, and L. R. Pratt, J. Phys. Chem. B 102, 10469 (1998). 10.1021/jp982873+
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 10469
-
-
Hummer, G.1
Garde, S.2
Garcia, A.E.3
Paulaitis, M.E.4
Pratt, L.R.5
-
29
-
-
0029831068
-
An information theory model of hydrophobic interactions
-
DOI 10.1073/pnas.93.17.8951
-
G. Hummer, S. Garde, A. E. Garcia, A. Pohorille, and L. R. Pratt, Proc. Natl. Acad. Sci. U.S.A. 93, 8951 (1996). 10.1073/pnas.93.17.8951 (Pubitemid 26281998)
-
(1996)
Proceedings of the National Academy of Sciences of the United States of America
, vol.93
, Issue.17
, pp. 8951-8955
-
-
Hummer, G.1
Garde, S.2
Garcia, A.E.3
Pohorille, A.4
Pratt, L.R.5
-
30
-
-
0035969719
-
Quasi-chemical theory for the statistical thermodynamics of the hard-sphere fluid
-
DOI 10.1021/jp011525w
-
L. R. Pratt, R. A. LaViolette, M. A. Gomez, and M. E. Gentile, J. Phys. Chem. B 105, 11662 (2001). 10.1021/jp011525w (Pubitemid 35338399)
-
(2001)
Journal of Physical Chemistry B
, vol.105
, Issue.47
, pp. 11662-11668
-
-
Pratt, L.R.1
LaViolette, R.A.2
Gomez, M.A.3
Gentile, M.E.4
-
32
-
-
84953648015
-
-
10.1063/1.462133
-
A. P. Lyubartsev, A. A. Martsinovski, S. V. Shevkunov, and P. N. Vorontsov-Velyaminov, J. Chem. Phys. 96, 1776 (1992). 10.1063/1.462133
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1776
-
-
Lyubartsev, A.P.1
Martsinovski, A.A.2
Shevkunov, S.V.3
Vorontsov-Velyaminov, P.N.4
-
33
-
-
11744360108
-
-
10.1063/1.464202
-
P. Attard, J. Chem. Phys. 98, 2225 (1993). 10.1063/1.464202
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 2225
-
-
Attard, P.1
-
34
-
-
1642586012
-
-
10.1063/1.1642601
-
K. M. berg, A. P. Lyubartsev, S. P. Jacobsson, and A. Laaksonen, J. Chem. Phys. 120, 3770 (2004). 10.1063/1.1642601
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 3770
-
-
Berg, K.M.1
Lyubartsev, A.P.2
Jacobsson, S.P.3
Laaksonen, A.4
-
36
-
-
5744249209
-
-
10.1063/1.1699114
-
N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953). 10.1063/1.1699114
-
(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
-
44
-
-
5244304444
-
-
10.1016/0021-9991(76)90078-4
-
C. H. Bennett, J. Comp. Phys. 22, 245 (1976). 10.1016/0021-9991(76)90078- 4
-
(1976)
J. Comp. Phys.
, vol.22
, pp. 245
-
-
Bennett, C.H.1
-
47
-
-
33244497652
-
Colloquium: Scaled particle theory and the length scales of hydrophobicity
-
DOI 10.1103/RevModPhys.78.159
-
H. S. Ashbaugh and L. R. Pratt, Rev. Mod. Phys. 78, 159 (2006). 10.1103/RevModPhys.78.159 (Pubitemid 43277183)
-
(2006)
Reviews of Modern Physics
, vol.78
, Issue.1
-
-
Ashbaugh, H.S.1
Pratt, L.R.2
-
48
-
-
33745121519
-
An analysis of molecular packing and chemical association in liquid water using quasichemical theory
-
DOI 10.1063/1.2202350
-
A. Paliwal, D. Asthagiri, L. R. Pratt, H. S. Ashbaugh, and M. E. Paulaitis, J. Chem. Phys. 124, 224502 (2006). 10.1063/1.2202350 (Pubitemid 43893869)
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.22
, pp. 224502
-
-
Paliwal, A.1
Asthagiri, D.2
Pratt, L.R.3
Ashbaugh, H.S.4
Paulaitis, M.E.5
-
50
-
-
77953075513
-
-
10.1063/1.3437061
-
V. Weber, S. Merchant, P. D. Dixit, and D. Asthagiri, J. Chem. Phys. 132, 204509 (2010). 10.1063/1.3437061
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 204509
-
-
Weber, V.1
Merchant, S.2
Dixit, P.D.3
Asthagiri, D.4
|