-
2
-
-
67650733813
-
Entropy crossover from molecular to macroscopic cavity hydration
-
Ashbaugh, H. S.: Entropy crossover from molecular to macroscopic cavity hydration. Chem. Phys. Lett. 477, 109-111 (2009).
-
(2009)
Chem. Phys. Lett.
, vol.477
, pp. 109-111
-
-
Ashbaugh, H.S.1
-
3
-
-
77950386243
-
Assessing the thermodynamic signatures of hydrophobic hydration for several common water models
-
Ashbaugh, H. S., Collett, N. J., Hatch, H. W., Staton, J. A.: Assessing the thermodynamic signatures of hydrophobic hydration for several common water models. J. Chem. Phys. 132, 124504 (2010).
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 124504
-
-
Ashbaugh, H.S.1
Collett, N.J.2
Hatch, H.W.3
Staton, J.A.4
-
4
-
-
0003553127
-
-
New York: Wiley-Interscience
-
Ben-Naim, A., Stillinger, F. H.: Water and Aqueous Solutions: Structure, Thermodynamics, and Transport Processes. Wiley-Interscience, New York (1972).
-
(1972)
Water and Aqueous Solutions: Structure, Thermodynamics, and Transport Processes
-
-
Ben-Naim, A.1
Stillinger, F.H.2
-
5
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., DiNiola, A., Haak, J. R.: Molecular dynamics with coupling to an external bath. J. Chem. Phys. 81, 3684 (1984).
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
van Gunsteren, W.F.3
Diniola, A.4
Haak, J.R.5
-
6
-
-
1242346370
-
The missing term in effective pair potentials
-
Berendsen, H. J. C., Grigera, J. R., Straatsma, T. P.: The missing term in effective pair potentials. J. Phys. Chem. 91, 6269-6271 (1987).
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 6269-6271
-
-
Berendsen, H.J.C.1
Grigera, J.R.2
Straatsma, T.P.3
-
7
-
-
67449084506
-
Dewetting and hydrophobic interaction in physical and biological systems
-
Berne, B. J., Weeks, J. D., Zhou, R.: Dewetting and hydrophobic interaction in physical and biological systems. Annu. Rev. Phys. Chem. 60, 85-103 (2009).
-
(2009)
Annu. Rev. Phys. Chem.
, vol.60
, pp. 85-103
-
-
Berne, B.J.1
Weeks, J.D.2
Zhou, R.3
-
8
-
-
38049148443
-
Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths
-
Buldyrev, S. V., Kumar, P., Debenedetti, P. G., Rossky, P. J., Stanley, H. E.: Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths. Proc. Natl. Acad. Sci. USA 104, 20177-20182 (2007).
-
(2007)
Proc. Natl. Acad. Sci. USA
, vol.104
, pp. 20177-20182
-
-
Buldyrev, S.V.1
Kumar, P.2
Debenedetti, P.G.3
Rossky, P.J.4
Stanley, H.E.5
-
9
-
-
26944481188
-
Interfaces and the driving force of hydrophobic assembly
-
Chandler, D.: Interfaces and the driving force of hydrophobic assembly. Nature 437, 640-647 (2005).
-
(2005)
Nature
, vol.437
, pp. 640-647
-
-
Chandler, D.1
-
10
-
-
33646730498
-
Local molecular field theory for effective attractions between like charged objects in systems with strong Coulomb interactions
-
Chen, Y. G., Weeks, J. D.: Local molecular field theory for effective attractions between like charged objects in systems with strong Coulomb interactions. Proc. Natl. Acad. Sci. USA 103, 7560 (2006).
-
(2006)
Proc. Natl. Acad. Sci. USA
, vol.103
, pp. 7560
-
-
Chen, Y.G.1
Weeks, J.D.2
-
11
-
-
11444260155
-
Connecting systems with short and long ranged interactions: local molecular field theory for ionic fluids
-
Chen, Y. G., Kaur, C., Weeks, J. D.: Connecting systems with short and long ranged interactions: local molecular field theory for ionic fluids. J. Phys. Chem. B 108, 19874 (2004).
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 19874
-
-
Chen, Y.G.1
Kaur, C.2
Weeks, J.D.3
-
12
-
-
41549153317
-
A new approach for efficient simulation of Coulomb interactions in ionic fluids
-
Denesyuk, N. A., Weeks, J. D.: A new approach for efficient simulation of Coulomb interactions in ionic fluids. J. Chem. Phys. 128, 124109 (2008).
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 124109
-
-
Denesyuk, N.A.1
Weeks, J.D.2
-
13
-
-
33845636030
-
A molecular dynamics study on the role of attractive and repulsive forces in internal energy, internal pressure and structure of dense fluids
-
Goharshadi, E. K., Morsali, A., Mansoori, G. A.: A molecular dynamics study on the role of attractive and repulsive forces in internal energy, internal pressure and structure of dense fluids. Chem. Phys. 331, 332-338 (2007).
-
(2007)
Chem. Phys.
, vol.331
, pp. 332-338
-
-
Goharshadi, E.K.1
Morsali, A.2
Mansoori, G.A.3
-
14
-
-
0036836445
-
A reappraisal of what we have learnt during three decades of computer simulations of water
-
Guillot, B.: A reappraisal of what we have learnt during three decades of computer simulations of water. J. Mol. Liq. 101, 219-260 (2002).
-
(2002)
J. Mol. Liq.
, vol.101
, pp. 219-260
-
-
Guillot, B.1
-
16
-
-
0003998388
-
-
91th edn., (Internet Version 2011), (Ed.), Boca Raton: CRC Press/Taylor and Francis
-
Haynes, W. M. (ed.): CRC Handbook of Chemistry and Physics, 91st edn. (Internet Version 2011). CRC Press/Taylor and Francis, Boca Raton (2011).
-
(2011)
CRC Handbook of Chemistry and Physics
-
-
Haynes, W.M.1
-
17
-
-
0037187108
-
The hydrophobic effect and the influence of solute-solvent attractions
-
Huang, D. M., Chandler, D.: The hydrophobic effect and the influence of solute-solvent attractions. J. Phys. Chem. B 106, 2047-2053 (2002).
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 2047-2053
-
-
Huang, D.M.1
Chandler, D.2
-
18
-
-
0035913519
-
Scaling of hydrophobic solvation free energies
-
Huang, D. M., Geissler, P. L., Chandler, D.: Scaling of hydrophobic solvation free energies. J. Phys. Chem. B 105, 6704-6709 (2001).
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 6704-6709
-
-
Huang, D.M.1
Geissler, P.L.2
Chandler, D.3
-
19
-
-
31544449433
-
Sensitivity analysis of thermodynamic properties of liquid water: a general approach to improve empirical potentials
-
Iordanov, T. D., Schenter, G. K., Garrett, B. C.: Sensitivity analysis of thermodynamic properties of liquid water: a general approach to improve empirical potentials. J. Phys. Chem. A 110, 762-771 (2006).
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 762-771
-
-
Iordanov, T.D.1
Schenter, G.K.2
Garrett, B.C.3
-
20
-
-
33947592021
-
Molecular mechanisms underlying the thermodynamics properties of water
-
Jirsák, J., Nezbeda, I.: Molecular mechanisms underlying the thermodynamics properties of water. J. Mol. Liq. 134, 99-106 (2007).
-
(2007)
J. Mol. Liq.
, vol.134
, pp. 99-106
-
-
Jirsák, J.1
Nezbeda, I.2
-
21
-
-
33645005101
-
Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study
-
Kuo, I.-F. W., Mundy, C. J., Eggimann, B. L., McGrath, M. J., Siepmann, J. I., Chen, B., Vieceli, J., Tobias, D. J.: Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study. J. Phys. Chem. B 110, 3738-3746 (2006).
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 3738-3746
-
-
Kuo, I.-F.W.1
Mundy, C.J.2
Eggimann, B.L.3
McGrath, M.J.4
Siepmann, J.I.5
Chen, B.6
Vieceli, J.7
Tobias, D.J.8
-
22
-
-
34547824779
-
A comparison of the structure and dynamics of liquid water at hydrophobic and hydrophilic surfaces-a molecular dynamics simulation study
-
Lee, S. H., Rossky, P. J.: A comparison of the structure and dynamics of liquid water at hydrophobic and hydrophilic surfaces-a molecular dynamics simulation study. J. Chem. Phys. 100, 3334-3345 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 3334-3345
-
-
Lee, S.H.1
Rossky, P.J.2
-
23
-
-
36549099780
-
The structure of liquid water at an extended hydrophobic surface
-
Lee, C. Y., McCammon, J. A., Rossky, P. J.: The structure of liquid water at an extended hydrophobic surface. J. Chem. Phys. 80, 4448-4455 (1984).
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 4448-4455
-
-
Lee, C.Y.1
McCammon, J.A.2
Rossky, P.J.3
-
24
-
-
0011960339
-
Hydrophobicity at small and large length scales
-
Lum, K., Chandler, D., Weeks, J. D.: Hydrophobicity at small and large length scales. J. Phys. Chem. B 103, 4570-4577 (1999).
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 4570-4577
-
-
Lum, K.1
Chandler, D.2
Weeks, J.D.3
-
25
-
-
4243422452
-
Effect of environment on hydrogen bond dynamics in liquid water
-
Luzar, A., Chandler, D.: Effect of environment on hydrogen bond dynamics in liquid water. Phys. Rev. Lett. 76, 928-931 (1996).
-
(1996)
Phys. Rev. Lett.
, vol.76
, pp. 928-931
-
-
Luzar, A.1
Chandler, D.2
-
26
-
-
79952426654
-
Optimized monotonic convex pair potentials stabilize low-coordinated crystals
-
Marcotte, E., Stillinger, F. H., Torquato, S.: Optimized monotonic convex pair potentials stabilize low-coordinated crystals. Soft Matter 7, 2332-2335 (2011).
-
(2011)
Soft Matter
, vol.7
, pp. 2332-2335
-
-
Marcotte, E.1
Stillinger, F.H.2
Torquato, S.3
-
28
-
-
58049204384
-
Interplay of local hydrogen-bonding and long-ranged dipolar forces in simulations of confined water
-
Rodgers, J. M., Weeks, J. D.: Interplay of local hydrogen-bonding and long-ranged dipolar forces in simulations of confined water. Proc. Natl. Acad. Sci. USA 105, 19136 (2008).
-
(2008)
Proc. Natl. Acad. Sci. USA
, vol.105
, pp. 19136
-
-
Rodgers, J.M.1
Weeks, J.D.2
-
29
-
-
58149328969
-
Local molecular field theory for the treatment of electrostatics
-
Rodgers, J. M., Weeks, J. D.: Local molecular field theory for the treatment of electrostatics. J. Phys., Condens. Matter 20, 494206 (2008).
-
(2008)
J. Phys., Condens. Matter
, vol.20
, pp. 494206
-
-
Rodgers, J.M.1
Weeks, J.D.2
-
30
-
-
73649105130
-
Accurate thermodynamics for short-ranged truncations of Coulomb interactions in site-site molecular models
-
Rodgers, J. M., Weeks, J. D.: Accurate thermodynamics for short-ranged truncations of Coulomb interactions in site-site molecular models. J. Chem. Phys. 131, 244108 (2009).
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 244108
-
-
Rodgers, J.M.1
Weeks, J.D.2
-
31
-
-
79957814887
-
On the efficient and accurate short-ranged simulations of uniform polar molecular liquids
-
Rodgers, J. M., Hu, Z., Weeks, J. D.: On the efficient and accurate short-ranged simulations of uniform polar molecular liquids. Mol. Phys. 109, 1195-1211 (2011).
-
(2011)
Mol. Phys.
, vol.109
, pp. 1195-1211
-
-
Rodgers, J.M.1
Hu, Z.2
Weeks, J.D.3
-
32
-
-
69549116877
-
Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions
-
Schmidt, J., VandeVondele, J., Kuo, I.-F. W., Sebastiani, D., Siepmann, J. I., Hutter, J., Mundy, C. J.: Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions. J. Phys. Chem. B 113, 11959-11964 (2009).
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 11959-11964
-
-
Schmidt, J.1
Vandevondele, J.2
Kuo, I.-F.W.3
Sebastiani, D.4
Siepmann, J.I.5
Hutter, J.6
Mundy, C.J.7
-
33
-
-
35248895893
-
Balancing local order and long-ranged interactions in the molecular theory of liquid water
-
Shah, J. K., Asthagiri, D., Pratt, L. R., Paulaitis, M. E.: Balancing local order and long-ranged interactions in the molecular theory of liquid water. J. Chem. Phys. 127, 144508 (2007).
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 144508
-
-
Shah, J.K.1
Asthagiri, D.2
Pratt, L.R.3
Paulaitis, M.E.4
-
34
-
-
0001603545
-
DL_POLY: application to molecular simulation
-
Smith, W., Yong, C., Rodger, P.: DL_POLY: application to molecular simulation. Mol. Simul. 28, 385-471 (2002).
-
(2002)
Mol. Simul.
, vol.28
, pp. 385-471
-
-
Smith, W.1
Yong, C.2
Rodger, P.3
-
35
-
-
34250434907
-
Structure in aqueous solutions of nonpolar solutes from the standpoint of scaled-particle theory
-
Stillinger, F. H.: Structure in aqueous solutions of nonpolar solutes from the standpoint of scaled-particle theory. J. Solution Chem. 2, 141-158 (1973).
-
(1973)
J. Solution Chem.
, vol.2
, pp. 141-158
-
-
Stillinger, F.H.1
-
36
-
-
79951893060
-
An improved coarse-grained model of solvation and the hydrophobic effect
-
Varilly, P., Patel, A. J., Chandler, D.: An improved coarse-grained model of solvation and the hydrophobic effect. J. Chem. Phys. 134, 074109 (2011).
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 074109
-
-
Varilly, P.1
Patel, A.J.2
Chandler, D.3
-
37
-
-
57449109985
-
What ice can teach us about water interactions: a critical comparison of the performance of different water models
-
Vega, C., Abascal, J. L. F., Conde, M. M., Aragones, J. L.: What ice can teach us about water interactions: a critical comparison of the performance of different water models. Faraday Discuss. 141, 251-276 (2009).
-
(2009)
Faraday Discuss.
, vol.141
, pp. 251-276
-
-
Vega, C.1
Abascal, J.L.F.2
Conde, M.M.3
Aragones, J.L.4
-
38
-
-
78751546212
-
Density, structure, and dynamics of water: the effect of van der Waals interactions
-
Wang, J., Román-Pérez, G., Soler, J. M., Artacho, E., Fernández-Serra, M.-V.: Density, structure, and dynamics of water: the effect of van der Waals interactions. J. Chem. Phys. 134, 024516 (2011).
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 024516
-
-
Wang, J.1
Román-Pérez, G.2
Soler, J.M.3
Artacho, E.4
Fernández-Serra, M.-V.5
-
39
-
-
0036025445
-
Connecting local structure to interface formation: a molecular scale van der Waals theory of nonuniform liquids
-
Weeks, J. D.: Connecting local structure to interface formation: a molecular scale van der Waals theory of nonuniform liquids. Annu. Rev. Phys. Chem. 53, 533-562 (2002).
-
(2002)
Annu. Rev. Phys. Chem.
, vol.53
, pp. 533-562
-
-
Weeks, J.D.1
-
40
-
-
36849103820
-
Role of repulsive forces in determining the equilibrium structure of simple liquids
-
Weeks, J. D., Chandler, D., Andersen, H. C.: Role of repulsive forces in determining the equilibrium structure of simple liquids. J. Chem. Phys. 54, 5237-5247 (1971).
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 5237-5247
-
-
Weeks, J.D.1
Chandler, D.2
Andersen, H.C.3
-
41
-
-
0001036921
-
Intermolecular forces and the nature of the liquid state
-
Widom, B.: Intermolecular forces and the nature of the liquid state. Science 157, 375-382 (1967).
-
(1967)
Science
, vol.157
, pp. 375-382
-
-
Widom, B.1
-
42
-
-
33748659267
-
Thermodynamics and dynamics of the two-scale spherically symmetric Jagla ramp model of anomalous liquids
-
Xu, L., Buldyrev, S. V., Angell, C. A., Stanley, H. E.: Thermodynamics and dynamics of the two-scale spherically symmetric Jagla ramp model of anomalous liquids. Phys. Rev. E 74, 031108 (2006).
-
(2006)
Phys. Rev. E
, vol.74
, pp. 031108
-
-
Xu, L.1
Buldyrev, S.V.2
Angell, C.A.3
Stanley, H.E.4
-
43
-
-
27144514658
-
Structural order for one-scale and two-scale potentials
-
Yan, Z., Buldyrev, S. V., Giovambattista, N., Stanley, H. E.: Structural order for one-scale and two-scale potentials. Phys. Rev. Lett. 95, 130604 (2005).
-
(2005)
Phys. Rev. Lett.
, vol.95
, pp. 130604
-
-
Yan, Z.1
Buldyrev, S.V.2
Giovambattista, N.3
Stanley, H.E.4
-
44
-
-
0000202909
-
Ewald summation for systems with slab geometry
-
Yeh, I. C., Berkowitz, M. L.: Ewald summation for systems with slab geometry. J. Chem. Phys. 111, 3155-3162 (1999).
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 3155-3162
-
-
Yeh, I.C.1
Berkowitz, M.L.2
-
45
-
-
36449008867
-
Sensitivity analysis of water thermodynamics
-
Zhu, S. B., Wong, C. F.: Sensitivity analysis of water thermodynamics. J. Chem. Phys. 98, 8892-8899 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 8892-8899
-
-
Zhu, S.B.1
Wong, C.F.2
|