-
1
-
-
33845469767
-
A Molecular Dynamics Method for Calculating the Solubility of Gases in Liquids and the Hydrophobic Hydration of Inert-Gas Atoms in Aqueous Solution
-
Swope, W. C.; Andersen, H. C. A Molecular Dynamics Method for Calculating the Solubility of Gases in Liquids and the Hydrophobic Hydration of Inert-Gas Atoms in Aqueous Solution J. Phys. Chem. 1984, 88, 6548-6556
-
(1984)
J. Phys. Chem.
, vol.88
, pp. 6548-6556
-
-
Swope, W.C.1
Andersen, H.C.2
-
2
-
-
0037187108
-
The hydrophobic effect and the influence of solute-solvent attractions
-
DOI 10.1021/jp013289v
-
Huang, D. M.; Chandler, D. The Hydrophobic Effect and the Influence of Solute-Solvent Attractions J. Phys. Chem. B 2002, 106, 2047-2053 (Pubitemid 35276029)
-
(2002)
Journal of Physical Chemistry B
, vol.106
, Issue.8
, pp. 2047-2053
-
-
Huang, D.M.1
Chandler, D.2
-
3
-
-
11744348751
-
Hydrophobic Effects on a Molecular Scale
-
Hummer, G.; Garde, S.; Garcia, A. E.; Paulaitis, M. E.; Pratt, L. R. Hydrophobic Effects on a Molecular Scale J. Phys. Chem. B 1998, 102, 10469-10482
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 10469-10482
-
-
Hummer, G.1
Garde, S.2
Garcia, A.E.3
Paulaitis, M.E.4
Pratt, L.R.5
-
4
-
-
67650733813
-
Entropy Crossover from Molecular to Macroscopic Cavity Hydration
-
Ashbaugh, H. S. Entropy Crossover from Molecular to Macroscopic Cavity Hydration Chem. Phys. Lett. 2009, 477, 109-111
-
(2009)
Chem. Phys. Lett.
, vol.477
, pp. 109-111
-
-
Ashbaugh, H.S.1
-
5
-
-
26944481188
-
Interfaces and the driving force of hydrophobic assembly
-
DOI 10.1038/nature04162, PII N04162
-
Chandler, D. Interfaces and the Driving Force of Hydrophobic Assembly Nature 2005, 437, 640-647 (Pubitemid 41486526)
-
(2005)
Nature
, vol.437
, Issue.7059
, pp. 640-647
-
-
Chandler, D.1
-
7
-
-
0000301294
-
The proton's absolute aqueous enthalpy and Gibbs free energy of solvation from cluster-ion solvation data
-
Coe, J. V.; Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. H.; Earhart, A. D.; Tuttle, T. R. The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data J. Phys. Chem. A 1998, 102, 7787-7794 (Pubitemid 128611530)
-
(1998)
Journal of Physical Chemistry A
, vol.102
, Issue.40
, pp. 7787-7794
-
-
Tissandier, M.D.1
Cowen, K.A.2
Feng, W.Y.3
Gundlach, E.4
Cohen, M.H.5
Earhart, A.D.6
Coe, J.V.7
Tuttle Jr., T.R.8
-
8
-
-
37049070010
-
Thermodynamics of Solvation of Ions 0.5. Gibbs Free-Energy of Hydration at 298.15-K
-
Marcus, Y. Thermodynamics of Solvation of Ions 0.5. Gibbs Free-Energy of Hydration at 298.15-K J. Chem. Soc., Faraday Trans. 1991, 87, 2995-2999
-
(1991)
J. Chem. Soc., Faraday Trans.
, vol.87
, pp. 2995-2999
-
-
Marcus, Y.1
-
9
-
-
0000627245
-
Calculation of the aqueous solvation free energy of the proton
-
DOI 10.1063/1.477096, PII S0021960698518363
-
Tawa, G. J.; Topol, I. A.; Burt, S. K.; Caldwell, R. A.; Rashin, A. A. Calculation of the Aqueous Solvation Free Energy of the Proton J. Chem. Phys. 1998, 109, 4852-4863 (Pubitemid 128672135)
-
(1998)
Journal of Chemical Physics
, vol.109
, Issue.12
, pp. 4852-4863
-
-
Tawa, G.J.1
Topol, I.A.2
Burt, S.K.3
Caldwell, R.A.4
Rashin, A.A.5
-
10
-
-
0031559501
-
From hydrophobic to hydrophilic behaviour: A simulation study of solvation entropy and free energy of simple solutes
-
LyndenBell, R. M.; Rasaiah, J. C. From Hydrophobic to Hydrophilic Behaviour: A Simulation Study of Solvation Entropy and Free Energy of Simple Solutes J. Chem. Phys. 1997, 107, 1981-1991 (Pubitemid 127568871)
-
(1997)
Journal of Chemical Physics
, vol.107
, Issue.6
, pp. 1981-1991
-
-
Lynden-Bell, R.M.1
Rasaiah, J.C.2
-
11
-
-
1842422919
-
Size Dependent Ion Hydration, Its Asymmetry, and Convergence to Macroscopic Behavior
-
Rajamani, S.; Ghosh, T.; Garde, S. Size Dependent Ion Hydration, Its Asymmetry, and Convergence to Macroscopic Behavior J. Chem. Phys. 2004, 120, 4457-4466
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 4457-4466
-
-
Rajamani, S.1
Ghosh, T.2
Garde, S.3
-
12
-
-
77953029508
-
Cooperativity in Ion Hydration
-
Bakker, H. J.; Tielrooij, K. J.; Garcia-Araez, N.; Bonn, M. Cooperativity in Ion Hydration Science 2010, 328, 1006-1009
-
(2010)
Science
, vol.328
, pp. 1006-1009
-
-
Bakker, H.J.1
Tielrooij, K.J.2
Garcia-Araez, N.3
Bonn, M.4
-
13
-
-
65249148461
-
Hydrophobic Interactions and Dewetting between Plates with Hydrophobic and Hydrophilic Domains
-
Hua, L.; Zangi, R.; Berne, B. J. Hydrophobic Interactions and Dewetting between Plates with Hydrophobic and Hydrophilic Domains J. Phys. Chem. C 2009, 113, 5244-5253
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 5244-5253
-
-
Hua, L.1
Zangi, R.2
Berne, B.J.3
-
14
-
-
34548259162
-
Effect of surface polarity on water contact angle and interfacial hydration structure
-
DOI 10.1021/jp071957s
-
Giovambattista, N.; Debenedetti, P. G.; Rossky, P. J. Effect of Surface Polarity on Water Contact Angle and Interfacial Hydration Structure J. Phys. Chem. B 2007, 111, 9581-9587 (Pubitemid 47317885)
-
(2007)
Journal of Physical Chemistry B
, vol.111
, Issue.32
, pp. 9581-9587
-
-
Giovambattista, N.1
Debenedetti, P.G.2
Rossky, P.J.3
-
15
-
-
70349513770
-
Stable Liquid Water Droplet on a Water Monolayer Formed at Room Temperature on Ionic Model Substrates
-
Wang, C.; Lu, H.; Wang, Z.; Xiu, P.; Zhou, B.; Zuo, G.; Wan, R.; Hu, J.; Fang, H. Stable Liquid Water Droplet on a Water Monolayer Formed at Room Temperature on Ionic Model Substrates Phys. Rev. Lett. 2009, 103, 137801
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 137801
-
-
Wang, C.1
Lu, H.2
Wang, Z.3
Xiu, P.4
Zhou, B.5
Zuo, G.6
Wan, R.7
Hu, J.8
Fang, H.9
-
16
-
-
34948906747
-
Observation of Immobilized Water Molecules around Hydrophobic Groups
-
Rezus, Y. L. A.; Bakker, H. J. Observation of Immobilized Water Molecules around Hydrophobic Groups Phys. Rev. Lett. 2007, 99, 148301
-
(2007)
Phys. Rev. Lett.
, vol.99
, pp. 148301
-
-
Rezus, Y.L.A.1
Bakker, H.J.2
-
17
-
-
65249157127
-
Why Water Reorientation Slows without Iceberg Formation around Hydrophobic Solutes
-
Laage, D.; Stirnemann, G.; Hynes, J. T. Why Water Reorientation Slows without Iceberg Formation around Hydrophobic Solutes J. Phys. Chem. B 2009, 113, 2428-2435
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 2428-2435
-
-
Laage, D.1
Stirnemann, G.2
Hynes, J.T.3
-
18
-
-
80051597345
-
Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution
-
Pham, V. T.; Penfold, T. J.; van der Veen, R. M.; Lima, F.; El Nahhas, A.; Johnson, S. L.; Beaud, P.; Abela, R.; Bressler, C.; Tavernelli, I.; Milne, C. J.; Chergui, M. Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution J. Am. Chem. Soc. 2011, 133, 12740-12748
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 12740-12748
-
-
Pham, V.T.1
Penfold, T.J.2
Van Der Veen, R.M.3
Lima, F.4
El Nahhas, A.5
Johnson, S.L.6
Beaud, P.7
Abela, R.8
Bressler, C.9
Tavernelli, I.10
Milne, C.J.11
Chergui, M.12
-
19
-
-
0002467378
-
Fast Parallel Algorithms for Short-Range Molecular-Dynamics
-
Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular-Dynamics J. Comput. Phys. 1995, 117, 1-19
-
(1995)
J. Comput. Phys.
, vol.117
, pp. 1-19
-
-
Plimpton, S.1
-
20
-
-
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. 1987, 91, 6269-6271
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 6269-6271
-
-
Berendsen, H.J.C.1
Grigera, J.R.2
Straatsma, T.P.3
-
21
-
-
79954623912
-
Computation of Methodology-Independent Single-Ion Solvation Properties from Molecular Simulations. IV. Optimized Lennard-Jones Interaction Parameter Sets for the Alkali and Halide Ions in Water
-
Reif, M. M.; Hunenberger, P. H. Computation of Methodology-Independent Single-Ion Solvation Properties from Molecular Simulations. IV. Optimized Lennard-Jones Interaction Parameter Sets for the Alkali and Halide Ions in Water J. Chem. Phys. 2011, 134, 144103
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 144103
-
-
Reif, M.M.1
Hunenberger, P.H.2
-
22
-
-
77955947163
-
Solvation Theory to Provide a Molecular Interpretation of the Hydrophobic Entropy Loss of Noble-Gas Hydration
-
Irudayam, S. J.; Henchman, R. H. Solvation Theory to Provide a Molecular Interpretation of the Hydrophobic Entropy Loss of Noble-Gas Hydration. J Phys.: Condens. Matter 2010, 22.
-
(2010)
J Phys.: Condens. Matter
, vol.22
-
-
Irudayam, S.J.1
Henchman, R.H.2
-
23
-
-
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. 2010, 132, 124504-124507
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 124504-124507
-
-
Ashbaugh, H.S.1
Collett, N.J.2
Hatch, H.W.3
Staton, J.A.4
-
25
-
-
0347682285
-
The Two-Phase Model for Calculating Thermodynamic Properties of Liquids from Molecular Dynamics: Validation for the Phase Diagram of Lennard-Jones Fluids
-
Lin, S. T.; Blanco, M.; Goddard, W. A. The Two-Phase Model for Calculating Thermodynamic Properties of Liquids from Molecular Dynamics: Validation for the Phase Diagram of Lennard-Jones Fluids J. Chem. Phys. 2003, 119, 11792-11805
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 11792-11805
-
-
Lin, S.T.1
Blanco, M.2
Goddard, W.A.3
-
26
-
-
77953767137
-
Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations
-
Lin, S. T.; Maiti, P. K.; Goddard, W. A. Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations J. Phys. Chem. B 2010, 114, 8191-8198
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 8191-8198
-
-
Lin, S.T.1
Maiti, P.K.2
Goddard, W.A.3
-
27
-
-
82555186133
-
Entropy of Liquid Water from Ab Initio Molecular Dynamics
-
Zhang, C.; Spanu, L.; Galli, G. Entropy of Liquid Water from Ab Initio Molecular Dynamics J. Phys. Chem. B 2011, 115, 14190-14195
-
(2011)
J. Phys. Chem. B
, vol.115
, pp. 14190-14195
-
-
Zhang, C.1
Spanu, L.2
Galli, G.3
-
28
-
-
79961085125
-
Entropy and the Driving Force for the Filling of Carbon Nanotubes with Water
-
Pascal, T. A.; Goddard, W. A.; Jung, Y. Entropy and the Driving Force for the Filling of Carbon Nanotubes with Water Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 11794-11798
-
(2011)
Proc. Natl. Acad. Sci. U.S.A.
, vol.108
, pp. 11794-11798
-
-
Pascal, T.A.1
Goddard, W.A.2
Jung, Y.3
-
29
-
-
79960723523
-
Thermodynamics of Water Stabilization of Carboxybetaine Hydrogels from Molecular Dynamics Simulations
-
Pascal, T. A.; He, Y.; Jiang, S.; Goddard, W. A. Thermodynamics of Water Stabilization of Carboxybetaine Hydrogels from Molecular Dynamics Simulations J. Phys. Chem. Lett. 2011, 2, 1757-1760
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 1757-1760
-
-
Pascal, T.A.1
He, Y.2
Jiang, S.3
Goddard, W.A.4
-
30
-
-
79955555849
-
Stability of Hydrocarbons at Deep Earth Pressures and Temperatures
-
Spanu, L.; Donadio, D.; Hohl, D.; Schwegler, E.; Galli, G. Stability of Hydrocarbons at Deep Earth Pressures and Temperatures Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 6843-6846
-
(2011)
Proc. Natl. Acad. Sci. U.S.A.
, vol.108
, pp. 6843-6846
-
-
Spanu, L.1
Donadio, D.2
Hohl, D.3
Schwegler, E.4
Galli, G.5
-
31
-
-
0000539152
-
Free Energies, Enthalpies, and Entropies of Solution of Gaseous Nonpolar Nonelectrolytes in Water and Nonaqueous Solvents. The Hydrophobic Effect
-
Abraham, M. H. Free Energies, Enthalpies, and Entropies of Solution of Gaseous Nonpolar Nonelectrolytes in Water and Nonaqueous Solvents. The Hydrophobic Effect J. Am. Chem. Soc. 1982, 104, 2085-2094
-
(1982)
J. Am. Chem. Soc.
, vol.104
, pp. 2085-2094
-
-
Abraham, M.H.1
-
32
-
-
33751143432
-
Free energy of ionic hydration
-
Hummer, G.; Pratt, L. R.; Garcia, A. E. Free Energy of Ionic Hydration J. Phys. Chem. 1996, 100, 1206-1215 (Pubitemid 126835015)
-
(1996)
Journal of Physical Chemistry
, vol.100
, Issue.4
, pp. 1206-1215
-
-
Hummer, G.1
Pratt, L.R.2
Garcia, A.E.3
-
33
-
-
0001563899
-
Free-Energy of Ionic Hydration. Analysis of a Thermodynamic Integration Technique to Evaluate Free-Energy Differences by Molecular-Dynamics Simulations
-
Straatsma, T. P.; Berendsen, H. J. C. Free-Energy of Ionic Hydration. Analysis of a Thermodynamic Integration Technique to Evaluate Free-Energy Differences by Molecular-Dynamics Simulations J. Chem. Phys. 1988, 89, 5876-5886
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 5876-5886
-
-
Straatsma, T.P.1
Berendsen, H.J.C.2
-
34
-
-
67651154535
-
Coarse-Grained Ions without Charges: Reproducing the Solvation Structure of Nacl in Water Using Short-Ranged Potentials
-
DeMille, R. C.; Molinero, V. Coarse-Grained Ions without Charges: Reproducing the Solvation Structure of Nacl in Water Using Short-Ranged Potentials J. Chem. Phys. 2009, 131, 034107
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 034107
-
-
Demille, R.C.1
Molinero, V.2
-
35
-
-
0038115064
-
Negligible effect of ions on the hydrogen-bond structure in liquid water
-
DOI 10.1126/science.1084801
-
Omta, A. W.; Kropman, M. F.; Woutersen, S.; Bakker, H. J. Negligible Effect of Ions on the Hydrogen-Bond Structure in Liquid Water Science 2003, 301, 347-349 (Pubitemid 36877064)
-
(2003)
Science
, vol.301
, Issue.5631
, pp. 347-349
-
-
Omta, A.W.1
Kropman, M.F.2
Woutersen, S.3
Bakker, H.J.4
-
36
-
-
36148935198
-
The effects of dissolved halide anions on hydrogen bonding in liquid water
-
DOI 10.1021/ja071933z
-
Geissler, P. L.; Smith, J. D.; Saykally, R. J. The Effects of Dissolved Halide Anions on Hydrogen Bonding in Liquid Water J. Am. Chem. Soc. 2007, 129, 13847-13856 (Pubitemid 350106074)
-
(2007)
Journal of the American Chemical Society
, vol.129
, Issue.45
, pp. 13847-13856
-
-
Smith, J.D.1
Saykally, R.J.2
Geissler, P.L.3
-
37
-
-
0035913519
-
Scaling of hydrophobic solvation free energies
-
DOI 10.1021/jp0104029
-
Huang, D. M.; Geissler, P. L.; Chandler, D. Scaling of Hydrophobic Solvation Free Energies J. Phys. Chem. B 2001, 105, 6704-6709 (Pubitemid 35339041)
-
(2001)
Journal of Physical Chemistry B
, vol.105
, Issue.28
, pp. 6704-6709
-
-
Huang, D.M.1
Geissler, P.L.2
Chandler, D.3
-
38
-
-
33244497652
-
Colloquium: Scaled Particle Theory and the Length Scales of Hydrophobicity
-
Ashbaugh, H. S.; Pratt, L. R. Colloquium: Scaled Particle Theory and the Length Scales of Hydrophobicity Rev. Mod. Phys. 2006, 78, 159-178
-
(2006)
Rev. Mod. Phys.
, vol.78
, pp. 159-178
-
-
Ashbaugh, H.S.1
Pratt, L.R.2
-
39
-
-
68949219495
-
Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models
-
Bryantsev, V. S.; Diallo, M. S.; Goddard, W. A. Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models J. Phys. Chem. A 2009, 113, 9559-9567
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 9559-9567
-
-
Bryantsev, V.S.1
Diallo, M.S.2
Goddard, W.A.3
-
40
-
-
79955556311
-
Atomistic Simulation of Ion Solvation in Water Explains Surface Preference of Halides
-
van der Spoel, D.; Caleman, C.; Hub, J. S.; van Maaren, P. J. Atomistic Simulation of Ion Solvation in Water Explains Surface Preference of Halides Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 6838-6842
-
(2011)
Proc. Natl. Acad. Sci. U.S.A.
, vol.108
, pp. 6838-6842
-
-
Van Der Spoel, D.1
Caleman, C.2
Hub, J.S.3
Van Maaren, P.J.4
|