-
2
-
-
0001051073
-
Ion Solvation in Water Clusters
-
Perera, L.; Berkowitz, M. L. Ion Solvation in Water Clusters Z. Phys. D 1993, 26, 166-168
-
(1993)
Z. Phys. D
, vol.26
, pp. 166-168
-
-
Perera, L.1
Berkowitz, M.L.2
-
3
-
-
4444272843
-
Propensity of Soft Ions for the Air/Water Interface
-
Vrbka, L.; Mucha, M.; Minofar, B.; Jungwirth, P.; Brown, E. C.; Tobias, D. J. Propensity of Soft Ions for the Air/Water Interface Curr. Opin. Colloid Interface Sci. 2004, 9, 67-73
-
(2004)
Curr. Opin. Colloid Interface Sci.
, vol.9
, pp. 67-73
-
-
Vrbka, L.1
Mucha, M.2
Minofar, B.3
Jungwirth, P.4
Brown, E.C.5
Tobias, D.J.6
-
5
-
-
67649549996
-
Relation between Surface Tension and Ion Absorption at the Air-Water Interface: A Molecular Dynamics Simulation Study
-
D'Auria, R.; Tobias, D. J. Relation Between Surface Tension and Ion Absorption at the Air-Water Interface: A Molecular Dynamics Simulation Study J. Phys. Chem. A 2009, 113, 7286-7293
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 7286-7293
-
-
D'Auria, R.1
Tobias, D.J.2
-
6
-
-
84864746574
-
Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization
-
Vazdar, M.; Pluharîová, E.; Mason, P. E.; Vácha, R.; Jungwirth, P. Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization J. Phys. Chem. Lett. 2012, 3, 2087-2091
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 2087-2091
-
-
Vazdar, M.1
Pluharîová, E.2
Mason, P.E.3
Vácha, R.4
Jungwirth, P.5
-
7
-
-
0034646999
-
Experiments and Simulations of Ion-Enhancement Interfacial Chemistry on Aqueous NaCl Aerosols
-
Knipping, E. M.; Lakin, M. J.; Foster, K. L.; Jungwirth, P.; Tobias, D. J.; Gerber, R. B.; Dabdub, D.; Finlayson-Pitts, B. J. Experiments and Simulations of Ion-Enhancement Interfacial Chemistry on Aqueous NaCl Aerosols Science 2000, 288, 301-306
-
(2000)
Science
, vol.288
, pp. 301-306
-
-
Knipping, E.M.1
Lakin, M.J.2
Foster, K.L.3
Jungwirth, P.4
Tobias, D.J.5
Gerber, R.B.6
Dabdub, D.7
Finlayson-Pitts, B.J.8
-
8
-
-
18444387121
-
Structure and Vibrational Spectroscopy of Salt Water/Air Interfaces: Predictions from Molecular Dynamics Simulations
-
Brown, E. C.; Mucha, M.; Jungwirth, P.; Tobias, D. J. Structure and Vibrational Spectroscopy of Salt Water/Air Interfaces: Predictions from Molecular Dynamics Simulations J. Phys. Chem. B 2005, 109, 7934-7940
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 7934-7940
-
-
Brown, E.C.1
Mucha, M.2
Jungwirth, P.3
Tobias, D.J.4
-
9
-
-
18444397166
-
Unified Molecular Picture of the Surfaces of Aqueous Acid, Base, and Salt Solutions
-
Mucha, M.; Frigato, T.; Levering, L. M.; Allen, H. C.; Tobias, D. J.; Dang, L. X.; Jungwirth, P. Unified Molecular Picture of the Surfaces of Aqueous Acid, Base, and Salt Solutions J. Phys. Chem. B 2005, 109, 7617-7623
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 7617-7623
-
-
Mucha, M.1
Frigato, T.2
Levering, L.M.3
Allen, H.C.4
Tobias, D.J.5
Dang, L.X.6
Jungwirth, P.7
-
10
-
-
43949119107
-
Ions at Aqueous Interfaces: From Water Surface to Hydrated Proteins
-
Jungwirth, P.; Winter, B. Ions at Aqueous Interfaces: From Water Surface to Hydrated Proteins Annu. Rev. Phys. Chem. 2008, 59, 343-366
-
(2008)
Annu. Rev. Phys. Chem.
, vol.59
, pp. 343-366
-
-
Jungwirth, P.1
Winter, B.2
-
11
-
-
0034249758
-
Surface Effects on Aqueous Ionic Solvation: A Molecular Dynamics Simulation Study of NaCl at the Air/Water Interface from Infinite Dilution to Saturation
-
Jungwirth, P.; Tobias, D. Surface Effects on Aqueous Ionic Solvation: A Molecular Dynamics Simulation Study of NaCl at the Air/Water Interface From Infinite Dilution to Saturation J. Phys. Chem. B 2000, 104, 7702-7706
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 7702-7706
-
-
Jungwirth, P.1
Tobias, D.2
-
12
-
-
75649137297
-
Ion Specificity at the Peptide Bond: Molecular Dynamics Simulations of N -Methylacetamide in Aqueous Salt Solutions
-
Heyda, J.; Vincent, J. C.; Tobias, D. J.; Dzubiella, J.; Jungwirth, P. Ion Specificity at the Peptide Bond: Molecular Dynamics Simulations of N -Methylacetamide in Aqueous Salt Solutions J. Phys. Chem. B 2010, 114, 1213-1220
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 1213-1220
-
-
Heyda, J.1
Vincent, J.C.2
Tobias, D.J.3
Dzubiella, J.4
Jungwirth, P.5
-
13
-
-
0035525939
-
Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry
-
Jungwirth, P.; Tobias, D. J. Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry J. Phys. Chem. B 2001, 105, 10468-10472
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 10468-10472
-
-
Jungwirth, P.1
Tobias, D.J.2
-
14
-
-
0037183043
-
Ions at the Air/Water Interface
-
Jungwirth, P.; Tobias, D. J. Ions at the Air/Water Interface J. Phys. Chem. B 2002, 106, 6361-6373
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 6361-6373
-
-
Jungwirth, P.1
Tobias, D.J.2
-
15
-
-
33646387717
-
Specific Ion Effects at the Air/Water Interface
-
Jungwirth, P.; Tobias, D. J. Specific Ion Effects at the Air/Water Interface Chem. Rev. 2006, 106, 1259-1281
-
(2006)
Chem. Rev.
, vol.106
, pp. 1259-1281
-
-
Jungwirth, P.1
Tobias, D.J.2
-
16
-
-
0037058070
-
Computational Study of Ion Binding to the Liquid Interface of Water
-
Dang, L. X. Computational Study of Ion Binding to the Liquid Interface of Water J. Phys. Chem. B 2002, 106, 10388-10394
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 10388-10394
-
-
Dang, L.X.1
-
17
-
-
79959997657
-
Computational Study of Ion Distributions at the Air/Liquid Methanol Interface
-
Sun, X.; Wick, C. D.; Dang, L. X. Computational Study of Ion Distributions at the Air/Liquid Methanol Interface J. Phys. Chem. A 2010, 115, 5767-5773
-
(2010)
J. Phys. Chem. A
, vol.115
, pp. 5767-5773
-
-
Sun, X.1
Wick, C.D.2
Dang, L.X.3
-
18
-
-
44449136361
-
Recent Advances in Understanding Transfer of Ions Across Aqueous Interfaces
-
Wick, C. D.; Dang, L. X. Recent Advances in Understanding Transfer of Ions Across Aqueous Interfaces Chem. Phys. Lett. 2008, 458, 1-5
-
(2008)
Chem. Phys. Lett.
, vol.458
, pp. 1-5
-
-
Wick, C.D.1
Dang, L.X.2
-
19
-
-
33646430310
-
Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces
-
Chang, T.; Dang, L. X. Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces Chem. Rev. 2006, 106, 1305-1322
-
(2006)
Chem. Rev.
, vol.106
, pp. 1305-1322
-
-
Chang, T.1
Dang, L.X.2
-
21
-
-
0037123079
-
Molecular Mechanism of Ion Binding to the Liquid/Vapor Interface of Water
-
Dang, L. X.; Chang, T. M. Molecular Mechanism of Ion Binding to the Liquid/Vapor Interface of Water J. Phys. Chem. B 2002, 106, 235-238
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 235-238
-
-
Dang, L.X.1
Chang, T.M.2
-
22
-
-
0034819150
-
A Mechanism for Ion Transport Across the Water/Dichloromethane Interface: A Molecular Dynamics Study Using Polarizable Potential Models
-
Dang, L. X. A Mechanism for Ion Transport Across the Water/ Dichloromethane Interface: A Molecular Dynamics Study Using Polarizable Potential Models J. Phys. Chem. B 2001, 105, 804-809
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 804-809
-
-
Dang, L.X.1
-
23
-
-
77954261775
-
Surface Tensions, Surface Potentials, and the Hofmeister Series of Electrolyte Solutions
-
dos Santos, A. P.; Diehl, A.; Levin, Y. Surface Tensions, Surface Potentials, and the Hofmeister Series of Electrolyte Solutions Langmuir 2010, 13, 10778-10783
-
(2010)
Langmuir
, vol.13
, pp. 10778-10783
-
-
Dos Santos, A.P.1
Diehl, A.2
Levin, Y.3
-
24
-
-
72449172505
-
Ions at the Air-Water Interface: An End to a Hundred-Year-Old Mystery?
-
257802
-
Levin, Y.; dos Santos, A. P.; Diehl, A. Ions at the Air-Water Interface: An End to a Hundred-Year-Old Mystery? Phys. Rev. Lett. 2009, 103 (257802) 1-4
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 1-4
-
-
Levin, Y.1
Dos Santos, A.P.2
Diehl, A.3
-
25
-
-
69949100811
-
Specific Ion Adsorption at the Air/Water Interface: The Role of Hydrophobic Solvation
-
Horinek, D.; Herz, A.; Vrbka, L.; Sedlmeier, F.; Mamatkulov, S. I.; Netz, R. R. Specific Ion Adsorption at the Air/Water Interface: The Role of Hydrophobic Solvation Chem. Phys. Lett. 2009, 479, 173-183
-
(2009)
Chem. Phys. Lett.
, vol.479
, pp. 173-183
-
-
Horinek, D.1
Herz, A.2
Vrbka, L.3
Sedlmeier, F.4
Mamatkulov, S.I.5
Netz, R.R.6
-
26
-
-
84860153532
-
Hofmeister Effects in Micromolar Electrolyte Solutions
-
154707
-
Enami, S.; Mishra, H.; Hoffmann, M. R.; Colussi, A. J. Hofmeister Effects in Micromolar Electrolyte Solutions J. Chem. Phys. 2012, 136 (154707) 1-5
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 1-5
-
-
Enami, S.1
Mishra, H.2
Hoffmann, M.R.3
Colussi, A.J.4
-
27
-
-
7444246145
-
Confirmation of Enhanced Anion Concentration at the Liquid Water Surface
-
Petersen, P. B.; Saykally, R. J. Confirmation of Enhanced Anion Concentration at the Liquid Water Surface Chem. Phys. Lett. 2004, 397, 51-55
-
(2004)
Chem. Phys. Lett.
, vol.397
, pp. 51-55
-
-
Petersen, P.B.1
Saykally, R.J.2
-
28
-
-
20544459348
-
Enhanced Concentration of Polarizable Anions at the Liquid Water Surface: SHG Spectroscopy and MD Simulations of Sodium Thiocyanide
-
Petersen, P. B.; Saykally, R. J.; Mucha, M.; Jungwirth, P. Enhanced Concentration of Polarizable Anions at the Liquid Water Surface: SHG Spectroscopy and MD Simulations of Sodium Thiocyanide J. Phys. Chem. B 2005, 109, 10915-10921
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 10915-10921
-
-
Petersen, P.B.1
Saykally, R.J.2
Mucha, M.3
Jungwirth, P.4
-
29
-
-
33746891900
-
Probing the Interfacial Structure of Aqueous Electrolytes with Femtosecond Second Harmonic Generation Spectroscopy
-
Petersen, P. B.; Saykally, R. J. Probing the Interfacial Structure of Aqueous Electrolytes with Femtosecond Second Harmonic Generation Spectroscopy J. Phys. Chem. B 2006, 110, 14060-14073
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 14060-14073
-
-
Petersen, P.B.1
Saykally, R.J.2
-
30
-
-
0043283157
-
Molecular Aspects of Halide Ion Hydration: The Cluster Approach
-
Robertson, W. H.; Johnson, M. A. Molecular Aspects of Halide Ion Hydration: The Cluster Approach Annu. Rev. Phys. Chem. 2003, 54, 173-213
-
(2003)
Annu. Rev. Phys. Chem.
, vol.54
, pp. 173-213
-
-
Robertson, W.H.1
Johnson, M.A.2
-
31
-
-
33646732279
-
On the Nature of Ions at the Liquid Water Surface
-
Petersen, P. B.; Saykally, R. J. On the Nature of Ions at the Liquid Water Surface Annu. Rev. Phys. Chem. 2006, 57, 333-364
-
(2006)
Annu. Rev. Phys. Chem.
, vol.57
, pp. 333-364
-
-
Petersen, P.B.1
Saykally, R.J.2
-
32
-
-
34547672797
-
Depth Profiling of Water Molecules at the Liquid-Liquid Interface Using a Combined Surface Vibrational Spectroscopy and Molecular Dynamics Approach
-
Walker, D. S.; Richmond, G. L. Depth Profiling of Water Molecules at the Liquid-Liquid Interface Using a Combined Surface Vibrational Spectroscopy and Molecular Dynamics Approach J. Am. Chem. Soc. 2007, 129, 9446-9451
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 9446-9451
-
-
Walker, D.S.1
Richmond, G.L.2
-
33
-
-
34347337515
-
2O Mixtures Studied Using Molecular Dynamics Simulations
-
2O Mixtures Studied Using Molecular Dynamics Simulations J. Phys. Chem. C 2007, 111, 8321-8330
-
(2007)
J. Phys. Chem. C
, vol.111
, pp. 8321-8330
-
-
Walker, D.S.1
Richmond, G.L.2
-
34
-
-
0036667303
-
Molecular Bonding and Interactions at Aqueous Surfaces as Probed by Vibrational Sum Frequency Spectroscopy
-
Richmond, G. L. Molecular Bonding and Interactions at Aqueous Surfaces as Probed by Vibrational Sum Frequency Spectroscopy Chem. Rev. 2002, 102, 2693-2724
-
(2002)
Chem. Rev.
, vol.102
, pp. 2693-2724
-
-
Richmond, G.L.1
-
35
-
-
33750027972
-
Interfacial Structures of Methanol:Water Mixtures at a Hydrophobic Interface Probed by Sum-Frequency Vibrational Spectroscopy
-
144711
-
Liu, W.-T.; Zhang, L.; Shen, Y. R. Interfacial Structures of Methanol:Water Mixtures at a Hydrophobic Interface Probed by Sum-Frequency Vibrational Spectroscopy J. Chem. Phys. 2006, 125 (144711) 1-6
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 1-6
-
-
Liu, W.-T.1
Zhang, L.2
Shen, Y.R.3
-
36
-
-
0034327642
-
Detection of Hydrophobic End Groups on Polymer Surfaces by Sum-Frequeny Generation Vibration Spectroscopy
-
Chen, Z.; Ward, R.; Tian, Y.; Baldelli, S.; Opdahl, A.; Shen, Y. R.; Somorjai, G. A. Detection of Hydrophobic End Groups on Polymer Surfaces by Sum-Frequeny Generation Vibration Spectroscopy J. Am. Chem. Soc. 2000, 122, 10615-10620
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 10615-10620
-
-
Chen, Z.1
Ward, R.2
Tian, Y.3
Baldelli, S.4
Opdahl, A.5
Shen, Y.R.6
Somorjai, G.A.7
-
37
-
-
65549134387
-
Polarizable Ions at Interfaces
-
Levin, Y. Polarizable Ions at Interfaces Phys. Rev. Lett. 2009, 102, 147803
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 147803
-
-
Levin, Y.1
-
38
-
-
84867808134
-
Physical Origin Underlying the Entropy Loss Upon Hydrophobic Hydration
-
Godec, A.; Merzel, F. Physical Origin Underlying the Entropy Loss Upon Hydrophobic Hydration J. Am. Chem. Soc. 2012, 134, 17574-17581
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 17574-17581
-
-
Godec, A.1
Merzel, F.2
-
39
-
-
79952381340
-
Correlation between Specific Ion Adsorption at the Air/Water Interface and Long-Range Interactions in Colloidal Systems
-
Schelero, N.; von Klitzing, R. Correlation Between Specific Ion Adsorption at the Air/Water Interface and Long-Range Interactions in Colloidal Systems Soft Matter 2011, 7, 2936-2942
-
(2011)
Soft Matter
, vol.7
, pp. 2936-2942
-
-
Schelero, N.1
Von Klitzing, R.2
-
40
-
-
79960832784
-
Hofmeister Effects: Interplay of Hydration, Nonelectrostatic Potentials, and Ion Size
-
Parsons, D. F.; Boström, M.; Nostro, P. L.; Ninham, B. W. Hofmeister Effects: Interplay of Hydration, Nonelectrostatic Potentials, and Ion Size Phys. Chem. Chem. Phys. 2011, 13, 12352-12367
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 12352-12367
-
-
Parsons, D.F.1
Boström, M.2
Nostro, P.L.3
Ninham, B.W.4
-
41
-
-
22944493056
-
Surface Solvation for an Ion in a Water Cluster
-
024513
-
Herce, D. H.; Perera, L.; Darden, T. A.; Sagui, C. Surface Solvation for an Ion in a Water Cluster J. Chem. Phys. 2004, 122 (024513) 1-10
-
(2004)
J. Chem. Phys.
, vol.122
, pp. 1-10
-
-
Herce, D.H.1
Perera, L.2
Darden, T.A.3
Sagui, C.4
-
42
-
-
84858964840
-
Free Energy Partitioning Analysis of the Driving Forces That Determine Ion Density Profiles Near the Water Liquid-Vapor Interface
-
104503
-
Arslanargin, A.; Beck, T. L. Free Energy Partitioning Analysis of the Driving Forces That Determine Ion Density Profiles Near the Water Liquid-Vapor Interface J. Chem. Phys. 2012, 136 (104503) 1-12
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 1-12
-
-
Arslanargin, A.1
Beck, T.L.2
-
43
-
-
79955905244
-
Toward an Understanding of the Specific Ion Effect Using Density Functional Theory
-
Baer, M. D.; Mundy, C. J. Toward an Understanding of the Specific Ion Effect Using Density Functional Theory J. Phys. Chem. Lett. 2011, 2, 1088-1093
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 1088-1093
-
-
Baer, M.D.1
Mundy, C.J.2
-
44
-
-
84872868076
-
An ab initio Approach to Understanding the Specific Ion Effect
-
Baer, M. D.; Mundy, C. J. An ab initio Approach to Understanding the Specific Ion Effect Faraday Discuss 2013, 160, 89-101
-
(2013)
Faraday Discuss
, vol.160
, pp. 89-101
-
-
Baer, M.D.1
Mundy, C.J.2
-
45
-
-
84861884628
-
Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water Interface
-
Baer, M. D.; Stern, A. C.; Levin, Y.; Tobias, D. J.; Mundy, C. J. Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water Interface J. Phys. Chem. Lett. 2012, 3, 1565-1570
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 1565-1570
-
-
Baer, M.D.1
Stern, A.C.2
Levin, Y.3
Tobias, D.J.4
Mundy, C.J.5
-
46
-
-
57549115581
-
Electronic Effects on the Surface Potential at the Vapor-Liquid Interface of Water
-
Kathmann, S. M.; Kuo, I. W.; Mundy, C. J. Electronic Effects on the Surface Potential at the Vapor-Liquid Interface of Water J. Am. Chem. Soc. 2008, 130, 16556-16561
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 16556-16561
-
-
Kathmann, S.M.1
Kuo, I.W.2
Mundy, C.J.3
-
47
-
-
79954494212
-
Understanding the Surface Potential of Water
-
Kathmann, S. M.; Kuo, I. W.; Mundy, C. J.; Schenter, G. K. Understanding the Surface Potential of Water J. Phys. Chem. B 2012, 115, 4360-4377
-
(2012)
J. Phys. Chem. B
, vol.115
, pp. 4360-4377
-
-
Kathmann, S.M.1
Kuo, I.W.2
Mundy, C.J.3
Schenter, G.K.4
-
48
-
-
84872868898
-
Interactions between Halide Anions and a Molecular Hydrophobic Interface
-
Rankin, B. M.; Hands, M. D.; Wilcox, D. S.; Fega, K. R.; Slipchenko, L. V.; Ben-Amotz, D. Interactions Between Halide Anions and a Molecular Hydrophobic Interface Faraday Discuss. 2013, 160, 255-270
-
(2013)
Faraday Discuss.
, vol.160
, pp. 255-270
-
-
Rankin, B.M.1
Hands, M.D.2
Wilcox, D.S.3
Fega, K.R.4
Slipchenko, L.V.5
Ben-Amotz, D.6
-
49
-
-
84856404966
-
Elucidating the Mechanism of Selective Ion Adsorption to the Liquid Water Surface
-
Otten, D. E.; Shaffer, P. R.; Geissler, P. L.; Saykally, R. J. Elucidating the Mechanism of Selective Ion Adsorption to the Liquid Water Surface Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 701-705
-
(2012)
Proc. Natl. Acad. Sci. U.S.A.
, vol.109
, pp. 701-705
-
-
Otten, D.E.1
Shaffer, P.R.2
Geissler, P.L.3
Saykally, R.J.4
-
50
-
-
79955556311
-
Atomistic Simulation of Ion Solvation in Water Explains Surface Preference of Halides
-
Caleman, C.; Hub, J. S.; van Maaren, P. J.; van der Spoel, D. 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
-
-
Caleman, C.1
Hub, J.S.2
Van Maaren, P.J.3
Van Der Spoel, D.4
-
51
-
-
26844452263
-
Specific Ion Effects on the Water Solubility of Macromolecules: PNIPAM and the Hofmeister Series
-
Zhang, Y. J.; Furyk, S.; Bergbreiter, D. E.; Cremer, P. S. Specific Ion Effects on the Water Solubility of Macromolecules: PNIPAM and the Hofmeister Series J. Am. Chem. Soc. 2005, 127, 14505-14510
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 14505-14510
-
-
Zhang, Y.J.1
Furyk, S.2
Bergbreiter, D.E.3
Cremer, P.S.4
-
52
-
-
33751408436
-
Interactions between Macromolecules and Ions: The Hofmeister Series
-
Zhang, Y.; Cremer, P. S. Interactions Between Macromolecules and Ions: The Hofmeister Series Curr. Opin. Chem. Biol. 2006, 10, 658-663
-
(2006)
Curr. Opin. Chem. Biol.
, vol.10
, pp. 658-663
-
-
Zhang, Y.1
Cremer, P.S.2
-
53
-
-
84859913338
-
Progress in Modeling of Ion Effects at the Vapor/Water Interface
-
Netz, R. R.; Horinek, D. Progress in Modeling of Ion Effects at the Vapor/Water Interface Annu. Rev. Phys. Chem. 2012, 63, 401-418
-
(2012)
Annu. Rev. Phys. Chem.
, vol.63
, pp. 401-418
-
-
Netz, R.R.1
Horinek, D.2
-
54
-
-
70349333519
-
On the Fluctuations That Drive Small Ions Towards and Away From, Interfaces between Polar Liquids and Their Vapors
-
Noah-Vanhoucke, J.; Geissler, P. L. On the Fluctuations That Drive Small Ions Towards and Away From, Interfaces Between Polar Liquids and Their Vapors Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 15125-15130
-
(2009)
Proc. Natl. Acad. Sci. U.S.A.
, vol.106
, pp. 15125-15130
-
-
Noah-Vanhoucke, J.1
Geissler, P.L.2
-
55
-
-
84986519238
-
The Weighted Histogram Analysis Method for Free-Energy Calculations on Biomolecules. I. The Method
-
Kumar, S.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A.; Rosenberg, J. M. The Weighted Histogram Analysis Method for Free-Energy Calculations on Biomolecules. I. The Method J. Comput. Chem. 1992, 13, 1011-1021
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 1011-1021
-
-
Kumar, S.1
Bouzida, D.2
Swendsen, R.H.3
Kollman, P.A.4
Rosenberg, J.M.5
-
56
-
-
67650500988
-
CHARMM: The Biomolecular Simulation Program
-
Brooks, B. R.; Books, C. L., III; MacKerell, A. D., Jr.; Nilsson, L.; Petrella, R. J.; Roux, B.; Won, Y.; Archontis, G.; Bartels, C.; Boresch, S. CHARMM: The Biomolecular Simulation Program J. Comput. Chem. 2009, 30, 1545-1614
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 1545-1614
-
-
Brooks, B.R.1
Books III, C.L.2
MacKerell Jr., A.D.3
Nilsson, L.4
Petrella, R.J.5
Roux, B.6
Won, Y.7
Archontis, G.8
Bartels, C.9
Boresch, S.10
-
57
-
-
84943502952
-
A Molecular Dynamics Method for Simulations in the Canonical Ensemble
-
Nosé, S. A Molecular Dynamics Method for Simulations in the Canonical Ensemble Mol. Phys. 1984, 52, 255-268
-
(1984)
Mol. Phys.
, vol.52
, pp. 255-268
-
-
Nosé, S.1
-
58
-
-
36448999850
-
Dynamical Fluctuating Charge Force Fields: Application to Liquid Water
-
Rick, S. W.; Stuart, S. J.; Berne, B. J. Dynamical Fluctuating Charge Force Fields: Application to Liquid Water J. Chem. Phys. 1994, 101, 6141-6156
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 6141-6156
-
-
Rick, S.W.1
Stuart, S.J.2
Berne, B.J.3
-
59
-
-
33646940952
-
Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n -Alkanes
-
Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n -Alkanes J. Comput. Phys. 1977, 23, 327-341
-
(1977)
J. Comput. Phys.
, vol.23
, pp. 327-341
-
-
Ryckaert, J.P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
61
-
-
33748481964
-
Charge Equilibration for Molecular Dynamics Simulations
-
Rappe, A. K.; Goddard, W. A. Charge Equilibration for Molecular Dynamics Simulations J. Phys. Chem. 1991, 95, 3358-3363
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 3358-3363
-
-
Rappe, A.K.1
Goddard, W.A.2
-
62
-
-
58149211457
-
Fluctuating Charge Force Fields for Aqueous Solutions
-
Rick, S. W.; Stuart, S. J.; Bader, J. S.; Berne, B. J. Fluctuating Charge Force Fields for Aqueous Solutions J. Mol. Liq. 1995, 65/66, 31
-
(1995)
J. Mol. Liq.
, vol.6566
, pp. 31
-
-
Rick, S.W.1
Stuart, S.J.2
Bader, J.S.3
Berne, B.J.4
-
63
-
-
0005659931
-
An Interpretation of Bond Lengths and a Classification of Bonds
-
Sanderson, R. T. An Interpretation of Bond Lengths and a Classification of Bonds Science 1951, 114, 670-672
-
(1951)
Science
, vol.114
, pp. 670-672
-
-
Sanderson, R.T.1
-
64
-
-
42149178358
-
Origin and Control of Superlinear Polarizability Scaling in Chemical Potential Equilization Methods
-
144110
-
Warren, G. L.; Davis, J. E.; Patel, S. Origin and Control of Superlinear Polarizability Scaling in Chemical Potential Equilization Methods J. Chem. Phys. 2008, 128 (144110) 1-14
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 1-14
-
-
Warren, G.L.1
Davis, J.E.2
Patel, S.3
-
65
-
-
33644879448
-
Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field
-
Lamoureux, G.; Roux, B. Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field J. Phys. Chem. B 2006, 110, 3308-3322
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 3308-3322
-
-
Lamoureux, G.1
Roux, B.2
-
66
-
-
34547889165
-
Hydration Free Energies of Monovalent Ions in Transferable Intermolecular Potential Four Point Fluctuating Charge Water: An Assessment of Simulation Methodology and Force Field Performance and Transferability
-
064509
-
Warren, G. L.; Patel, S. Hydration Free Energies of Monovalent Ions in Transferable Intermolecular Potential Four Point Fluctuating Charge Water: An Assessment of Simulation Methodology and Force Field Performance and Transferability J. Chem. Phys. 2007, 127 (064509) 1-19
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 1-19
-
-
Warren, G.L.1
Patel, S.2
-
67
-
-
53549100466
-
Comparison of the Solvation Structure of Polarizable and Nonpolarizable Ions in Bulk Water and Near the Aqueous Liquid-Vapor Interface
-
Warren, G. L.; Patel, S. Comparison of the Solvation Structure of Polarizable and Nonpolarizable Ions in Bulk Water and Near the Aqueous Liquid-Vapor Interface J. Phys. Chem. C 2008, 112, 7455-7467
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 7455-7467
-
-
Warren, G.L.1
Patel, S.2
-
68
-
-
53049109061
-
Electrostatic Properties of Aqueous Salt Solution Interfaces: A Comparsion of Polarizable and Nonpolarizable Ion Models
-
Warren, G. L.; Patel, S. Electrostatic Properties of Aqueous Salt Solution Interfaces: A Comparsion of Polarizable and Nonpolarizable Ion Models J. Phys. Chem. B 2008, 112, 11679-11693
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 11679-11693
-
-
Warren, G.L.1
Patel, S.2
-
69
-
-
84857234799
-
Solvation Structure and Energetics of Single Ions at the Aqueous Liquid-Vapor Interface
-
Bauer, B. A.; Ou, S.; Patel, S. Solvation Structure and Energetics of Single Ions at the Aqueous Liquid-Vapor Interface Chem. Phys. Lett. 2011, 527, 22-26
-
(2011)
Chem. Phys. Lett.
, vol.527
, pp. 22-26
-
-
Bauer, B.A.1
Ou, S.2
Patel, S.3
-
70
-
-
84856692157
-
Role of Spatial Ionic Distribution on the Energetics of Hydrophobic Assembly and Properties of the Water/Hydrophobe Interface
-
Bauer, B. A.; Ou, S.; Patel, S. Role of Spatial Ionic Distribution on the Energetics of Hydrophobic Assembly and Properties of the Water/Hydrophobe Interface Phys. Chem. Chem. Phys. 2012, 14, 1892-1906
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 1892-1906
-
-
Bauer, B.A.1
Ou, S.2
Patel, S.3
-
71
-
-
84867761327
-
How Intermolecular Charge Transfer Influences the Air-Water Interface
-
154701
-
Wick, C. D.; Lee, A. J.; Rick, S. W. How Intermolecular Charge Transfer Influences the Air-Water Interface J. Chem. Phys. 2012, 137 (154701) 1-9
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 1-9
-
-
Wick, C.D.1
Lee, A.J.2
Rick, S.W.3
-
72
-
-
84875795629
-
The Effects of Charge Transfer on the Properties of Liquid Water
-
184507
-
Lee, A. J.; Rick, S. W. The Effects of Charge Transfer on the Properties of Liquid Water J. Chem. Phys. 2011, 134 (184507) 1-9
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 1-9
-
-
Lee, A.J.1
Rick, S.W.2
-
73
-
-
33846823909
-
Particle Mesh Ewald: An N · log(N) Method for Ewald Sums in Large Systems
-
1008910092
-
Darden, T.; York, D.; Pedersen, L. Particle Mesh Ewald: An N · log(N) Method for Ewald Sums in Large Systems J. Chem. Phys. 1993, 98 (10089-10092) 1-4
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1-4
-
-
Darden, T.1
York, D.2
Pedersen, L.3
-
74
-
-
84869020572
-
Exact Relation between Potential of Mean Force and Free-Energy Profile
-
Wong, K.-Y.; York, D. M. Exact Relation between Potential of Mean Force and Free-Energy Profile J. Chem. Theory Comput. 2012, 8, 3998-4003
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 3998-4003
-
-
Wong, K.-Y.1
York, D.M.2
-
75
-
-
84855688941
-
Convergence and Error Estimation in Free Energy Calculations Using the Weighted Histogram Analysis Method
-
Zhu, F.; Hummer, G. Convergence and Error Estimation in Free Energy Calculations Using the Weighted Histogram Analysis Method J. Comput. Chem. 2012, 33, 453-465
-
(2012)
J. Comput. Chem.
, vol.33
, pp. 453-465
-
-
Zhu, F.1
Hummer, G.2
-
76
-
-
36549102647
-
Error Estimates on Averages of Correlated Data
-
Flyvbjerg, H.; Petersen, H. G. Error Estimates on Averages of Correlated Data J. Chem. Phys. 1989, 91, 461-466
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 461-466
-
-
Flyvbjerg, H.1
Petersen, H.G.2
-
77
-
-
0041878923
-
Modeling Induced Polarization with Classical Drude Oscillators: Theory and Molecular Dynamics Simulation Algorithm
-
30253039
-
Lamoureux, G.; Roux, B. Modeling Induced Polarization with Classical Drude Oscillators: Theory and Molecular Dynamics Simulation Algorithm J. Chem. Phys. 2003, 119 (3025-3039) 1-15
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 1-15
-
-
Lamoureux, G.1
Roux, B.2
-
78
-
-
84864031067
-
Free Energetics of Carbon Nanotube Association in Pure and Aqueous Ionic Solutions
-
Ou, S.; Bauer, B. A.; Patel, S. Free Energetics of Carbon Nanotube Association in Pure and Aqueous Ionic Solutions J. Phys. Chem. B 2012, 116, 8154-8168
-
(2012)
J. Phys. Chem. B
, vol.116
, pp. 8154-8168
-
-
Ou, S.1
Bauer, B.A.2
Patel, S.3
-
79
-
-
49149106687
-
Temperature Dependence of Dimerization and Dewetting of Large-Scale Hydrophobes: A Molecular Dynamics Study
-
Zangi, R.; Berne, B. J. Temperature Dependence of Dimerization and Dewetting of Large-Scale Hydrophobes: A Molecular Dynamics Study J. Phys. Chem. B 2008, 112, 8634-8644
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 8634-8644
-
-
Zangi, R.1
Berne, B.J.2
-
80
-
-
67650079288
-
Free Energy of Transfer of Hydrated Ion Clusters from Water to an Immiscible Organic Solvent
-
Rose, D.; Benjamin, I. Free Energy of Transfer of Hydrated Ion Clusters from Water to an Immiscible Organic Solvent J. Phys. Chem. B 2009, 113, 9296-9303
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 9296-9303
-
-
Rose, D.1
Benjamin, I.2
-
82
-
-
77149148441
-
Instantaneous Liquid Interfaces
-
Willard, A. P.; Chandler, D. Instantaneous Liquid Interfaces J. Phys. Chem. B 2010, 114, 1954-1958
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 1954-1958
-
-
Willard, A.P.1
Chandler, D.2
-
83
-
-
75749143892
-
Quasichemical and Structural Analysis of Polarizable Anion Hydration
-
014505
-
Rogers, D. M.; Beck, T. L. Quasichemical and Structural Analysis of Polarizable Anion Hydration J. Chem. Phys. 2010, 132 (014505) 1-12
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 1-12
-
-
Rogers, D.M.1
Beck, T.L.2
-
84
-
-
0024666706
-
Entropy Expressions and Their Estimators for Multivariated Distributions
-
Ahmed, N. A.; Gokhale, D. V. Entropy Expressions and Their Estimators for Multivariated Distributions IEEE Trans. Inf. Theory 1989, 35, 688-692
-
(1989)
IEEE Trans. Inf. Theory
, vol.35
, pp. 688-692
-
-
Ahmed, N.A.1
Gokhale, D.V.2
|