-
1
-
-
43649101114
-
Transport Processes at Alpha-Quartz-Water Interfaces: Insights from First-Principles Molecular Dynamics Simulations
-
Adeagbo, W. A.; Doltsinis, N. L.; Klevakina, K.; Renner, J. Transport Processes at Alpha-Quartz-Water Interfaces: Insights from First-Principles Molecular Dynamics Simulations ChemPhysChem 2008, 9, 994-1002
-
(2008)
ChemPhysChem
, vol.9
, pp. 994-1002
-
-
Adeagbo, W.A.1
Doltsinis, N.L.2
Klevakina, K.3
Renner, J.4
-
3
-
-
0001044718
-
Evidence of Water-Cooperative Proton Conduction in Silica Glass
-
Nogami, M.; Abe, Y. Evidence of Water-Cooperative Proton Conduction in Silica Glass Phys. Rev. B 1997, 55, 12108-12112
-
(1997)
Phys. Rev. B
, vol.55
, pp. 12108-12112
-
-
Nogami, M.1
Abe, Y.2
-
4
-
-
0001000064
-
Proton Conduction in Porous Silica Glasses with High Water Content
-
Nogami, M.; Nagao, R.; Wong, C. Proton Conduction in Porous Silica Glasses with High Water Content J. Phys. Chem. 1998, 102, 5772-5775
-
(1998)
J. Phys. Chem.
, vol.102
, pp. 5772-5775
-
-
Nogami, M.1
Nagao, R.2
Wong, C.3
-
5
-
-
9244260534
-
Proton Conduction in Nanopore-Controlled Silica Glasses
-
Nogami, M. Proton Conduction in Nanopore-Controlled Silica Glasses J. Sol-Gel Sci. Technol. 2004, 31, 359-364
-
(2004)
J. Sol-Gel Sci. Technol.
, vol.31
, pp. 359-364
-
-
Nogami, M.1
-
6
-
-
0034270933
-
A Sol-Gel-Derived Glass as a Fuel Cell Electrolyte
-
Nogami, M.; Matsushita, H.; Goto, Y.; Kasuga, T. A Sol-Gel-Derived Glass as a Fuel Cell Electrolyte Adv. Mater. 2000, 12, 1370-1372
-
(2000)
Adv. Mater.
, vol.12
, pp. 1370-1372
-
-
Nogami, M.1
Matsushita, H.2
Goto, Y.3
Kasuga, T.4
-
7
-
-
34047229626
-
Transport Properties of Fast Proton Conducting Mesoporous Silica Xerogels
-
Colomer, M. T.; Rubio, F.; Jurado, J. R. Transport Properties of Fast Proton Conducting Mesoporous Silica Xerogels J. Power Sources 2007, 167, 53-57
-
(2007)
J. Power Sources
, vol.167
, pp. 53-57
-
-
Colomer, M.T.1
Rubio, F.2
Jurado, J.R.3
-
8
-
-
0000499405
-
The Change of the Equivalent Conductance of Ions with the Temperature
-
Johnston, J. The Change of the Equivalent Conductance of Ions with the Temperature J. Am. Chem. Soc. 1909, 31, 1010-1020
-
(1909)
J. Am. Chem. Soc.
, vol.31
, pp. 1010-1020
-
-
Johnston, J.1
-
9
-
-
11744384413
-
The Grotthuss Mechanism
-
Agmon, N. The Grotthuss Mechanism Chem. Phys. Lett. 1995, 244, 456-462
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 456-462
-
-
Agmon, N.1
-
10
-
-
0033580290
-
The Nature of the Hydrated Excess Proton in Water
-
Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. The Nature of the Hydrated Excess Proton in Water Nature 1999, 397, 601-604
-
(1999)
Nature
, vol.397
, pp. 601-604
-
-
Marx, D.1
Tuckerman, M.E.2
Hutter, J.3
Parrinello, M.4
-
12
-
-
0000181212
-
Solvated Excess Protons in Water: Quantum Effects on the Hydration Structure
-
Marx, D.; Tuckerman, M. E.; Parrinello, M. Solvated Excess Protons in Water: Quantum Effects on the Hydration Structure J. Phys.: Condens. Matter 2000, 12, A153-A159
-
(2000)
J. Phys.: Condens. Matter
, vol.12
-
-
Marx, D.1
Tuckerman, M.E.2
Parrinello, M.3
-
13
-
-
0347356002
-
Quantum Dynamics of an Excess Proton in Water Using an Extended Empirical Valence-Bond Hamiltonian
-
Vuilleumier, R.; Borgis, D. Quantum Dynamics of an Excess Proton in Water Using an Extended Empirical Valence-Bond Hamiltonian J. Phys. Chem. B 1998, 102, 4261-4264
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 4261-4264
-
-
Vuilleumier, R.1
Borgis, D.2
-
14
-
-
0347924514
-
Transport and Spectroscopy of the Hydrated Proton: A Molecular Dynamics Study
-
Vuilleumier, R.; Borgis, D. Transport and Spectroscopy of the Hydrated Proton: A Molecular Dynamics Study J. Chem. Phys. 1999, 111, 4251-4266
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 4251-4266
-
-
Vuilleumier, R.1
Borgis, D.2
-
15
-
-
0035967378
-
A Multi-State Empirical Valence Bond Model for Weak Acid Dissociation in Aqueous Solution
-
Cuma, M.; Schmitt, U. W.; Voth, G. A. A Multi-State Empirical Valence Bond Model for Weak Acid Dissociation in Aqueous Solution J. Phys. Chem. A 2001, 105, 2814-2823
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 2814-2823
-
-
Cuma, M.1
Schmitt, U.W.2
Voth, G.A.3
-
16
-
-
22944484741
-
A Bond-Order Analysis of the Mechanism for Hydrated Proton Mobility in Liquid Water
-
Lapid, H.; Agmon, N.; Petersen, M. K.; Voth, G. A. A Bond-Order Analysis of the Mechanism for Hydrated Proton Mobility in Liquid Water J. Chem. Phys. 2005, 122, 14506
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 14506
-
-
Lapid, H.1
Agmon, N.2
Petersen, M.K.3
Voth, G.A.4
-
17
-
-
34948872680
-
Connecting Solvation Shell Structure to Proton Transport Kinetics in Hydrogen-Bonded Networks Via Population Correlation Functions
-
Chandra, A.; Tuckerman, M. E.; Marx, D. Connecting Solvation Shell Structure to Proton Transport Kinetics in Hydrogen-Bonded Networks Via Population Correlation Functions Phys. Rev. Lett. 2007, 99, 145901
-
(2007)
Phys. Rev. Lett.
, vol.99
, pp. 145901
-
-
Chandra, A.1
Tuckerman, M.E.2
Marx, D.3
-
18
-
-
49649120885
-
Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water
-
Markovitch, O.; Chen, H.; Izvekov, S.; Paesani, F.; Voth, G. A.; Agmon, N. Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water J. Phys. Chem. B 2008, 112, 9456-9466
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 9456-9466
-
-
Markovitch, O.1
Chen, H.2
Izvekov, S.3
Paesani, F.4
Voth, G.A.5
Agmon, N.6
-
19
-
-
38749111812
-
An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport
-
Wu, Y.; Chen, H.; Wang, F.; Paesani, F.; Voth, G. A. An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport J. Phys. Chem. B 2008, 112, 467-482
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 467-482
-
-
Wu, Y.1
Chen, H.2
Wang, F.3
Paesani, F.4
Voth, G.A.5
-
20
-
-
75649127254
-
Kinetics of Proton Migration in Liquid Water
-
Chen, H.; Voth, G. A.; Agmon, N. Kinetics of Proton Migration in Liquid Water J. Phys. Chem. B 2010, 114, 333-339
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 333-339
-
-
Chen, H.1
Voth, G.A.2
Agmon, N.3
-
21
-
-
84855861103
-
A Refined MS-EVB Model for Proton Transport in Aqueous Environments
-
Park, K.; Lin, W.; Paesani, F. A Refined MS-EVB Model for Proton Transport in Aqueous Environments J. Phys. Chem. B 2012, 116, 343-352
-
(2012)
J. Phys. Chem. B
, vol.116
, pp. 343-352
-
-
Park, K.1
Lin, W.2
Paesani, F.3
-
22
-
-
80053524271
-
-Ions from Studies of a Dissociating Model for Water
-
-Ions from Studies of a Dissociating Model for Water J. Chem. Phys. 2011, 135, 124505
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 124505
-
-
Lee, S.H.1
Rasaiah, J.C.2
-
23
-
-
34548275482
-
Dissociative Water Potential for Molecular Dynamics Simulations
-
Mahadevan, T. S.; Garofalini, S. H. Dissociative Water Potential for Molecular Dynamics Simulations J. Phys. Chem. B 2007, 111, 8919-8927
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 8919-8927
-
-
Mahadevan, T.S.1
Garofalini, S.H.2
-
24
-
-
39649088971
-
Dissociative Chemisorption of Water onto Silica Surfaces and Formation of Hydronium Ions
-
Mahadevan, T. S.; Garofalini, S. H. Dissociative Chemisorption of Water onto Silica Surfaces and Formation of Hydronium Ions J. Phys. Chem. C 2008, 112, 1507-1515
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 1507-1515
-
-
Mahadevan, T.S.1
Garofalini, S.H.2
-
25
-
-
69249181242
-
Bridging Oxygen as a Site for Proton Adsorption on the Vitreous Silica Surface
-
Lockwood, G. K.; Garofalini, S. H. Bridging Oxygen as a Site for Proton Adsorption on the Vitreous Silica Surface J. Chem. Phys. 2009, 131, 074703
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 074703
-
-
Lockwood, G.K.1
Garofalini, S.H.2
-
26
-
-
77951204443
-
Effect of Moisture on the Self-Healing of Vitreous Silica under Irradiation
-
Lockwood, G. K.; Garofalini, S. H. Effect of Moisture on the Self-Healing of Vitreous Silica under Irradiation J. Nucl. Mater. 2010, 400, 73-78
-
(2010)
J. Nucl. Mater.
, vol.400
, pp. 73-78
-
-
Lockwood, G.K.1
Garofalini, S.H.2
-
27
-
-
84867394893
-
Combining a Dissociative Water Model with a Hybrid QM/MM Approach-a Simulation Strategy for the Study of Proton Transfer Reactions in Solution
-
Hofer, T.; Hitzenberger, M.; Randolf, B. Combining a Dissociative Water Model with a Hybrid QM/MM Approach-a Simulation Strategy for the Study of Proton Transfer Reactions in Solution J. Chem. Theory Comput. 2012, 8, 3586-3595
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 3586-3595
-
-
Hofer, T.1
Hitzenberger, M.2
Randolf, B.3
-
28
-
-
0031034836
-
On the Quantum Nature of the Shared Proton in Hydrogen Bonds
-
Tuckerman, M. E.; Marx, D.; Klein, M. L.; Parrinello, M. On the Quantum Nature of the Shared Proton in Hydrogen Bonds Science 1997, 275, 817-820
-
(1997)
Science
, vol.275
, pp. 817-820
-
-
Tuckerman, M.E.1
Marx, D.2
Klein, M.L.3
Parrinello, M.4
-
29
-
-
66049112726
-
Structure Dynamics of the Proton in Liquid Water Probed with Terahertz Time-Domain Spectroscopy
-
Tielrooij, K. J.; Timmer, R. L. A.; Bakker, H. J.; Bonn, M. Structure Dynamics of the Proton in Liquid Water Probed with Terahertz Time-Domain Spectroscopy Phys. Rev. Lett. 2009, 102, 198303
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 198303
-
-
Tielrooij, K.J.1
Timmer, R.L.A.2
Bakker, H.J.3
Bonn, M.4
-
30
-
-
33645682031
-
Ultrafast Vibrational and Structural Dynamics of the Protons in Liquid Water
-
Woutersen, S.; Bakker, H. J. Ultrafast Vibrational and Structural Dynamics of the Protons in Liquid Water Phys. Rev. Lett. 2006, 96, 138305
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 138305
-
-
Woutersen, S.1
Bakker, H.J.2
-
31
-
-
77957730975
-
A Statistical Mechanical Theory of Proton Transport Kinetics in Hydrogen-Bonded Networks Based on Population Correlation Functions with Applications to Acids and Bases
-
Tuckerman, M. E.; Chandra, A.; Marx, D. A Statistical Mechanical Theory of Proton Transport Kinetics in Hydrogen-Bonded Networks Based on Population Correlation Functions with Applications to Acids and Bases J. Chem. Phys. 2010, 133, 124108
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 124108
-
-
Tuckerman, M.E.1
Chandra, A.2
Marx, D.3
-
32
-
-
77951245193
-
Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
-
Marx, D.; Chandra, A.; Tuckerman, M. E. Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton Chem. Rev. 2010, 110, 2174-2216
-
(2010)
Chem. Rev.
, vol.110
, pp. 2174-2216
-
-
Marx, D.1
Chandra, A.2
Tuckerman, M.E.3
-
33
-
-
80755181758
-
Lewis-Inspired Representation of Dissociable Water in Clusters and Grotthus Chains
-
Kale, S.; Herzfeld, J.; Dai, S.; Blank, M. Lewis-Inspired Representation of Dissociable Water in Clusters and Grotthus Chains J. Biol. Phys. 2012, 38, 49-59
-
(2012)
J. Biol. Phys.
, vol.38
, pp. 49-59
-
-
Kale, S.1
Herzfeld, J.2
Dai, S.3
Blank, M.4
-
34
-
-
0242678321
-
A Fully Polarizable and Dissociable Potential for Water
-
Lussetti, E.; Pastore, G.; Smargiassi, E. A Fully Polarizable and Dissociable Potential for Water Chem. Phys. Lett. 2003, 381, 287-291
-
(2003)
Chem. Phys. Lett.
, vol.381
, pp. 287-291
-
-
Lussetti, E.1
Pastore, G.2
Smargiassi, E.3
-
35
-
-
54349123580
-
Molecular Mechanisms Causing Anomalously High Thermal Expansion of Nanoconfined Water
-
Garofalini, S. H.; Mahadevan, T. S.; Xu, S.; Scherer, G. W. Molecular Mechanisms Causing Anomalously High Thermal Expansion of Nanoconfined Water ChemPhysChem 2008, 9, 1997-2001
-
(2008)
ChemPhysChem
, vol.9
, pp. 1997-2001
-
-
Garofalini, S.H.1
Mahadevan, T.S.2
Xu, S.3
Scherer, G.W.4
-
36
-
-
66549111241
-
Thermal Expansion of Confined Water
-
Xu, S.; Scherer, G. W.; Mahadevan, T. S.; Garofalini, S. H. Thermal Expansion of Confined Water Langmuir 2009, 25, 5076-5083
-
(2009)
Langmuir
, vol.25
, pp. 5076-5083
-
-
Xu, S.1
Scherer, G.W.2
Mahadevan, T.S.3
Garofalini, S.H.4
-
37
-
-
29344470355
-
Reactions and Clustering of Water with Silica Surface
-
Ma, Y.; Foster, A. S.; Nieminen, R. M. Reactions and Clustering of Water with Silica Surface J. Chem. Phys. 2005, 122, 144709
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 144709
-
-
Ma, Y.1
Foster, A.S.2
Nieminen, R.M.3
-
38
-
-
4243754961
-
Computer Simulation of Local Order in Condensed Phases of Silicon
-
Stillinger, F. H.; Weber, T. A. Computer Simulation of Local Order in Condensed Phases of Silicon Phys. Rev. B 1985, 31, 5262-5271
-
(1985)
Phys. Rev. B
, vol.31
, pp. 5262-5271
-
-
Stillinger, F.H.1
Weber, T.A.2
-
39
-
-
0000866097
-
Hydrogen Bonds in Water
-
Rapaport, D. C. Hydrogen Bonds in Water Mol. Phys. 1983, 50, 1151-1162
-
(1983)
Mol. Phys.
, vol.50
, pp. 1151-1162
-
-
Rapaport, D.C.1
-
40
-
-
0035896410
-
Autoionization in Liquid Water
-
Geissler, P. L.; Dellago, C.; Chandler, D.; Hutter, J.; Parrinello, M. Autoionization in Liquid Water Science 2001, 291, 2121-2124
-
(2001)
Science
, vol.291
, pp. 2121-2124
-
-
Geissler, P.L.1
Dellago, C.2
Chandler, D.3
Hutter, J.4
Parrinello, M.5
-
41
-
-
48749148224
-
Rattle: A "velocity" Version of the Shake Algorithm for Molecular Dynamics Calculations
-
Andersen, H. C. Rattle: A "Velocity" Version of the Shake Algorithm for Molecular Dynamics Calculations J. Comput. Phys. 1983, 52, 24-34
-
(1983)
J. Comput. Phys.
, vol.52
, pp. 24-34
-
-
Andersen, H.C.1
-
42
-
-
50849111753
-
Reversible Geminate Recombination of Hydrogen-Bonded Water Molecule Pair
-
Markovitch, O.; Agmon, N. Reversible Geminate Recombination of Hydrogen-Bonded Water Molecule Pair J. Chem. Phys. 2008, 129, 084505-084505
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 084505-084505
-
-
Markovitch, O.1
Agmon, N.2
-
43
-
-
33947484719
-
The Activation Energies of Proton Transfer Reactions in Water
-
Luz, Z.; Meiboom, S. The Activation Energies of Proton Transfer Reactions in Water J. Am. Chem. Soc. 1964, 86, 4768-4769
-
(1964)
J. Am. Chem. Soc.
, vol.86
, pp. 4768-4769
-
-
Luz, Z.1
Meiboom, S.2
-
44
-
-
20544467869
-
A Polarizable Multistate Empirical Valence Bond Model for Proton Transport in Aqueous Solution
-
Brancato, G.; Tuckerman, M. E. A Polarizable Multistate Empirical Valence Bond Model for Proton Transport in Aqueous Solution J. Chem. Phys. 2005, 122, 224507
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 224507
-
-
Brancato, G.1
Tuckerman, M.E.2
-
45
-
-
0000170769
-
Structures of High-Density and Low-Density Water
-
Soper, A. K.; Ricci, M. A. Structures of High-Density and Low-Density Water Phys. Rev. Lett. 2000, 84, 2881-2884
-
(2000)
Phys. Rev. Lett.
, vol.84
, pp. 2881-2884
-
-
Soper, A.K.1
Ricci, M.A.2
-
46
-
-
8344275198
-
Ions in Water: The Microscopic Structure of Concentrated Hcl Solution
-
Botti, A.; Bruni, F.; Imberti, S.; Ricci, M. A.; Soper, A. K. Ions in Water: The Microscopic Structure of Concentrated Hcl Solution J. Chem. Phys. 2004, 121, 7840-7848
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 7840-7848
-
-
Botti, A.1
Bruni, F.2
Imberti, S.3
Ricci, M.A.4
Soper, A.K.5
-
47
-
-
20544457598
-
Spectral Signatures of Hydrated Proton Vibrations in Water Clusters
-
Headrick, J. M.; Diken, E. G.; Walters, R. S.; Hammer, N. I.; Christie, R. A.; Cui, J.; Myshakin, E. M.; Duncan, M. A.; Johnson, M. A.; Jordan, K. D. Spectral Signatures of Hydrated Proton Vibrations in Water Clusters Science 2005, 308, 1765-1769
-
(2005)
Science
, vol.308
, pp. 1765-1769
-
-
Headrick, J.M.1
Diken, E.G.2
Walters, R.S.3
Hammer, N.I.4
Christie, R.A.5
Cui, J.6
Myshakin, E.M.7
Duncan, M.A.8
Johnson, M.A.9
Jordan, K.D.10
-
48
-
-
33645456072
-
-: Photoelectron Spectroscopy of Aqueous Acid and Base Solutions Combined with Electronic Structure Calculations
-
-: Photoelectron Spectroscopy of Aqueous Acid and Base Solutions Combined with Electronic Structure Calculations J. Am. Chem. Soc. 2006, 128, 3864-3865
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 3864-3865
-
-
Winter, B.1
Faubel, M.2
Hertel, I.V.3
Pettenkofer, C.4
Bradford, S.E.5
Jagoda-Cwiklik, B.6
Cwiklik, L.7
Jungwirth, P.8
-
49
-
-
33748969865
-
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
-
Marx, D. Proton Transfer 200 Years after Von Grotthuss: Insights from Ab Initio Simulations ChemPhysChem 2006, 7, 1848-1870
-
(2006)
ChemPhysChem
, vol.7
, pp. 1848-1870
-
-
Marx, D.1
-
50
-
-
0037182850
-
The Nature and Transport Mechanism of Hydrated Hydroxide Ions in Aqueous Solution
-
Tuckerman, M. E.; Marx, D.; Parrinello, M. The Nature and Transport Mechanism of Hydrated Hydroxide Ions in Aqueous Solution Nature 2002, 417, 925-929
-
(2002)
Nature
, vol.417
, pp. 925-929
-
-
Tuckerman, M.E.1
Marx, D.2
Parrinello, M.3
|