-
1
-
-
33644978422
-
-
Oxford University Press: Oxford, U.K., Chapter 24
-
Atkins, P.; de Paula, J. Atkins's Physical Chemistry, 7th ed.; Oxford University Press: Oxford, U.K., 2002; Chapter 24, p 837.
-
(2002)
Atkins's Physical Chemistry, 7th Ed.
, pp. 837
-
-
Atkins, P.1
De Paula, J.2
-
2
-
-
0033270518
-
Proton Solvation and Proton Mobility
-
Agmon, N., Gutman, M., Eds.
-
Agmon, N., Gutman, M., Eds. Proton Solvation and Proton Mobility. Isr. J. Chem. 1999, 39 (3-4), 213-502.
-
(1999)
Isr. J. Chem.
, vol.39
, Issue.3-4
, pp. 213-502
-
-
-
3
-
-
14844348510
-
Über den Zustand des Protons (Hydroniumions) in wässriger Lösung
-
Wicke, E.; Eigen, M.; Ackermann, T. Über den Zustand des Protons (Hydroniumions) in wässriger Lösung. Z. Phys. Chem. (N. F. Frankfurt) 1954, 1, 340-364.
-
(1954)
Z. Phys. Chem. (N. F. Frankfurt)
, vol.1
, pp. 340-364
-
-
Wicke, E.1
Eigen, M.2
Ackermann, T.3
-
5
-
-
0001957353
-
Proton Transfer, Acid-Base Catalysis, and Enzymatic Hydrolysis
-
Eigen, M. Proton Transfer, Acid-Base Catalysis, and Enzymatic Hydrolysis. Angew. Chem., Int. Ed. 1964, 3, 1-19.
-
(1964)
Angew. Chem., Int. Ed.
, vol.3
, pp. 1-19
-
-
Eigen, M.1
-
6
-
-
37049121623
-
Very Polarizable Hydrogen Bonds in Solution of Bases having Infra-red Absorption Continua
-
Schiöberg, D.; Zundel, G. Very Polarizable Hydrogen Bonds in Solution of Bases having Infra-red Absorption Continua. J. Chem. Soc., Faraday Trans. 2 1973, 69, 771-781.
-
(1973)
J. Chem. Soc., Faraday Trans. 2
, vol.69
, pp. 771-781
-
-
Schiöberg, D.1
Zundel, G.2
-
7
-
-
37049106425
-
Prototropic Charge Migration in Water
-
Halle, B.; Karlström, G. Prototropic Charge Migration in Water. J. Chem. Soc., Faraday Trans. 2 1983, 70, 1031-1046.
-
(1983)
J. Chem. Soc., Faraday Trans. 2
, vol.70
, pp. 1031-1046
-
-
Halle, B.1
Karlström, G.2
-
8
-
-
22844455879
-
Hydrogen bonds with large proton polarizability and proton-transfer processes in electrochemistry and biology
-
Zundel, G. Hydrogen bonds with large proton polarizability and proton-transfer processes in electrochemistry and biology. Adv. Chem. Phys. 2000, 111, 1-217.
-
(2000)
Adv. Chem. Phys.
, vol.111
, pp. 1-217
-
-
Zundel, G.1
-
9
-
-
0028766439
-
Ab initio simulations of water and water ions
-
Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M. Ab initio simulations of water and water ions. J. Phys.: Condens. Matter 1994, 6, A93-A100.
-
(1994)
J. Phys.: Condens. Matter
, vol.6
-
-
Tuckerman, M.E.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
11
-
-
0000135791
-
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
-
Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water. J. Chem. Phys. 1995, 103, 150-161.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 150-161
-
-
Tuckerman, M.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
12
-
-
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
-
13
-
-
0001869980
-
HCl acid ionization in water - A theoretical molecular modeling
-
Ando, K.; Hynes, J. T. HCl acid ionization in water - a theoretical molecular modeling. J. Mol. Liq. 1995, 64, 25-37.
-
(1995)
J. Mol. Liq.
, vol.64
, pp. 25-37
-
-
Ando, K.1
Hynes, J.T.2
-
14
-
-
5944238344
-
The quantum dynamics of an excess proton in water
-
Lobaugh, J.; Voth, G. A. The quantum dynamics of an excess proton in water. J. Chem. Phys. 1996, 104, 2056-2069.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 2056-2069
-
-
Lobaugh, J.1
Voth, G.A.2
-
15
-
-
0031553352
-
Molecular Mechanism of HCl Acid Ionization in Water: Ab initio Potential Energy Surfaces and Monte Carlo Simulations
-
Ando, K.; Hynes, J. T. Molecular Mechanism of HCl Acid Ionization in Water: Ab initio Potential Energy Surfaces and Monte Carlo Simulations. J. Phys. Chem. B 1997, 101, 10464-10478.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 10464-10478
-
-
Ando, K.1
Hynes, J.T.2
-
16
-
-
7644225147
-
Molecular dynamics of an excess proton in water using a non-additive valence bond force field
-
Vuilleumier, R.; Borgis, D. Molecular dynamics of an excess proton in water using a non-additive valence bond force field J. Mol. Struct. 1997, 437, 555-565.
-
(1997)
J. Mol. Struct.
, vol.437
, pp. 555-565
-
-
Vuilleumier, R.1
Borgis, D.2
-
17
-
-
11644271492
-
Multistate Empirical Valence Bond Model for Proton Transport in Water
-
Schmitt, U. W.; Voth, G. A. Multistate Empirical Valence Bond Model for Proton Transport in Water. J. Phys. Chem. B 1998, 102, 5547-5551.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 5547-5551
-
-
Schmitt, U.W.1
Voth, G.A.2
-
18
-
-
0347924514
-
Transport and spectroscopy of the hydrated proton: A molecular dyranmics study
-
Vuilleumrnier, R.; Borgis, D. Transport and spectroscopy of the hydrated proton: A molecular dyranmics study. J. Chem. Phys. 1999, 111, 4251-4266.
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 4251-4266
-
-
Vuilleumrnier, R.1
Borgis, D.2
-
19
-
-
0001213767
-
The computer simulation of proton transport in water
-
Schmitt, U. W.; Voth, G. A. The computer simulation of proton transport in water. J. Chem. Phys. 1999, 111, 9361-9381.
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 9361-9381
-
-
Schmitt, U.W.1
Voth, G.A.2
-
20
-
-
0033580290
-
The nature of the hydrated excessproton in water
-
Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. The nature of the hydrated excessproton in water. Nature (London) 1999, 397, 601-604.
-
(1999)
Nature (London)
, vol.397
, pp. 601-604
-
-
Marx, D.1
Tuckerman, M.E.2
Hutter, J.3
Parrinello, M.4
-
21
-
-
0033580270
-
The protean proton in water
-
See also: Hynes, J. T. The protean proton in water. Nature (London) 1999, 397, 565-567.
-
(1999)
Nature (London)
, vol.397
, pp. 565-567
-
-
Hynes, J.T.1
-
22
-
-
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
-
23
-
-
22944484741
-
A bond-order analysis of the mechanism for hydrated proton mobility in liquid water
-
No. 014506
-
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, No. 014506.
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Lapid, H.1
Agmon, N.2
Petersen, M.K.3
Voth, G.A.4
-
25
-
-
0002036605
-
Sur la décomposition de l'eau et des corps qu'elle tient en dissolution à l'aide de l'électricité galvanique
-
de Grotthuss, C. J. T. Sur la décomposition de l'eau et des corps qu'elle tient en dissolution à l'aide de l'électricité galvanique. Ann. Chim. 1806, LVIII, 54-74.
-
(1806)
Ann. Chim.
, vol.58
, pp. 54-74
-
-
De Grotthuss, C.J.T.1
-
26
-
-
0003248656
-
Proton-Transfer Reactions and Kinetics in Water
-
Eyring, H., Henderson, D., Eds.; Academic Press: New York
-
Stillinger, F. H. Proton-Transfer Reactions and Kinetics in Water. In Theoretical Chernistry: Advances and Perspectives; Eyring, H., Henderson, D., Eds.; Academic Press: New York, 1978.
-
(1978)
Theoretical Chernistry: Advances and Perspectives
-
-
Stillinger, F.H.1
-
27
-
-
0001537164
-
Mechanism of hydroxide mobility
-
Agmon, N. Mechanism of hydroxide mobility. Chem. Phys. Lett. 2000, 319, 247-252.
-
(2000)
Chem. Phys. Lett.
, vol.319
, pp. 247-252
-
-
Agmon, N.1
-
28
-
-
0029638885
-
Ab Initio Calculations of Free Energy Barriers for Chemical Reactions in Solution
-
Muller, R. P.; Warshel, A. Ab Initio Calculations of Free Energy Barriers for Chemical Reactions in Solution. J. Phys. Chem. 1995, 99, 17516-17524.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 17516-17524
-
-
Muller, R.P.1
Warshel, A.2
-
29
-
-
0001063469
-
Hydroxide Ion in Liquid Water: Structure, Energetics, and Proton-Transfer Using a Mixed Discrete-Continuum ab Initio Model
-
Tuñón, I.; Rinaldi, D.; Ruiz-López, M. F.; Rivail, J. L. Hydroxide Ion in Liquid Water: Structure, Energetics, and Proton-Transfer Using a Mixed Discrete-Continuum ab Initio Model. J. Phys. Chem. 1995, 99, 3798-3805.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 3798-3805
-
-
Tuñón, I.1
Rinaldi, D.2
Ruiz-López, M.F.3
Rivail, J.L.4
-
30
-
-
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 (London) 2002, 417, 925-929.
-
(2002)
Nature (London)
, vol.417
, pp. 925-929
-
-
Tuckerman, M.E.1
Marx, D.2
Parrinello, M.3
-
31
-
-
0037455154
-
New Insight into the Transport Mechanism of Hydrated Hydoxide Ions in Water
-
See also: Ludwig, R. New Insight into the Transport Mechanism of Hydrated Hydoxide Ions in Water. Angew. Chem., Int. Ed. 2003, 42, 258-260.
-
(2003)
Angew. Chem., Int. Ed.
, vol.42
, pp. 258-260
-
-
Ludwig, R.1
-
32
-
-
0037158954
-
Ab initio molecular dynamics investigation of the concentration dependence of charged defect transport in basic solutions via calculation of the infrared spectrum
-
Zhu, Z. W.; Tuckerman, M. E. Ab initio molecular dynamics investigation of the concentration dependence of charged defect transport in basic solutions via calculation of the infrared spectrum. J. Phys. Chem. B 2002, 106, 8009-8018.
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 8009-8018
-
-
Zhu, Z.W.1
Tuckerman, M.E.2
-
35
-
-
2442461149
-
-(aq)
-
Technology Report Los Alamos National Laboratory LA-UR-02-7006; Los Alamos National Laboratory: Los Alamos, NM, 2002
-
-(aq). Proc. Natl. Acad. Sci. 2004, 101, 7229-7233; Technology Report Los Alamos National Laboratory LA-UR-02-7006; Los Alamos National Laboratory: Los Alamos, NM, 2002; available from www.arxiv.org/abs/ physics/0211057.
-
(2004)
Proc. Natl. Acad. Sci.
, vol.101
, pp. 7229-7233
-
-
Asthagiri, D.1
Pratt, L.R.2
Kress, J.D.3
Gomez, M.A.4
-
36
-
-
0141815521
-
Solvation of hydroxyl ions in water
-
Botti, A.; Bruni, F.; Imberti, S.; Ricci, M. A.; Soper, A. K. Solvation of hydroxyl ions in water. J. Chem. Phys. 2003, 119, 5001-5004.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 5001-5004
-
-
Botti, A.1
Bruni, F.2
Imberti, S.3
Ricci, M.A.4
Soper, A.K.5
-
37
-
-
21444438653
-
Ions in water: The microscopic structure of concentrated hydroxide solutions
-
No. 194509
-
Imberti, S.; Botti, A.; Bruni, F.; Cappa, G.; Ricci, M. A.; Soper, A. K. Ions in water: The microscopic structure of concentrated hydroxide solutions. J. Chem. Phys. 2005, 122, No. 194509.
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Imberti, S.1
Botti, A.2
Bruni, F.3
Cappa, G.4
Ricci, M.A.5
Soper, A.K.6
-
38
-
-
0942279648
-
Throwing Tetrahedral Dice
-
Marx, D. Throwing Tetrahedral Dice. Science 2004, 303, 634-636.
-
(2004)
Science
, vol.303
, pp. 634-636
-
-
Marx, D.1
-
39
-
-
33748216903
-
Electron-Transfer Reactions in Chemistry: Theory and Experiment (Nobel Lecture)
-
Marcus, R. A. Electron-Transfer Reactions in Chemistry: Theory and Experiment (Nobel Lecture). Angew. Chem., Int. Ed. Engl. 1993, 32, 1111-1121.
-
(1993)
Angew. Chem., Int. Ed. Engl.
, vol.32
, pp. 1111-1121
-
-
Marcus, R.A.1
-
40
-
-
0346725553
-
Dynamic theory of proton tunneling transfer rates in solution-general formulation
-
Borgis, D.; Hynes, J. T. Dynamic theory of proton tunneling transfer rates in solution-general formulation. Chem. Phys. 1993, 170, 315-346.
-
(1993)
Chem. Phys.
, vol.170
, pp. 315-346
-
-
Borgis, D.1
Hynes, J.T.2
-
41
-
-
53149147082
-
Acid-base proton transfer and ion pair formation in solution
-
Ando, K.; Hynes, J. T. Acid-base proton transfer and ion pair formation in solution. Adv. Chem. Phys. 1999, 110, 381-430.
-
(1999)
Adv. Chem. Phys.
, vol.110
, pp. 381-430
-
-
Ando, K.1
Hynes, J.T.2
-
42
-
-
0031251592
-
n (n = 4, 5, 6, 11, 17) Clusters
-
n (n = 4, 5, 6, 11, 17) Clusters. J. Phys. Chem. A 1997, 101, 7842-7853.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 7842-7853
-
-
Novoa, J.J.1
Mota, F.2
Del Valle, C.P.3
Planas, M.4
-
44
-
-
0037168345
-
First-Principles Determination of the Absolute Hydration Free Energies of the Hydroxide Ion
-
Zhan, C.-G.; Dixon, D. A. First-Principles Determination of the Absolute Hydration Free Energies of the Hydroxide Ion. J. Phys. Chem. A 2002, 106, 9737-9744.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 9737-9744
-
-
Zhan, C.-G.1
Dixon, D.A.2
-
45
-
-
4544259081
-
Structures, energetics, and spectra of hydrated hydroxide anion clusters
-
Lee, H. M.; Tarkeshwar, P.; Kim, K. S. Structures, energetics, and spectra of hydrated hydroxide anion clusters. J. Chem. Phys. 2004, 121, 4657-4664.
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 4657-4664
-
-
Lee, H.M.1
Tarkeshwar, P.2
Kim, K.S.3
-
46
-
-
33845373816
-
Filling of Solvent Shells about Ions
-
Meot-Ner (Mautner), M.; Speller, C. V. Filling of Solvent Shells about Ions. J. Phys. Chem. 1986, 90, 6616-6624.
-
(1986)
J. Phys. Chem.
, vol.90
, pp. 6616-6624
-
-
Meot-Ner, M.1
Speller, C.V.2
-
48
-
-
4243606192
-
Unified Approach for Molecular Dynamics and Density-Functional Theory
-
Car, R.; Parrinello, M. Unified Approach for Molecular Dynamics and Density-Functional Theory. Phys. Rev. Lett. 1985, 55, 2471-2474.
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
49
-
-
0000323669
-
Ab Initio Molecular Dynamics: Theory and Implementation
-
Grotendorst, J., Ed.; NIC: FZ Jülich
-
Marx, D.; Hutter, J. Ab Initio Molecular Dynamics: Theory and Implementation. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; NIC: FZ Jülich, 2000; pp 301-449; see www.theochem.rub.de/go/cprev.html.
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry
, pp. 301-449
-
-
Marx, D.1
Hutter, J.2
-
50
-
-
84858553775
-
-
CPMD, IBM Corporation 1990-2004 and MPI für Festkörperforschung Stuttgart 1997-2001
-
Hutter, J. et al., CPMD, IBM Corporation 1990-2004 and MPI für Festkörperforschung Stuttgart 1997-2001; see www.cpmd.org.
-
-
-
Hutter, J.1
-
51
-
-
18744370478
-
Ab initio molecular dynamics: Concepts, recent developments, and future trends
-
Iftimie, R.; Minary, P.; Tuckerman, M. E. Ab initio molecular dynamics: Concepts, recent developments, and future trends. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 6654-6659.
-
(2005)
Proc. Natl. Acad. Sci. U.S.A.
, vol.102
, pp. 6654-6659
-
-
Iftimie, R.1
Minary, P.2
Tuckerman, M.E.3
-
52
-
-
0035249497
-
Isotope effect on the translational and rotational motion in liquid water and ammonia
-
Hardy, E., H.; Zygar, A.; Zeidler, M. D.; Holz, M.; Sacher, F. D. Isotope effect on the translational and rotational motion in liquid water and ammonia. J. Chem. Phys. 2001, 114, 3174-3181.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 3174-3181
-
-
Hardy, E.H.1
Zygar, A.2
Zeidler, M.D.3
Holz, M.4
Sacher, F.D.5
-
53
-
-
22944439420
-
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
-
No. 014515
-
VandeVondele, J.; Mohamed, F.; Krack, M.; Hutter, J.; Sprik, M.; Parrinello, M. The influence of temperature and density functional models in ab initio molecular dynamics simulationof liquid water. J. Chem. Phys. 2005, 122, No. 014515.
-
(2005)
J. Chem. Phys.
, vol.122
-
-
VandeVondele, J.1
Mohamed, F.2
Krack, M.3
Hutter, J.4
Sprik, M.5
Parrinello, M.6
|