-
1
-
-
33749052047
-
Chance and design - Proton transfer in water, channels and bioenergetic proteins
-
Wraight, C. A. Chance and design - proton transfer in water, channels and bioenergetic proteins. Biochim. Biophys. Acta 1757, 886-912 (2006).
-
(2006)
Biochim. Biophys. Acta
, vol.1757
, pp. 886-912
-
-
Wraight C., .A.1
-
2
-
-
7544235790
-
Transport in proton conductors for fuel-cell applications: Simulations, elementary reactions, and phenomenology
-
Kreuer, K-D., Paddison, S. J., Spohr, E. & Schuster, M. Transport in proton conductors for fuel-cell applications: simulations, elementary reactions, and phenomenology. Chem. Rev. 104, 4637-4678 (2004).
-
(2004)
Chem. Rev.
, vol.104
, pp. 4637-4678
-
-
Kreuer, K.-D.1
Paddison, S.J.2
Spohr, E.3
Schuster, M.4
-
3
-
-
0033270518
-
Proton solvation and proton mobility
-
Agmon, N. & Gutman, M. Proton solvation and proton mobility. Isr. J. Chem. 39 (Special Issue) (1999).
-
(1999)
Isr. J. Chem.
, vol.39
, Issue.SPEC. ISS.
-
-
Agmon, N.1
Gutman, M.2
-
4
-
-
0002036605
-
Sur la décomposition de l'eau et de 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 de corps qu'elle tient en dissolution à l'aide de l'électricité galvanique. Ann. Chim. LVIII, 54-74 (1806).
-
(1806)
Ann. Chim.
, vol.58
, pp. 54-74
-
-
De Grotthuss, C.J.T.1
-
5
-
-
33749043747
-
Grotthuss! and other unfinished stories
-
Cukierman, S. Et tu, Grotthuss! and other unfinished stories. Biochim. Biophys. Acta 1757, 876-885 (2006).
-
(2006)
Biochim. Biophys. Acta
, vol.1757
, pp. 876-885
-
-
Cukierman, S.1
-
6
-
-
0000973004
-
Theory of the mobilities of the H and OH ions in aqueous solutions
-
Hückel, E. Theory of the mobilities of the H and OH ions in aqueous solutions. Z. Electrochem. 34, 546-562 (1928).
-
(1928)
Z. Electrochem.
, vol.34
, pp. 546-562
-
-
Hückel, E.1
-
7
-
-
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. 1, 340-364 (1954).
-
(1954)
Z. Phys. Chem.
, vol.1
, pp. 340-364
-
-
Wicke, E.1
Eigen, M.2
Ackermann, T.3
-
8
-
-
34147112824
-
Structure and energetics of the hydronium hydration shells
-
Markovitch, O. & Agmon, N. Structure and energetics of the hydronium hydration shells. J. Phys. Chem. A 111, 2253-2256 (2007).
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 2253-2256
-
-
Markovitch, O.1
Agmon, N.2
-
9
-
-
84981812467
-
Hydration structure and intermolecular interaction in polyelectrolytes
-
Zundel, G. Hydration structure and intermolecular interaction in polyelectrolytes. Ang. Chem. Int. Ed. Engl. 8, 499-509 (1969).
-
(1969)
Ang. Chem. Int. Ed. Engl.
, vol.8
, pp. 499-509
-
-
Zundel, G.1
-
10
-
-
0001439119
-
-
eds Schuster, P., Zundel, G. & Sandorfy, C., North Holland
-
Zundel, G. in The Hydrogen Bond, Recent Developments in Theory and Experiments (eds Schuster, P., Zundel, G. & Sandorfy, C.) 687-766 (North Holland, 1976).
-
(1976)
The Hydrogen Bond, Recent Developments in Theory and Experiments
, pp. 687-766
-
-
Zundel, G.1
-
11
-
-
0000571666
-
Salt effect on transient proton transfer to solvent and microscopic proton mobility
-
Agmon, N., Goldberg, S. Y. & Huppert, D. Salt effect on transient proton transfer to solvent and microscopic proton mobility. J. Mol. Liq. 64, 161-195 (1995).
-
(1995)
J. Mol. Liq.
, vol.64
, pp. 161-195
-
-
Agmon, N.1
Goldberg, S.Y.2
Huppert, D.3
-
12
-
-
11744384413
-
The Grotthuss mechanism
-
Agmon, N. The Grotthuss mechanism. Chem. Phys. Lett. 244, 456-462 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 456-462
-
-
Agmon, N.1
-
13
-
-
49649120885
-
Special pair dance and partner selection: Elementary steps in proton transport in liquid water
-
Markovitch, O. et al. Special pair dance and partner selection: elementary steps in proton transport in liquid water. J. Phys. Chem. B 112, 9456-9466 (2008).
-
(2008)
J. Phys. Chem.
, vol.B 112
, pp. 9456-9466
-
-
Markovitch, O.1
-
14
-
-
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 397, 601-604 (1999).
-
(1999)
Nature
, vol.397
, pp. 601-604
-
-
Marx, D.1
Tuckerman, M.E.2
Hutter, J.3
Parrinello, M.4
-
15
-
-
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. 122, 014506 (2005).
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 014506
-
-
Lapid, H.1
Agmon, N.2
Petersen, M.K.3
Voth, G.A.4
-
16
-
-
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. 102, 198303 (2009).
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 198303
-
-
Tielrooij, K.J.1
Timmer, R.L.A.2
Bakker, H.J.3
Bonn, M.4
-
17
-
-
0007886064
-
Das Absorptionsspektrum wäßinger Säure- und Alkalihydroxydlo ̈sungen im Wellenlängenbereich von 2,5 bis 9m
-
Ackermann, T. Das Absorptionsspektrum wäßinger Säure- und Alkalihydroxydlo ̈sungen im Wellenlängenbereich von 2,5 bis 9m. Z. Phys. Chem. 27, 253-276 (1961).
-
(1961)
Z. Phys. Chem.
, vol.27
, pp. 253-276
-
-
Ackermann, T.1
-
19
-
-
0007881710
-
Infrared optical constants of aqueous solutions of electrolytes. Acids and bases
-
Rhine, P., Williams, D., Hale, G. M. & Querry, M. R. Infrared optical constants of aqueous solutions of electrolytes. Acids and bases. J. Phys. Chem. 78, 1405-1410 (1974).
-
(1974)
J. Phys. Chem.
, vol.78
, pp. 1405-1410
-
-
Rhine, P.1
Williams, D.2
Hale, G.M.3
Querry, M.R.4
-
20
-
-
0007978099
-
Infrared spectra of strong acids and bases
-
Downing, H. D. & Williams, D. Infrared spectra of strong acids and bases. J. Phys. Chem. 80, 1640-1641 (1976).
-
(1976)
J. Phys. Chem.
, vol.80
, pp. 1640-1641
-
-
Downing, H.D.1
Williams, D.2
-
22
-
-
41549083240
-
2O spectra of acidic aqueous solutions. Insights about proton hydration
-
2O spectra of acidic aqueous solutions. Insights about proton hydration. J. Mol. Struct. 878, 104-115 (2008).
-
(2008)
J. Mol. Struct.
, vol.878
, pp. 104-115
-
-
Śmiechowski, M.1
Stangret, J.2
-
24
-
-
0037039513
-
The vibrational spectrum of the hydrated proton: Comparison of experiment, simulation, and normal mode analysis
-
Kim, J., Schmitt, U. W., Gruetzmacher, J. A., Voth, G. A. & Scherer, N. E. The vibrational spectrum of the hydrated proton: Comparison of experiment, simulation, and normal mode analysis. J. Chem. Phys. 116, 737-746 (2002).
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 737-746
-
-
Kim, J.1
Schmitt, U.W.2
Gruetzmacher, J.A.3
Voth, G.A.4
Scherer, N.E.5
-
25
-
-
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. 111, 4251-4266 (1999).
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 4251-4266
-
-
Vuilleumier, R.1
Borgis, D.2
-
26
-
-
21344463068
-
Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals
-
Iftimie, R. & Tuckerman, M. E. Decomposing total IR spectra of aqueous systems into solute and solvent contributions: a computational approach using maximally localized Wannier orbitals. J. Chem. Phys. 122, 214508 (2005).
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 214508
-
-
Iftimie, R.1
Tuckerman, M.E.2
-
27
-
-
33746282813
-
The molecular origin of the continuous infrared absorption in aqueous solutions of acids: A computational approach
-
Iftimie, R. & Tuckerman, M. E. The molecular origin of the continuous infrared absorption in aqueous solutions of acids: a computational approach. Ang. Chem. Intl Ed. 45, 1144-1147 (2006).
-
(2006)
Ang. Chem. Intl Ed.
, vol.45
, pp. 1144-1147
-
-
Iftimie, R.1
Tuckerman, M.E.2
-
28
-
-
78751651854
-
Infrared spectrum of the hydrated proton in water
-
Xu, J., Zhang, Y. & Voth, G. A. Infrared spectrum of the hydrated proton in water. J. Phys. Chem. Lett. 2, 81-86 (2011).
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 81-86
-
-
Xu, J.1
Zhang, Y.2
Voth, G.A.3
-
29
-
-
0037470409
-
Gas-phase infrared spectrum of the protonated water dimer
-
Asmis, K. R. et al. Gas-phase infrared spectrum of the protonated water dimer. Science 299, 1375-1377 (2003).
-
(2003)
Science
, vol.299
, pp. 1375-1377
-
-
Asmis, K.R.1
-
30
-
-
20544457598
-
Spectral signatures of hydrated proton vibrations in water clusters
-
Headrick, J. M. et al. Spectral signatures of hydrated proton vibrations in water clusters. Science 308, 1765-1769 (2005).
-
(2005)
Science
, vol.308
, pp. 1765-1769
-
-
Headrick, J.M.1
-
32
-
-
36148984241
-
Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics
-
Vendrell, O., Gatti, F. & Meyer, H-D. Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics. J. Chem. Phys. 127, 184303 (2007).
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 184303
-
-
Vendrell, O.1
Gatti, F.2
Meyer, H.-D.3
-
33
-
-
38849208504
-
+: From buckets of water to the Schrödinger equation and back
-
+: from buckets of water to the Schrödinger equation and back. Ang. Chem. Intl Ed. 47, 1008-1011 (2008).
-
(2008)
Ang. Chem. Intl Ed.
, vol.47
, pp. 1008-1011
-
-
Niedner-Schatteburg, G.1
-
34
-
-
0031672392
-
Structure of concentrated HCl solutions
-
Agmon, N. Structure of concentrated HCl solutions. J. Phys. Chem. A 102, 192-199 (1998).
-
(1998)
J. Phys. Chem.
, vol.A 102
, pp. 192-199
-
-
Agmon, N.1
-
35
-
-
79952086261
-
Infrared spectroscopy of small protonated water clusters at room temperature: An effective modes analysis
-
Agostini, F., Vuilleumier, R. & Ciccotti, G. Infrared spectroscopy of small protonated water clusters at room temperature: an effective modes analysis. J. Chem. Phys. 134, 084302 (2011).
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 084302
-
-
Agostini, F.1
Vuilleumier, R.2
Ciccotti, G.3
-
36
-
-
0037159065
-
A second generation multistate empirical valence bond model for proton transport in aqueous systems
-
Day, T. J. F., Soudackov, A. V., Čuma, M., Schmitt, U.W. & Voth, G. A. A second generation multistate empirical valence bond model for proton transport in aqueous systems. J. Chem. Phys. 117, 5839-5849 (2002).
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 5839-5849
-
-
Day, T.J.F.1
Soudackov, A.V.2
Čuma, M.3
Schmitt, U.W.4
Voth, G.A.5
-
37
-
-
38749111812
-
An improved multistate empirical valence bond model for aqueous proton solvation and transport
-
erratum: 112, 7146 (2008)
-
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 112, 467-482 (2008); erratum: 112, 7146 (2008).
-
(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
-
38
-
-
30744437399
-
Flexible simple point-charge water model with improved liquid-state properties
-
Wu, Y., Tepper, H. L. & Voth, G. A. Flexible simple point-charge water model with improved liquid-state properties. J. Chem. Phys. 124, 024503 (2006).
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 024503
-
-
Wu, Y.1
Tepper, H.L.2
Voth, G.A.3
-
39
-
-
36549099253
-
+ by high resolution infrared spectroscopy
-
+ by high resolution infrared spectroscopy. J. Chem. Phys. 80, 572-573 (1984).
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 572-573
-
-
Haese, N.N.1
Oka, T.2
-
40
-
-
33947470124
-
Stretching frequencies as a function of distances in hydrogen bonds
-
Nakamoto, K., Margoshes, M. & Rundle, R. E. Stretching frequencies as a function of distances in hydrogen bonds. J. Am. Chem. Soc. 77, 6480-6486 (1955).
-
(1955)
J. Am. Chem. Soc.
, vol.77
, pp. 6480-6486
-
-
Nakamoto, K.1
Margoshes, M.2
Rundle, R.E.3
-
41
-
-
65249172519
-
Role of charge transfer in the structure and dynamics of the hydrated proton
-
Swanson, J. M. J. & Simons, J. Role of charge transfer in the structure and dynamics of the hydrated proton. J. Phys. Chem. B 113, 5149-5161 (2009).
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 5149-5161
-
-
Swanson, J.M.J.1
Simons, J.2
-
42
-
-
37549043500
-
The vibrational spectra of protonated water clusters: A benchmark for self-consistent-charge density-functional tight binding
-
Yu, H. & Cui, Q. The vibrational spectra of protonated water clusters: a benchmark for self-consistent-charge density-functional tight binding. J. Chem. Phys. 127, 234504 (2007).
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 234504
-
-
Yu, H.1
Cui, Q.2
-
44
-
-
84871582937
-
-
CP2K Development Group
-
CP2K version 2.3 (CP2K Development Group, http://www.cp2k.org/).
-
CP2K Version 2.3
-
-
-
45
-
-
0000160164
-
Separable dual-space Gaussian pseudopotentials
-
Goedecker, S., Teter, M. & Hutter, J. Separable dual-space Gaussian pseudopotentials. Phys. Rev. B 54, 1703-1710 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 1703-1710
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
|