-
1
-
-
0002036605
-
Sur la décomposition de l'eau et des corps q'uelle tient en dissolution l'aide de l'électricité galvanique
-
Grotthuss, C. J. T. d. Sur la décomposition de l'eau et des corps q'uelle tient en dissolution l'aide de l'électricité galvanique Ann. Chim. (Paris) 1806, 58, 54-74
-
(1806)
Ann. Chim. (Paris)
, vol.58
, pp. 54-74
-
-
C, D.T.J.G.1
-
2
-
-
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
-
3
-
-
0033580290
-
The nature of the hydrated excess proton in water
-
Marx, D.; Tuckerman, M. E.; Hütter, 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
Hütter, J.3
Parrinello, M.4
-
4
-
-
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
-
5
-
-
70849128249
-
Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study
-
Berkelbach, T. C.; Lee, H.-S.; Tuckerman, M. E. Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study Phys. Rev. Lett. 2009, 103, 238302
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 238302
-
-
Berkelbach, T.C.1
Lee, H.-S.2
Tuckerman, M.E.3
-
6
-
-
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
-
7
-
-
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 (Pubitemid 129592425)
-
(1999)
Journal of Chemical Physics
, vol.111
, Issue.20
, pp. 9361-9381
-
-
Schmitt, U.W.1
Voth, G.A.2
-
8
-
-
0037159065
-
A second generation multistate empirical valence bond model for proton transport in aqueous systems
-
DOI 10.1063/1.1497157
-
Day, T. J. F.; Soudackov, A. V.; Cruma, M.; Schmitt, U. W.; Voth, G. A. A second generation multistate empirical valence bond model for proton transport in aqueous systems J. Chem. Phys. 2002, 117, 5839-5849 (Pubitemid 35170685)
-
(2002)
Journal of Chemical Physics
, vol.117
, Issue.12
, pp. 5839-5849
-
-
Day, T.J.F.1
Soudackov, A.V.2
Cuma, M.3
Schmitt, U.W.4
Voth, G.A.5
-
9
-
-
34249092919
-
Proton solvation and transport in aqueous and biomolecular systems: Insights from computer simulations
-
DOI 10.1021/jp070104x
-
Swanson, J. M. J.; Maupin, C. M.; Chen, H.; Petersen, M. K.; Xu, J.; Wu, Y.; Voth, G. A. Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations J. Phys. Chem. B 2007, 111, 4300-4314 (Pubitemid 46787622)
-
(2007)
Journal of Physical Chemistry B
, vol.111
, Issue.17
, pp. 4300-4314
-
-
Swanson, J.M.J.1
Maupin, C.M.2
Chen, H.3
Petersen, M.K.4
Xu, J.5
Wu, Y.6
Voth, G.A.7
-
10
-
-
53349175966
-
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, 7146
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 7146
-
-
Wu, Y.1
Chen, H.2
Wang, F.3
Paesani, F.4
Voth, G.A.5
-
12
-
-
73949147308
-
Efficient Approach to Reactive Molecular Dynamics with Accurate Forces
-
Higashi, M.; Truhlar, D. G. Efficient Approach to Reactive Molecular Dynamics with Accurate Forces J. Chem. Theory Comput 2009, 5, 2925-2929
-
(2009)
J. Chem. Theory Comput
, vol.5
, pp. 2925-2929
-
-
Higashi, M.1
Truhlar, D.G.2
-
13
-
-
61449147172
-
An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions as Applied to the Nucleophiic Substitution Reaction of Hydrosulfide Ion and Chloromethane
-
Song, L.; Mo, Y.; Gao, J. An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions as Applied to the Nucleophiic Substitution Reaction of Hydrosulfide Ion and Chloromethane J. Chem. Theory Comput. 2009, 5, 174-185
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 174-185
-
-
Song, L.1
Mo, Y.2
Gao, J.3
-
14
-
-
0043141259
-
An Empirical Valence Bond Approach for Comparing Reactions in Solution and in Enzymes
-
Warshel, A.; Weiss, R. M. An Empirical Valence Bond Approach for Comparing Reactions in Solution and in Enzymes J. Am. Chem. Soc. 1980, 102, 6218-6226
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 6218-6226
-
-
Warshel, A.1
Weiss, R.M.2
-
15
-
-
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 2009, 113, 5149
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 5149
-
-
Swanson, J.M.J.1
Simons, J.2
-
16
-
-
31544469221
-
A multistate empirical valence bond description of protonatable amino acids
-
DOI 10.1021/jp053596r
-
Maupin, C. M.; Wong, K. F.; Soudackov, A. V.; Kim, S.; Voth, G. A. A Multistate Empirical Valence Bond Description of Protonatable Amino Acids J. Phys. Chem. A 2006, 110, 631-639 (Pubitemid 43164653)
-
(2006)
Journal of Physical Chemistry A
, vol.110
, Issue.2
, pp. 631-639
-
-
Maupin, C.M.1
Wong, K.F.2
Soudackov, A.V.3
Kim, S.4
Voth, G.A.5
-
17
-
-
84962376519
-
Unusual "amphiphilic" association of hydrated protons in strong acid solution
-
DOI 10.1021/ja078106i
-
Wang, F.; Izvekov, S.; Voth, G. A. Unusual "Amphiphilic" Association of Hydrated Protons in Strong Acid Solution J. Am. Chem. Soc. 2008, 130, 3120-3126 (Pubitemid 351455982)
-
(2008)
Journal of the American Chemical Society
, vol.130
, Issue.10
, pp. 3120-3126
-
-
Wang, F.1
Izvekov, S.2
Voth, G.A.3
-
18
-
-
77954948751
-
Structure and Dynamics of Concentrated Hydrochloric Acid Solutions
-
Xu, J.; Izvekov, S.; Voth, G. A. Structure and Dynamics of Concentrated Hydrochloric Acid Solutions J. Phys. Chem. B 2010, 114, 9555-9562
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 9555-9562
-
-
Xu, J.1
Izvekov, S.2
Voth, G.A.3
-
19
-
-
20844444009
-
A linear-scaling self-consistent generalization of the multistate empirical valence bond method for multiple excess protons in aqueous systems
-
Wang, F.; Voth, G. A. A linear-scaling self-consistent generalization of the multistate empirical valence bond method for multiple excess protons in aqueous systems J. Chem. Phys. 2005, 122, 144105
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 144105
-
-
Wang, F.1
Voth, G.A.2
-
20
-
-
33749584310
-
Characterization of the solvation and transport of the hydrated proton in the perfluorosulfonic acid membrane nafion
-
DOI 10.1021/jp062719k
-
Petersen, M. K.; Voth, G. A. Characterization of the Solvation and Transport of the Hydrated Proton in the Perfluorosulfonic Acid Membrane Nafion J. Phys. Chem. B 2006, 110, 18594-18600 (Pubitemid 44547368)
-
(2006)
Journal of Physical Chemistry B
, vol.110
, Issue.37
, pp. 18594-18600
-
-
Petersen, M.K.1
Voth, G.A.2
-
21
-
-
79956113345
-
Proton Solvation and Transport in Hydrated Nafion
-
Feng, S.; Voth, G. A. Proton Solvation and Transport in Hydrated Nafion J. Phys. Chem. B 2011, 115, 5903-5912
-
(2011)
J. Phys. Chem. B
, vol.115
, pp. 5903-5912
-
-
Feng, S.1
Voth, G.A.2
-
22
-
-
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
-
23
-
-
67650513577
-
Elucication of the Proton Transport Mechanism in Human Carbonic Anhydrase II
-
Maupin, C. M.; McKenna, R.; Silverman, D. N.; Voth, G. A. Elucication of the Proton Transport Mechanism in Human Carbonic Anhydrase II J. Am. Chem. Soc. 2009, 131, 7598-7608
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 7598-7608
-
-
Maupin, C.M.1
McKenna, R.2
Silverman, D.N.3
Voth, G.A.4
-
24
-
-
84940492598
-
Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
-
Ercolessi, F.; Adams, J. B. Interatomic Potentials from First-Principles Calculations: the Force-Matching Method Eruophys. Lett. 1994, 26, 583-588
-
(1994)
Eruophys. Lett.
, vol.26
, pp. 583-588
-
-
Ercolessi, F.1
Adams, J.B.2
-
25
-
-
0037113106
-
An ab initio parametrized interatomic force field for silica
-
DOI 10.1063/1.1513312
-
Tangney, P.; Scandolo, S. An ab initio parameterized interatomic force field for silica J. Chem. Phys. 2002, 117, 8898-8904 (Pubitemid 35457595)
-
(2002)
Journal of Chemical Physics
, vol.117
, Issue.19
, pp. 8898-8904
-
-
Tangney, P.1
Scandolo, S.2
-
26
-
-
3042598406
-
Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: A new method for force-matching
-
Izvekov, S.; Parrinello, M.; Burnham, C. J.; Voth, G. A. Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: A new method for force-matching J. Chem. Phys. 2004, 120, 10896-10913
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 10896-10913
-
-
Izvekov, S.1
Parrinello, M.2
Burnham, C.J.3
Voth, G.A.4
-
27
-
-
17444368060
-
Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method
-
DOI 10.1021/jp0456685
-
Izvekov, S.; Voth, G. A. Effective Force Field for Liquid Hydrogen Flouride from Ab Initio Molecular Dynamics Simulation Using the Force-Matching Method J. Phys. Chem. B 2005, 109, 6573-6586 (Pubitemid 40538424)
-
(2005)
Journal of Physical Chemistry B
, vol.109
, Issue.14
, pp. 6573-6586
-
-
Izvekov, S.1
Voth, G.A.2
-
28
-
-
49749128815
-
Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method
-
Akin-Ojo, O.; Song, Y.; Wang, F. Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method J. Chem. Phys. 2008, 129, 064108
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 064108
-
-
Akin-Ojo, O.1
Song, Y.2
Wang, F.3
-
29
-
-
78650657053
-
Correcting for dispersion interaction and beyond in density functional theory through force matching
-
Song, Y.; Akin-Ojo, O.; Wang, F. Correcting for dispersion interaction and beyond in density functional theory through force matching J. Chem. Phys. 2010, 133, 174115
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 174115
-
-
Song, Y.1
Akin-Ojo, O.2
Wang, F.3
-
30
-
-
77957939312
-
Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton
-
Knight, C.; Maupin, C. M.; Izvekov, S.; Voth, G. A. Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton J. Chem. Theory Comput. 2010, 6, 3223-3232
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 3223-3232
-
-
Knight, C.1
Maupin, C.M.2
Izvekov, S.3
Voth, G.A.4
-
31
-
-
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
-
32
-
-
0346189340
-
New generalized gradient approximation functionals
-
Boese, A. D.; Doltsinis, N. L.; Handy, N. C.; Sprik, M. New generalized gradient approximation functionals J. Chem. Phys. 2000, 112, 1670-1678
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 1670-1678
-
-
Boese, A.D.1
Doltsinis, N.L.2
Handy, N.C.3
Sprik, M.4
-
33
-
-
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
-
34
-
-
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
Bradforth, S.E.5
Jagoda-Cwiklik, B.6
Cwiklik, L.7
Jungwirth, P.8
-
35
-
-
33846460399
-
Eigen or Zundel Ion: News from Calculated and Experimental Photoelectron Spectroscopy
-
Kirchner, B. Eigen or Zundel Ion: News from Calculated and Experimental Photoelectron Spectroscopy ChemPhysChem 2007, 8, 41-43
-
(2007)
ChemPhysChem
, vol.8
, pp. 41-43
-
-
Kirchner, B.1
-
36
-
-
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
-
37
-
-
34147112824
-
Structure and energetics of the hydronium hydration shells
-
DOI 10.1021/jp068960g
-
Markovitch, O.; Agmon, N. Structure and Energetics of the Hydronium Hydration Shells J. Phys. Chem. A 2007, 111, 2253-2256 (Pubitemid 46573427)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.12
, pp. 2253-2256
-
-
Markovitch, O.1
Agmon, N.2
-
38
-
-
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, 014506
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 014506
-
-
Lapid, H.1
Agmon, N.2
Petersen, M.K.3
Voth, G.A.4
-
39
-
-
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
-
40
-
-
6344241179
-
The Hydrated Proton at the Water Liquid/Vapor Interface
-
Petersen, M. K.; Iyengar, S. S.; Day, T. J. F.; Voth, G. A. The Hydrated Proton at the Water Liquid/Vapor Interface J. Phys. Chem. B 2004, 108, 14804-14806
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 14804-14806
-
-
Petersen, M.K.1
Iyengar, S.S.2
Day, T.J.F.3
Voth, G.A.4
-
41
-
-
65249088579
-
Hydrated Excess Proton at Water-Hydrophobic Interface
-
Iuchi, S.; Chen, H.; Paesani, F.; Voth, G. A. Hydrated Excess Proton at Water-Hydrophobic Interface J. Phys. Chem. B 2009, 113, 4017-4030
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 4017-4030
-
-
Iuchi, S.1
Chen, H.2
Paesani, F.3
Voth, G.A.4
-
42
-
-
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
-
43
-
-
0026153859
-
Proton transport mechanism in concentrated aqueous solutions and solid hydrates of acids
-
Dippel, T.; Kreuer, K. D. Proton transport mechanism in concentrated aqueous solutions and solid hydrates of acids Solid State Ionics 1991, 46, 3-9 (Pubitemid 21696623)
-
(1991)
Solid State Ionics
, vol.46
, Issue.1-2
, pp. 3-9
-
-
Dippel, Th.1
Kreuer, K.D.2
-
44
-
-
67650093195
-
Unusual Hydrophobic Interactions in Acidic Aqueous Solutions
-
Chen, H.; Xu, J.; Voth, G. A. Unusual Hydrophobic Interactions in Acidic Aqueous Solutions J. Phys. Chem. B 2009, 113, 7291-7297
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 7291-7297
-
-
Chen, H.1
Xu, J.2
Voth, G.A.3
|