메뉴 건너뛰기




Volumn 45, Issue 1, 2012, Pages 101-109

The curious case of the hydrated proton

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84855962880     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar200140h     Document Type: Article
Times cited : (280)

References (44)
  • 1
    • 0002036605 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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
  • 33
    • 49649120885 scopus 로고    scopus 로고
    • 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
  • 35
    • 33846460399 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.