48
1 A Historical Review of the Structures of Water and Ice
97. S.E. Lappi, B. Smith, S. Franzen, Infrared spectra of H 16
2 O, H 18
2 O and D 2 O in the liquid phase
by single-pass attenuated total internal reflection spectroscopy. Spectrochim. Acta, Part A 60,
2611–2619 (2004)
98. A.A. Kornyshev, Double-layer in ionic liquids: paradigm change? J. Phys. Chem. B. 111,
5545–5557 (2007)
99. M.J. Gillan, D. Alfé, A. Michaelides, Perspective: how good is DFT for water? J. Chem. Phys.
144 (2016)
100. J.D. Eaves, J.J. Loparo, C.J. Fecko, S.T. Roberts, A. Tokmakoff, P.L. Geissler, Hydrogen
bonds in liquid water are broken only fleetingly. Proc. Nat. Sci. Acad. 102, 13019–13022
(2005)
101. C. Drechsel-Grau, D. Marx, Collective proton transfer in ordinary ice: local environments,
temperature dependence and deuteration effects. Phys. Chem. Chem. Phys. 19, 2623–2635
(2017)
102. R. Car, M. Parrinello, Unified approach for molecular dynamics and density-functional theory.
Phys. Rev. Lett. 55, 2471–2474 (1985)
103. I.F.W. Kuo, C.J. Mundy, M.J. McGrath, J.I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter,
B. Chen, M.L. Klein, F. Mohamed, M. Krack, M. Parrinello, Liquid water from first principles:
investigation of different sampling approaches. J. Phys. Chem. B. 108, 12990–12998 (2004)
104. K. Laasonen, M. Sprik, M. Parrinello, R. Car, “Ab initio” liquid water. J. Chem. Phys. 99,
9080–9089 (1993)
105. M.E. Tuckerman, D. Marx, M.L. Klein, M. Parrinello, On the quantum nature of the shared
proton in hydrogen bonds. Science 275, 817–820 (1997)
106. M.E. Tuckerman, D. Marx, M. Parrinello, The nature and transport mechanism of hydrated
hydroxide ions in aqueous solution. Nature 417, 925–929 (2002)
107. D. Asthagiri, L.R. Pratt, J.D. Kress, M.A. Gomez, Hydration and mobility of HO −
aq . PNAS
101, 7229–7233 (2004)
108. S. Yoo, X.C. Zeng, S.S. Xantheas, On the phase diagram of water with density functional
theory potentials: the melting temperature of ice IhIh with the Perdew-Burke-Ernzerhof and
Becke-Lee-Yang-Parr functionals. J. Chem. Phys. 130–4, 2211020 (2009)
109. W.C. Natzle, C.B. Moore, Recombination of hydrogen ion (H+) and hydroxide in pure liquid
water. J. Phys. Chem. 89, 2605–2612 (1985)
110. M. Eigen, L. De Maeyer, Untersuchungen über die Kinetik der Neutralisation. Z. Elektrochem.
59, 986–993 (1955)
111. S.W. Rick, A.D.J. Haymet, Dielectric constant and proton order and disorder in ice Ih: Monte
Carlo computer simulations. J. Chem. Phys. 118, 9291–9296 (2003)
112. J.L. Aragones, L.G. MacDowell, C. Vega, Dielectric constant of ices and water: a lesson about
water interactions. J. Phys. Chem. A. 115, 5745–5758 (2011)
113. M. Tuckerman, K. Laasonen, M. Sprik, M. Parrinello, Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water. J. Chem. Phys.
103, 150–161 (1995)
114. O. Markovitch, H. Chen, S. Izvekov, F. Paesani, G.A. Voth, N. Agmon, Special pair dance
and partner selection: elementary steps in proton transport in liquid water. J. Phys. Chem. B.
112, 9456–9466 (2008)
115. Z. Luz, S. Meiboom, The activation energies of proton transfer reactions in water. J. Am.
Chem. Soc. 86, 4768–4769 (1964)
116. A.A. Kornyshev, A.M. Kuznetsov, E. Spohr, J. Ulstrup, Kinetics of proton transport in water.
J. Phys. Chem. B. 107, 3351–3366 (2003)
117. C. Liang, T.L.C. Jansen, Proton transport in a binary biomimetic solution revealed by molecular dynamics simulation. J. Chem. Phys. 135, 114502–8 (2011)
118. A. A. Volkov, V.G. Artemov, A.A. Volkov Jr., N.N. Sysoev, Possible mechanism of molecular
motion in liquid water from dielectric spectroscopy data. J. Mol. Liq. 248, 564–568 (2017)
119. O. Markovitch, N. Agmon, Reversible geminate recombination of hydrogen-bonded water
molecule pair. J. Chem. Phys. 129, 084505–13 (2008)
1 A Historical Review of the Structures of Water and Ice
97. S.E. Lappi, B. Smith, S. Franzen, Infrared spectra of H 16
2 O, H 18
2 O and D 2 O in the liquid phase
by single-pass attenuated total internal reflection spectroscopy. Spectrochim. Acta, Part A 60,
2611–2619 (2004)
98. A.A. Kornyshev, Double-layer in ionic liquids: paradigm change? J. Phys. Chem. B. 111,
5545–5557 (2007)
99. M.J. Gillan, D. Alfé, A. Michaelides, Perspective: how good is DFT for water? J. Chem. Phys.
144 (2016)
100. J.D. Eaves, J.J. Loparo, C.J. Fecko, S.T. Roberts, A. Tokmakoff, P.L. Geissler, Hydrogen
bonds in liquid water are broken only fleetingly. Proc. Nat. Sci. Acad. 102, 13019–13022
(2005)
101. C. Drechsel-Grau, D. Marx, Collective proton transfer in ordinary ice: local environments,
temperature dependence and deuteration effects. Phys. Chem. Chem. Phys. 19, 2623–2635
(2017)
102. R. Car, M. Parrinello, Unified approach for molecular dynamics and density-functional theory.
Phys. Rev. Lett. 55, 2471–2474 (1985)
103. I.F.W. Kuo, C.J. Mundy, M.J. McGrath, J.I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter,
B. Chen, M.L. Klein, F. Mohamed, M. Krack, M. Parrinello, Liquid water from first principles:
investigation of different sampling approaches. J. Phys. Chem. B. 108, 12990–12998 (2004)
104. K. Laasonen, M. Sprik, M. Parrinello, R. Car, “Ab initio” liquid water. J. Chem. Phys. 99,
9080–9089 (1993)
105. M.E. Tuckerman, D. Marx, M.L. Klein, M. Parrinello, On the quantum nature of the shared
proton in hydrogen bonds. Science 275, 817–820 (1997)
106. M.E. Tuckerman, D. Marx, M. Parrinello, The nature and transport mechanism of hydrated
hydroxide ions in aqueous solution. Nature 417, 925–929 (2002)
107. D. Asthagiri, L.R. Pratt, J.D. Kress, M.A. Gomez, Hydration and mobility of HO −
aq . PNAS
101, 7229–7233 (2004)
108. S. Yoo, X.C. Zeng, S.S. Xantheas, On the phase diagram of water with density functional
theory potentials: the melting temperature of ice IhIh with the Perdew-Burke-Ernzerhof and
Becke-Lee-Yang-Parr functionals. J. Chem. Phys. 130–4, 2211020 (2009)
109. W.C. Natzle, C.B. Moore, Recombination of hydrogen ion (H+) and hydroxide in pure liquid
water. J. Phys. Chem. 89, 2605–2612 (1985)
110. M. Eigen, L. De Maeyer, Untersuchungen über die Kinetik der Neutralisation. Z. Elektrochem.
59, 986–993 (1955)
111. S.W. Rick, A.D.J. Haymet, Dielectric constant and proton order and disorder in ice Ih: Monte
Carlo computer simulations. J. Chem. Phys. 118, 9291–9296 (2003)
112. J.L. Aragones, L.G. MacDowell, C. Vega, Dielectric constant of ices and water: a lesson about
water interactions. J. Phys. Chem. A. 115, 5745–5758 (2011)
113. M. Tuckerman, K. Laasonen, M. Sprik, M. Parrinello, Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water. J. Chem. Phys.
103, 150–161 (1995)
114. O. Markovitch, H. Chen, S. Izvekov, F. Paesani, G.A. Voth, N. Agmon, Special pair dance
and partner selection: elementary steps in proton transport in liquid water. J. Phys. Chem. B.
112, 9456–9466 (2008)
115. Z. Luz, S. Meiboom, The activation energies of proton transfer reactions in water. J. Am.
Chem. Soc. 86, 4768–4769 (1964)
116. A.A. Kornyshev, A.M. Kuznetsov, E. Spohr, J. Ulstrup, Kinetics of proton transport in water.
J. Phys. Chem. B. 107, 3351–3366 (2003)
117. C. Liang, T.L.C. Jansen, Proton transport in a binary biomimetic solution revealed by molecular dynamics simulation. J. Chem. Phys. 135, 114502–8 (2011)
118. A. A. Volkov, V.G. Artemov, A.A. Volkov Jr., N.N. Sysoev, Possible mechanism of molecular
motion in liquid water from dielectric spectroscopy data. J. Mol. Liq. 248, 564–568 (2017)
119. O. Markovitch, N. Agmon, Reversible geminate recombination of hydrogen-bonded water
molecule pair. J. Chem. Phys. 129, 084505–13 (2008)