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Chem. Phys. 134, 211101–4 (2011)
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processes. Angew. Chem. Int. Ed. Engl. 3, 1–19 (1964)
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Oxford, 1969)
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protons in the infrared spectrum of liquid water. Sci. Rep. 10, 11320–9 (2020)
11. Ya. Frenkel, Kinetic Theory of Liquids (Clarendon Press, Oxford, 1946)
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structural order and mass density of molecules packing in water and ice. Sci. Rep. 3, 3005–5
(2013)
13. J.D. Bernal, R.H. Fowler, A theory of water and ionic solution, with particular reference to
hydrogen and hydroxyl ions. J. Chem. Phys. 1, 515–548 (1933)
14. T. Hama, H. Ueta, A. Kouchi, N. Watanabe, Quantum tunneling observed without its characteristic large kinetic isotope effects. PNAS 112, 7438–7443 (2015)
15. L.I. Krishtalik, The mechanism of the proton transfer: an outline. Biochim. Biophys. Acta
1458, 6–27 (2000)
16. M. Ceriotti, J. Cuny, M. Parrinello, D.E. Manolopoulos, Nuclear quantum effects and hydrogen
bond fluctuations in water. PNAS 110, 15591–15596 (2013)
17. H.J. Bakker, H.-K. Nienhuys, Delocalization of protons in liquid water. Science 297, 587–590
(2002)
18. H.J. Bakker, J.L. Skinner, Vibrational spectroscopy as a probe of structure and dynamics in
liquid water. Chem. Rev. 110, 1498–1517 (2010)
19. W.B. Carpenter, J.A. Fournier, N.H.C. Lewis, A. Tokmakoff, Picosecond proton transfer kinetics in water revealed with ultrafast IR spectroscopy. J. Phys. Chem. B 122, 2792–2802 (2018)
20. A. Hassanali, F. Giberti, J. Cuny, T.D. Kühne, M. Parrinello, Proton transfer through the water
gossamer. PNAS 110, 13723–13728 (2013)
21. J.M. Headrick, E.G. Diken, R.S. Walters, N.I. Hammer, R.A. Christie, J. Cui, E.M. Myshakin,
M.A. Duncan, M.A. Johnson, K.D. Jordan, Spectral signatures of hydrated proton vibrations
in water clusters. Science 308, 1765–1769 (2005)
22. F. Dahms, B.P. Fingerhut, E.T.J. Nibbering, E. Pines, T. Elsaesser, Large-amplitude transfer
motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy. Science 357,
491–495 (2017)
23. V.G. Artemov, A. Ryzhov, E. Carlsen, P. Kapralov, H. Ouerdane, Nonrotational mechanism of
polarization in alcohols. J. Phys. Chem. B 124, 11022–11029 (2020)
24. K.S. Singwi, A. Sjölander, Diffusive motions in water and cold neutron scattering. Phys. Rev.
119, 863 (1960)
25. W.K. Röntgen, Ueber die constitution des flüssigen wassers. Ann. Phys. 45, 91–97 (1892)
26. A.K. Soper, M.A. Ricci, Structures of high-density and low-density water. Phys. Rev. Lett. 84,
2881–2884 (2000)
27. K. Amann-Winkel, M.-C. Bellissent-Funel, L.E. Bove, T. Loerting, A. Nilsson, A. Paciaroni,
D. Schlesinger, L. Skinner, X-ray and neutron scattering of water. Chem. Rev. 116, 7570–7589
(2016)
167
3. A. Nilsson, H. Ogasawara, M. Cavalleri, D. Nordlund, M. Nyberg, Ph Wernet, L.G.M. Pettersson, The hydrogen bond in ice probed by soft x-ray spectroscopy and density functional
theory. J. Chem. Phys. 122, 154505–9 (2005)
4. P. Atkins, J. de Paula, Physical Chemistry, 9th edn. (W. H. Freeman and Company, New York,
2010)
5. W.L. Jorgensen, J.D. Madura, Temperature and size dependence for Monte Carlo simulations
of TIP4P water. Mol. Phys. 56, 1381–1392 (1985)
6. P. Needham, Hydrogen bonding: homing in on a tricky chemical concept. Stud. Hist. Philos.
Sci. 44, 51–65 (2013)
7. B.E. Rocher-Casterline, L.C. Ch’ng, A.K. Mollner, H. Reisler, Communication: determination
of the bond dissociation energy (D0) of the water dimer, (H 2 O) 2 , by velocity map imaging. J.
Chem. Phys. 134, 211101–4 (2011)
8. M. Eigen, Proton transfer, acid-base catalysis, and enzymatic hydrolysis. Part I: elementary
processes. Angew. Chem. Int. Ed. Engl. 3, 1–19 (1964)
9. D. Eisenberg, W. Kauzmann, The Structure and Properties of Water (Oxford University Press,
Oxford, 1969)
10. V.G. Artemov, E. Uykur, S. Roh, A.V. Pronin, H. Ouerdane, M. Dressel, Revealing excess
protons in the infrared spectrum of liquid water. Sci. Rep. 10, 11320–9 (2020)
11. Ya. Frenkel, Kinetic Theory of Liquids (Clarendon Press, Oxford, 1946)
12. Y. Huang, X. Zhang, Z. Ma, W. Li, Y. Zhou, J. Zhou, W. Zheng, C.Q. Sun, Size, separation,
structural order and mass density of molecules packing in water and ice. Sci. Rep. 3, 3005–5
(2013)
13. J.D. Bernal, R.H. Fowler, A theory of water and ionic solution, with particular reference to
hydrogen and hydroxyl ions. J. Chem. Phys. 1, 515–548 (1933)
14. T. Hama, H. Ueta, A. Kouchi, N. Watanabe, Quantum tunneling observed without its characteristic large kinetic isotope effects. PNAS 112, 7438–7443 (2015)
15. L.I. Krishtalik, The mechanism of the proton transfer: an outline. Biochim. Biophys. Acta
1458, 6–27 (2000)
16. M. Ceriotti, J. Cuny, M. Parrinello, D.E. Manolopoulos, Nuclear quantum effects and hydrogen
bond fluctuations in water. PNAS 110, 15591–15596 (2013)
17. H.J. Bakker, H.-K. Nienhuys, Delocalization of protons in liquid water. Science 297, 587–590
(2002)
18. H.J. Bakker, J.L. Skinner, Vibrational spectroscopy as a probe of structure and dynamics in
liquid water. Chem. Rev. 110, 1498–1517 (2010)
19. W.B. Carpenter, J.A. Fournier, N.H.C. Lewis, A. Tokmakoff, Picosecond proton transfer kinetics in water revealed with ultrafast IR spectroscopy. J. Phys. Chem. B 122, 2792–2802 (2018)
20. A. Hassanali, F. Giberti, J. Cuny, T.D. Kühne, M. Parrinello, Proton transfer through the water
gossamer. PNAS 110, 13723–13728 (2013)
21. J.M. Headrick, E.G. Diken, R.S. Walters, N.I. Hammer, R.A. Christie, J. Cui, E.M. Myshakin,
M.A. Duncan, M.A. Johnson, K.D. Jordan, Spectral signatures of hydrated proton vibrations
in water clusters. Science 308, 1765–1769 (2005)
22. F. Dahms, B.P. Fingerhut, E.T.J. Nibbering, E. Pines, T. Elsaesser, Large-amplitude transfer
motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy. Science 357,
491–495 (2017)
23. V.G. Artemov, A. Ryzhov, E. Carlsen, P. Kapralov, H. Ouerdane, Nonrotational mechanism of
polarization in alcohols. J. Phys. Chem. B 124, 11022–11029 (2020)
24. K.S. Singwi, A. Sjölander, Diffusive motions in water and cold neutron scattering. Phys. Rev.
119, 863 (1960)
25. W.K. Röntgen, Ueber die constitution des flüssigen wassers. Ann. Phys. 45, 91–97 (1892)
26. A.K. Soper, M.A. Ricci, Structures of high-density and low-density water. Phys. Rev. Lett. 84,
2881–2884 (2000)
27. K. Amann-Winkel, M.-C. Bellissent-Funel, L.E. Bove, T. Loerting, A. Nilsson, A. Paciaroni,
D. Schlesinger, L. Skinner, X-ray and neutron scattering of water. Chem. Rev. 116, 7570–7589
(2016)