244
9 Applications: Aqueous Interfaces
50. Matsuzaki K, Nihonyanagi S, Yamaguchi S, Nagata T, Tahara T (2013) Vibrational sum
frequency generation by the quadrupolar mechanism at the nonpolar benzene/air interface. J
Phys Chem Lett 4:1654–1658
51. McGuire JA, Shen YR (2006) Ultrafast vibrational dynamics at water interfaces. Science
313:1945–1948
52. Medders GR, Paesani F (2016) Dissecting the molecular structure of the air/water interface
from quantum simulations of the sum-frequency generation spectrum. J Am Chem Soc
138:3912–3919
53. Miyamae T, Morita A, Ouchi Y (2008) First acid dissociation at an aqueous H 2 SO 4 interface
with sum frequency generation spectroscopy. Phys Chem Chem Phys 10:2010–2013
54. Mondal JA, Nihonyanagi S, Yamaguchi S, Tahara T (2012) Three distinct water structures at a
zwitterionic lipid/water interface revealed by heterodyne-detected vibrational sum frequency
generation. J Am Chem Soc 134:7842–7850
55. Moore FG, Richmond GL (2008) Integration or segregation: how do molecules behave at
oil/water interfaces? Acc Chem Res 41:739–748
56. Morita A (2006) Improved computation of sum frequency generation spectrum of water
surface. J Phys Chem B 110:3158–3163
57. Morita A, Hynes JT (2000) A theoretical analysis of the sum frequency generation spectrum
of the water surface. Chem Phys 258:371–390
58. Mucha M, Frigato T, Levering LM, Allen HC, Tobias DJ, Dang LX, Jungwirth P (2005)
Unified molecular picture of the surfaces of aqueous acid, base, and salt solutions. J Phys
Chem B 109:7617–7623
59. Nagata Y, Mukamel S (2010) Vibrational sum-frequency generation spectroscopy at the
water/lipid interface: molecular dynamics simulation study. J Am Chem Soc 132:6434–6442
60. Nagata Y, Hsieh C-S, Hasegawa T, Voll J, Backus EHG, Bonn M (2013) Water bending mode
at the water-vapor interface probed by sum-frequency generation spectroscopy: a combined
molecular dynamics simulation and experimental study. J Phys Chem Lett 4:1872–1877
61. Nagata Y, Ohto T, Backus EHG, Bonn M (2016) Molecular modeling of water interfaces:
from molecular spectroscopy to thermodynamics. J Phys Chem B 120:3785–3796
62. Nagata Y, Pool R, Backus EHG, Bonn M (2012) Nuclear quantum effects affect bond
orientation of water at the water-vapor interface. Phys Rev Lett 109:226101
63. Nelson DL, Cox MM (2013) Lehninger: principles of biochemistry, 6th edn. W. H. Freeman,
New York
64. Ni Y, Skinner JL (2015) IR and SFG vibrational spectroscopy of the water bend in the bulk
liquid and at the liquid-vapor interface, respectively. J Chem Phys 143:014502
65. Nihonyanagi S, Yamaguchi S, Tahara T (2009) Direct evidence for orientational flip-flop
of water molecules at charged interfaces: a heterodyne-detected vibrational sum frequency
generation study. J Chem Phys 130:204704
66. Nihonyanagi S, Ishiyama T, Lee T-K, Yamaguchi S, Bonn M, Morita A, Tahara T (2011)
Unified molecular view of air/water interface based on experimental and theoretical χ (2)
spectra of isotopically diluted water surface. J Am Chem Soc 133:16875–16880
67. Nihonyanagi S, Kusaka R, Inoue K, Adhikari A, Yamaguchi S, Tahara T (2015) Accurate
determination of complex χ (2) spectrum of the air/water interface. J Chem Phys 143:124707
68. Nojima Y, Suzuki Y, Takahashi M, Yamaguchi S (2017) Proton order toward the surface of
ice Ih revealed by heterodyne- detected sum frequency generation spectroscopy. J Phys Chem
Lett 8:5031–5034
69. Ohto T, Backus EHG, Hsieh CS, Sulpizi M, Bonn M, Nagata Y (2015) Lipid carbonyl groups
terminate the hydrogen-bond network of membrane-bound water. J Phys Chem Lett 6:4499–
4503
70. Onsager L, Samaras NNT (1934) The surface tension of Debye-Hückel electrolytes. J Chem
Phys 2:528–536
71. Otsuki Y, Sugimoto T, Ishiyama T, Morita A, Watanabe K, Matsumoto Y (2017) Unveiling
subsurface hydrogen-bond structure of hexagonal water ice. Phys Rev B 96:115405
9 Applications: Aqueous Interfaces
50. Matsuzaki K, Nihonyanagi S, Yamaguchi S, Nagata T, Tahara T (2013) Vibrational sum
frequency generation by the quadrupolar mechanism at the nonpolar benzene/air interface. J
Phys Chem Lett 4:1654–1658
51. McGuire JA, Shen YR (2006) Ultrafast vibrational dynamics at water interfaces. Science
313:1945–1948
52. Medders GR, Paesani F (2016) Dissecting the molecular structure of the air/water interface
from quantum simulations of the sum-frequency generation spectrum. J Am Chem Soc
138:3912–3919
53. Miyamae T, Morita A, Ouchi Y (2008) First acid dissociation at an aqueous H 2 SO 4 interface
with sum frequency generation spectroscopy. Phys Chem Chem Phys 10:2010–2013
54. Mondal JA, Nihonyanagi S, Yamaguchi S, Tahara T (2012) Three distinct water structures at a
zwitterionic lipid/water interface revealed by heterodyne-detected vibrational sum frequency
generation. J Am Chem Soc 134:7842–7850
55. Moore FG, Richmond GL (2008) Integration or segregation: how do molecules behave at
oil/water interfaces? Acc Chem Res 41:739–748
56. Morita A (2006) Improved computation of sum frequency generation spectrum of water
surface. J Phys Chem B 110:3158–3163
57. Morita A, Hynes JT (2000) A theoretical analysis of the sum frequency generation spectrum
of the water surface. Chem Phys 258:371–390
58. Mucha M, Frigato T, Levering LM, Allen HC, Tobias DJ, Dang LX, Jungwirth P (2005)
Unified molecular picture of the surfaces of aqueous acid, base, and salt solutions. J Phys
Chem B 109:7617–7623
59. Nagata Y, Mukamel S (2010) Vibrational sum-frequency generation spectroscopy at the
water/lipid interface: molecular dynamics simulation study. J Am Chem Soc 132:6434–6442
60. Nagata Y, Hsieh C-S, Hasegawa T, Voll J, Backus EHG, Bonn M (2013) Water bending mode
at the water-vapor interface probed by sum-frequency generation spectroscopy: a combined
molecular dynamics simulation and experimental study. J Phys Chem Lett 4:1872–1877
61. Nagata Y, Ohto T, Backus EHG, Bonn M (2016) Molecular modeling of water interfaces:
from molecular spectroscopy to thermodynamics. J Phys Chem B 120:3785–3796
62. Nagata Y, Pool R, Backus EHG, Bonn M (2012) Nuclear quantum effects affect bond
orientation of water at the water-vapor interface. Phys Rev Lett 109:226101
63. Nelson DL, Cox MM (2013) Lehninger: principles of biochemistry, 6th edn. W. H. Freeman,
New York
64. Ni Y, Skinner JL (2015) IR and SFG vibrational spectroscopy of the water bend in the bulk
liquid and at the liquid-vapor interface, respectively. J Chem Phys 143:014502
65. Nihonyanagi S, Yamaguchi S, Tahara T (2009) Direct evidence for orientational flip-flop
of water molecules at charged interfaces: a heterodyne-detected vibrational sum frequency
generation study. J Chem Phys 130:204704
66. Nihonyanagi S, Ishiyama T, Lee T-K, Yamaguchi S, Bonn M, Morita A, Tahara T (2011)
Unified molecular view of air/water interface based on experimental and theoretical χ (2)
spectra of isotopically diluted water surface. J Am Chem Soc 133:16875–16880
67. Nihonyanagi S, Kusaka R, Inoue K, Adhikari A, Yamaguchi S, Tahara T (2015) Accurate
determination of complex χ (2) spectrum of the air/water interface. J Chem Phys 143:124707
68. Nojima Y, Suzuki Y, Takahashi M, Yamaguchi S (2017) Proton order toward the surface of
ice Ih revealed by heterodyne- detected sum frequency generation spectroscopy. J Phys Chem
Lett 8:5031–5034
69. Ohto T, Backus EHG, Hsieh CS, Sulpizi M, Bonn M, Nagata Y (2015) Lipid carbonyl groups
terminate the hydrogen-bond network of membrane-bound water. J Phys Chem Lett 6:4499–
4503
70. Onsager L, Samaras NNT (1934) The surface tension of Debye-Hückel electrolytes. J Chem
Phys 2:528–536
71. Otsuki Y, Sugimoto T, Ishiyama T, Morita A, Watanabe K, Matsumoto Y (2017) Unveiling
subsurface hydrogen-bond structure of hexagonal water ice. Phys Rev B 96:115405