-
1
-
-
0036667303
-
Molecular bonding and interactions at aqueous surfaces as probed by vibrational sum frequency spectroscopy
-
G. L. Richmond, "Molecular bonding and interactions at aqueous surfaces as probed by vibrational sum frequency spectroscopy," Chem. Rev. 102, 2693 (2002). 10.1021/cr0006876
-
(2002)
Chem. Rev.
, vol.102
, pp. 2693
-
-
Richmond, G.L.1
-
2
-
-
77949638476
-
Vibrational spectroscopy as a probe of structure and dynamics in liquid water
-
H. Bakker and J. L. Skinner, "Vibrational spectroscopy as a probe of structure and dynamics in liquid water," Chem. Rev. 110, 1498 (2010). 10.1021/cr9001879
-
(2010)
Chem. Rev.
, vol.110
, pp. 1498
-
-
Bakker, H.1
Skinner, J.L.2
-
3
-
-
84855963978
-
Water: A responsive small molecule
-
M. J. Shultz, T. H. Vu, B. Meyer, and P. Bisson, "Water: A responsive small molecule," Acc. Chem. Res. 45, 15-22 (2012). 10.1021/ar200064z
-
(2012)
Acc. Chem. Res.
, vol.45
, pp. 15-22
-
-
Shultz, M.J.1
Vu, T.H.2
Meyer, B.3
Bisson, P.4
-
5
-
-
84978379757
-
Vibrational spectroscopy and dynamics of water
-
F. Perakis, L. De Marco, A. Shalit, F. Tang, Z. R. Kann, T. D. Kühne, R. Torre, M. Bonn, and Y. Nagata, "Vibrational spectroscopy and dynamics of water," Chem. Rev. 116, 7590-7607 (2016). 10.1021/acs.chemrev.5b00640
-
(2016)
Chem. Rev.
, vol.116
, pp. 7590-7607
-
-
Perakis, F.1
De Marco, L.2
Shalit, A.3
Tang, F.4
Kann, Z.R.5
Kühne, T.D.6
Torre, R.7
Bonn, M.8
Nagata, Y.9
-
6
-
-
0001535331
-
A detailed assignment of the O-H stretching bands of ice i
-
E. Whalley, "A detailed assignment of the O-H stretching bands of ice I," Can. J. Chem. 55, 3429 (1977). 10.1139/v77-481
-
(1977)
Can. J. Chem.
, vol.55
, pp. 3429
-
-
Whalley, E.1
-
7
-
-
84887800366
-
Water vibrations have strongly mixed intra- and intermolecular character
-
K. Ramasesha, L. D. Marco, A. Mandal, and A. Tokmakoff, "Water vibrations have strongly mixed intra- and intermolecular character," Nat. Chem. 5, 935 (2013). 10.1038/nchem.1757
-
(2013)
Nat. Chem.
, vol.5
, pp. 935
-
-
Ramasesha, K.1
Marco, L.D.2
Mandal, A.3
Tokmakoff, A.4
-
8
-
-
38649099685
-
2O
-
2O," Proc. Natl. Acad. Sci. U. S. A. 105, 437 (2008). 10.1073/pnas.0705792105
-
(2008)
Proc. Natl. Acad. Sci. U. S. A.
, vol.105
, pp. 437
-
-
Kraemer, D.1
Cowan, M.L.2
Paarmann, A.3
Huse, N.4
Nibbering, E.T.J.5
Elsaesser, T.6
Miller, R.J.D.7
-
9
-
-
84941908746
-
Strong frequency dependence of vibrational relaxation in bulk and surface water reveals sub-picosecond structural heterogeneity
-
S. T. van der Post, C.-S. Hsieh, M. Okuno, Y. Nagata, H. J. Bakker, M. Bonn, and J. Hunger, "Strong frequency dependence of vibrational relaxation in bulk and surface water reveals sub-picosecond structural heterogeneity," Nat. Commun. 6, 8384 (2015). 10.1038/ncomms9384
-
(2015)
Nat. Commun.
, vol.6
, pp. 8384
-
-
Van Der Post, S.T.1
Hsieh, C.-S.2
Okuno, M.3
Nagata, Y.4
Bakker, H.J.5
Bonn, M.6
Hunger, J.7
-
10
-
-
84937711908
-
Ultrafast vibrational dynamics of water disentangled by reverse nonequilibrium ab initio molecular dynamics simulations
-
Y. Nagata, S. Yoshimune, C.-S. Hsieh, J. Hunger, and M. Bonn, "Ultrafast vibrational dynamics of water disentangled by reverse nonequilibrium ab initio molecular dynamics simulations," Phys. Rev. X 5, 021002 (2015). 10.1103/physrevx.5.021002
-
(2015)
Phys. Rev. X
, vol.5
-
-
Nagata, Y.1
Yoshimune, S.2
Hsieh, C.-S.3
Hunger, J.4
Bonn, M.5
-
11
-
-
84985019760
-
Anharmonic exciton dynamics and energy dissipation in liquid water from two-dimensional infrared spectroscopy
-
L. De Marco, J. A. Fournier, M. Thämer, W. Carpenter, and A. Tokmakoff, "Anharmonic exciton dynamics and energy dissipation in liquid water from two-dimensional infrared spectroscopy," J. Chem. Phys. 145, 094501 (2016). 10.1063/1.4961752
-
(2016)
J. Chem. Phys.
, vol.145
-
-
De Marco, L.1
Fournier, J.A.2
Thämer, M.3
Carpenter, W.4
Tokmakoff, A.5
-
12
-
-
1442312858
-
Water dynamics: Vibrational echo correlation spectroscopy and comparison to molecular dynamics simulations
-
J. B. Asbury, T. Steinel, C. Stromberg, S. A. Corcelli, C. P. Lawrence, J. L. Skinner, and M. D. Fayer, "Water dynamics: Vibrational echo correlation spectroscopy and comparison to molecular dynamics simulations," J. Phys. Chem. A 108, 1107 (2004). 10.1021/jp036266k
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 1107
-
-
Asbury, J.B.1
Steinel, T.2
Stromberg, C.3
Corcelli, S.A.4
Lawrence, C.P.5
Skinner, J.L.6
Fayer, M.D.7
-
13
-
-
0141674759
-
Vibrational substructure in the OH stretching band of water
-
Z. Wang, A. Pakoulev, Y. Pang, and D. D. Dlott, "Vibrational substructure in the OH stretching band of water," Chem. Phys. Lett. 378, 281 (2003). 10.1016/s0009-2614(03)01267-3
-
(2003)
Chem. Phys. Lett.
, vol.378
, pp. 281
-
-
Wang, Z.1
Pakoulev, A.2
Pang, Y.3
Dlott, D.D.4
-
14
-
-
0037123078
-
Subpicosecond spectroscopy of liquid water in the infrared: Effect of deuteration on the structural and vibrational dynamics
-
R. Laenen, K. Simeonidis, and A. Laubereau, "Subpicosecond spectroscopy of liquid water in the infrared: Effect of deuteration on the structural and vibrational dynamics," J. Phys. Chem. B 106, 408 (2002). 10.1021/jp011047p
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 408
-
-
Laenen, R.1
Simeonidis, K.2
Laubereau, A.3
-
15
-
-
0000695861
-
2O solutions
-
2O solutions," Chem. Phys. Lett. 341, 535 (2001). 10.1016/s0009-2614(01)00524-3
-
(2001)
Chem. Phys. Lett.
, vol.341
, pp. 535
-
-
Gallot, G.1
Lascoux, N.2
Gale, G.M.3
Leicknam, J.-C.4
Bratos, S.5
Pommeret, S.6
-
16
-
-
39249084545
-
Ultrafast vibrational dephasing of liquid water
-
J. Stenger, D. Madsen, P. Hamm, E. T. J. Nibbering, and T. Elsaesser, "Ultrafast vibrational dephasing of liquid water," Phys. Rev. Lett. 87, 027401 (2001). 10.1103/physrevlett.87.027401
-
(2001)
Phys. Rev. Lett.
, vol.87
-
-
Stenger, J.1
Madsen, D.2
Hamm, P.3
Nibbering, E.T.J.4
Elsaesser, T.5
-
17
-
-
0141432008
-
Ultrafast hydrogen-bond dynamics in the infrared spectroscopy of water
-
C. J. Fecko, J. D. Eaves, J. J. Loparo, A. Tokmakoff, and P. L. Geissler, "Ultrafast hydrogen-bond dynamics in the infrared spectroscopy of water," Science 301, 1698 (2003). 10.1126/science.1087251
-
(2003)
Science
, vol.301
, pp. 1698
-
-
Fecko, C.J.1
Eaves, J.D.2
Loparo, J.J.3
Tokmakoff, A.4
Geissler, P.L.5
-
18
-
-
0001353468
-
Femtosecond dynamics of hydrogen bonds in liquid water: A real time study
-
G. M. Gale, G. Gallot, F. Hache, N. Lascoux, S. Bratos, and J.-C. Leicknam, "Femtosecond dynamics of hydrogen bonds in liquid water: A real time study," Phys. Rev. Lett. 82, 1068 (1999). 10.1103/physrevlett.82.1068
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 1068
-
-
Gale, G.M.1
Gallot, G.2
Hache, F.3
Lascoux, N.4
Bratos, S.5
Leicknam, J.-C.6
-
19
-
-
0037436964
-
Vibrational relaxation and spectral evolution following ultrafast OH stretch excitation in water
-
A. Pakoulev, Z. Wang, and D. D. Dlott, "Vibrational relaxation and spectral evolution following ultrafast OH stretch excitation in water," Chem. Phys. Lett. 371, 594 (2003). 10.1016/s0009-2614(03)00314-2
-
(2003)
Chem. Phys. Lett.
, vol.371
, pp. 594
-
-
Pakoulev, A.1
Wang, Z.2
Dlott, D.D.3
-
20
-
-
0033653848
-
Ultrafast infrared-Raman studies of vibrational energy redistribution in polyatomic liquids
-
J. C. Deàk, L. K. Iwaki, S. T. Rhea, and D. D. Dlott, "Ultrafast infrared-Raman studies of vibrational energy redistribution in polyatomic liquids," J. Raman Spectrosc. 31, 263 (2000). 10.1002/(sici)1097-4555(200004)31:4<263::aid-jrs538>3.0.co;2-q
-
(2000)
J. Raman Spectrosc.
, vol.31
, pp. 263
-
-
Deàk, J.C.1
Iwaki, L.K.2
Rhea, S.T.3
Dlott, D.D.4
-
21
-
-
0030696821
-
Femtosecond mid-IR pump-probe spectroscopy of liquid water: Evidence for a two-component structure
-
S. Woutersen, U. Emmerichs, and H. J. Bakker, "Femtosecond mid-IR pump-probe spectroscopy of liquid water: Evidence for a two-component structure," Science 278, 658 (1997). 10.1126/science.278.5338.658
-
(1997)
Science
, vol.278
, pp. 658
-
-
Woutersen, S.1
Emmerichs, U.2
Bakker, H.J.3
-
23
-
-
0003083434
-
Interoscillator coupling effects on the OH stretching band of water
-
D. E. Hare and C. M. Sorensen, "Interoscillator coupling effects on the OH stretching band of water," J. Chem. Phys. 96, 13 (1992). 10.1063/1.462852
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 13
-
-
Hare, D.E.1
Sorensen, C.M.2
-
24
-
-
0030603943
-
Vibration-rotation levels of water beyond the Born-Oppenheimer approximation
-
N. F. Zobov, O. L. Polyansky, C. R. Le Sueur, and J. Tennyson, "Vibration-rotation levels of water beyond the Born-Oppenheimer approximation," Chem. Phys. Lett. 260, 381-387 (1996). 10.1016/0009-2614(96)00872-x
-
(1996)
Chem. Phys. Lett.
, vol.260
, pp. 381-387
-
-
Zobov, N.F.1
Polyansky, O.L.2
Le Sueur, C.R.3
Tennyson, J.4
-
25
-
-
77954173282
-
Vibrational line shapes and spectral diffusion in liquid water
-
J. L. Skinner, B. M. Auer, and Y.-S. Lin, "Vibrational line shapes and spectral diffusion in liquid water," Adv. Chem. Phys. 142, 59 (2009). 10.1002/9780470475935.ch2
-
(2009)
Adv. Chem. Phys.
, vol.142
, pp. 59
-
-
Skinner, J.L.1
Auer, B.M.2
Lin, Y.-S.3
-
27
-
-
18844439140
-
Signatures of the hydrogen bonding in the infrared bands of water
-
J. B. Brubach, A. Mermet, A. Filabozzi, A. Gerschel, and R. Roy, "Signatures of the hydrogen bonding in the infrared bands of water," J. Chem. Phys. 122, 184509 (2005). 10.1063/1.1894929
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Brubach, J.B.1
Mermet, A.2
Filabozzi, A.3
Gerschel, A.4
Roy, R.5
-
29
-
-
33947090480
-
Raman spectra and an assignment of the vibrational stretching region of water
-
W. F. Murphy and H. J. Bernstein, "Raman spectra and an assignment of the vibrational stretching region of water," J. Phys. Chem. 76, 1147 (1972). 10.1021/j100652a010
-
(1972)
J. Phys. Chem.
, vol.76
, pp. 1147
-
-
Murphy, W.F.1
Bernstein, H.J.2
-
30
-
-
0001092856
-
Spectroscopic evidence for spatial correlations of hydrogen bonds in liquid water
-
J. L. Green, A. R. Lacey, and M. G. Sceats, "Spectroscopic evidence for spatial correlations of hydrogen bonds in liquid water," J. Phys. Chem. 90, 3958 (1986). 10.1021/j100408a027
-
(1986)
J. Phys. Chem.
, vol.90
, pp. 3958
-
-
Green, J.L.1
Lacey, A.R.2
Sceats, M.G.3
-
31
-
-
36749106965
-
Raman scattering and structure of normal and supercooled water
-
G. D'Arrigo, G. Maisano, F. Mallamace, P. Migliardo, and F. Wanderlingh, "Raman scattering and structure of normal and supercooled water," J. Chem. Phys. 75, 4264 (1981). 10.1063/1.442629
-
(1981)
J. Chem. Phys.
, vol.75
, pp. 4264
-
-
D'Arrigo, G.1
Maisano, G.2
Mallamace, F.3
Migliardo, P.4
Wanderlingh, F.5
-
32
-
-
0000124533
-
Raman spectral studies of the effects of temperature on water structure
-
G. E. Walrafen, "Raman spectral studies of the effects of temperature on water structure," J. Chem. Phys. 47, 114 (1967). 10.1063/1.1711834
-
(1967)
J. Chem. Phys.
, vol.47
, pp. 114
-
-
Walrafen, G.E.1
-
33
-
-
0031997159
-
Measurement of the Raman spectrum of liquid water
-
D. M. Carey and G. M. Korenowski, "Measurement of the Raman spectrum of liquid water," J. Chem. Phys. 108, 2669 (1998). 10.1063/1.475659
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 2669
-
-
Carey, D.M.1
Korenowski, G.M.2
-
34
-
-
33645897166
-
Raman spectra and structure of water from -10 to 90°
-
J. R. Scherer, M. K. Go, and S. Kint, "Raman spectra and structure of water from -10 to 90°," J. Phys. Chem. 78, 1304 (1974). 10.1021/j100606a013
-
(1974)
J. Phys. Chem.
, vol.78
, pp. 1304
-
-
Scherer, J.R.1
Go, M.K.2
Kint, S.3
-
35
-
-
36549103625
-
Temperature dependence of the low and high frequency Raman scattering from liquid water
-
G. E. Walrafen, M. R. Fischer, M. S. Hokmabadi, and W. H. Yang, "Temperature dependence of the low and high frequency Raman scattering from liquid water," J. Chem. Phys. 85, 6970 (1986). 10.1063/1.451384
-
(1986)
J. Chem. Phys.
, vol.85
, pp. 6970
-
-
Walrafen, G.E.1
Fischer, M.R.2
Hokmabadi, M.S.3
Yang, W.H.4
-
38
-
-
27744553101
-
Electric field fluctuations drive vibrational dephasing in water
-
J. D. Eaves, A. Tokmakoff, and P. L. Geissler, "Electric field fluctuations drive vibrational dephasing in water," J. Phys. Chem. A 109, 9424 (2005). 10.1021/jp051364m
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 9424
-
-
Eaves, J.D.1
Tokmakoff, A.2
Geissler, P.L.3
-
39
-
-
0002879903
-
The frequency of the H-O-H bending fundamental in solids and liquids
-
M. Falk, "The frequency of the H-O-H bending fundamental in solids and liquids," Spectrochim. Acta, Part A 40, 43 (1984). 10.1016/0584-8539(84)80027-6
-
(1984)
Spectrochim. Acta, Part A
, vol.40
, pp. 43
-
-
Falk, M.1
-
41
-
-
0003052987
-
Far-infrared spectrum of liquid water
-
D. A. Draegert, N. W. B. Stone, B. Curnutte, and D. Williams, "Far-infrared spectrum of liquid water," J. Opt. Soc. Am. 56, 64 (1966). 10.1364/josa.56.000064
-
(1966)
J. Opt. Soc. Am.
, vol.56
, pp. 64
-
-
Draegert, D.A.1
Stone, N.W.B.2
Curnutte, B.3
Williams, D.4
-
42
-
-
0001757162
-
Raman-study of the bending band of water
-
M. Pavlovic, G. Baranovic, and D. Lovrekovic, "Raman-study of the bending band of water," Spectrochim. Acta, Part A 47, 897 (1991). 10.1016/0584-8539(91)80277-p
-
(1991)
Spectrochim. Acta, Part A
, vol.47
, pp. 897
-
-
Pavlovic, M.1
Baranovic, G.2
Lovrekovic, D.3
-
43
-
-
85028547257
-
Delocalization and stretch-bend mixing of the HOH bend in liquid water
-
W. B. Carpenter, J. A. Fournier, R. Biswas, G. A. Voth, and A. Tokmakoff, "Delocalization and stretch-bend mixing of the HOH bend in liquid water," J. Chem. Phys. 147, 084503 (2017). 10.1063/1.4987153
-
(2017)
J. Chem. Phys.
, vol.147
-
-
Carpenter, W.B.1
Fournier, J.A.2
Biswas, R.3
Voth, G.A.4
Tokmakoff, A.5
-
44
-
-
84936880502
-
IR and SFG vibrational spectroscopy of the water bend in the bulk liquid and at the liquid-vapor interface, respectively
-
Y. Ni and J. L. Skinner, "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 (2015). 10.1063/1.4923462
-
(2015)
J. Chem. Phys.
, vol.143
-
-
Ni, Y.1
Skinner, J.L.2
-
47
-
-
33645851966
-
Vibrational relaxation of pure liquid water
-
J. Lindner, P. Vöhringer, M. S. Pshenichnikov, D. Cringus, D. A. Wiersma, and M. Mostovoy, "Vibrational relaxation of pure liquid water," Chem. Phys. Lett. 421, 329 (2006). 10.1016/j.cplett.2006.01.081
-
(2006)
Chem. Phys. Lett.
, vol.421
, pp. 329
-
-
Lindner, J.1
Vöhringer, P.2
Pshenichnikov, M.S.3
Cringus, D.4
Wiersma, D.A.5
Mostovoy, M.6
-
50
-
-
67049160622
-
Ultrafast energy transfer from the intramolecular bending vibration to librations in liquid water
-
F. Ingrosso, R. Rey, T. Elsaesser, and J. T. Hynes, "Ultrafast energy transfer from the intramolecular bending vibration to librations in liquid water," J. Phys. Chem. A 113, 6657 (2009). 10.1021/jp9022713
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 6657
-
-
Ingrosso, F.1
Rey, R.2
Elsaesser, T.3
Hynes, J.T.4
-
51
-
-
84905722942
-
2O bend fundamental in liquid water and the subsequent distortion of the hydrogen bond network
-
2O bend fundamental in liquid water and the subsequent distortion of the hydrogen bond network," J. Phys. Chem. B 118, 9427 (2014). 10.1021/jp5058447
-
(2014)
J. Phys. Chem. B
, vol.118
, pp. 9427
-
-
Miguel, B.1
Zuniga, J.2
Requena, A.3
Bastida, A.4
-
52
-
-
33847634847
-
Ultrafast vibrational energy transfer between surface and bulk water at the air-water interface
-
M. Smits, A. Ghosh, M. Sterrer, M. Müller, and M. Bonn, "Ultrafast vibrational energy transfer between surface and bulk water at the air-water interface," Phys. Rev. Lett. 98, 098302 (2007). 10.1103/physrevlett.98.098302
-
(2007)
Phys. Rev. Lett.
, vol.98
-
-
Smits, M.1
Ghosh, A.2
Sterrer, M.3
Müller, M.4
Bonn, M.5
-
53
-
-
84861896180
-
Tracking energy transfer from excited to accepting modes: Application to water bend vibrational relaxation
-
R. Rey and J. T. Hynes, "Tracking energy transfer from excited to accepting modes: Application to water bend vibrational relaxation," Phys. Chem. Chem. Phys. 14, 6332 (2012). 10.1039/c2cp23555b
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 6332
-
-
Rey, R.1
Hynes, J.T.2
-
55
-
-
0042767688
-
2O. VI. Intramolecular and intermolecular vibrational energy flow
-
2O. VI. Intramolecular and intermolecular vibrational energy flow," J. Chem. Phys. 119, 1623 (2003). 10.1063/1.1582173
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 1623
-
-
Lawrence, C.P.1
Skinner, J.L.2
-
56
-
-
84873653409
-
Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice
-
S. Imoto, S. S. Xantheas, and S. Saito, "Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice," J. Chem. Phys. 138, 054506 (2013). 10.1063/1.4789951
-
(2013)
J. Chem. Phys.
, vol.138
-
-
Imoto, S.1
Xantheas, S.S.2
Saito, S.3
-
57
-
-
8844276267
-
Infrared spectra of water. I. Effect of temperature and of H/D isotopic dilution
-
Y. Maréchal, "Infrared spectra of water. I. Effect of temperature and of H/D isotopic dilution," J. Chem. Phys. 95, 5565-5573 (1991). 10.1063/1.461630
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 5565-5573
-
-
Maréchal, Y.1
-
58
-
-
33751123902
-
Über den Ramaneffekt des kohlendioxyds
-
E. Fermi, "Über den Ramaneffekt des kohlendioxyds," Z. Phys. 71, 250-259 (1931). 10.1007/bf01341712
-
(1931)
Z. Phys.
, vol.71
, pp. 250-259
-
-
Fermi, E.1
-
59
-
-
0542452419
-
Raman effect in gases
-
F. Rasetti, "Raman effect in gases," Nature 123, 205 (1929). 10.1038/123205a0
-
(1929)
Nature
, vol.123
, pp. 205
-
-
Rasetti, F.1
-
60
-
-
0004635941
-
Raman spectra of polyatomic gases
-
R. G. Dickinson, R. T. Dillon, and F. Rasetti, "Raman spectra of polyatomic gases," Phys. Rev. 34, 582-589 (1929). 10.1103/physrev.34.582
-
(1929)
Phys. Rev.
, vol.34
, pp. 582-589
-
-
Dickinson, R.G.1
Dillon, R.T.2
Rasetti, F.3
-
61
-
-
36849128734
-
Report on notation for the spectra of polyatomic molecules
-
R. S. Mulliken, "Report on notation for the spectra of polyatomic molecules," J. Chem. Phys. 23, 1997-2011 (1955). 10.1063/1.1740655
-
(1955)
J. Chem. Phys.
, vol.23
, pp. 1997-2011
-
-
Mulliken, R.S.1
-
62
-
-
84873265396
-
IUPAC critical evaluation of the rotational-vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H 2 16 O
-
J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, A. C. Vandaele, N. F. Zobov, A. R. Al Derzi, C. Fábri, A. Z. Fazliev, T. Furtenbacher, I. E. Gordon, L. Lodi, and I. I. Mizus, "IUPAC critical evaluation of the rotational-vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H 2 16 O," J. Quant. Spectrosc. Radiat. Transfer 117, 29-58 (2013). 10.1016/j.jqsrt.2012.10.002
-
(2013)
J. Quant. Spectrosc. Radiat. Transfer
, vol.117
, pp. 29-58
-
-
Tennyson, J.1
Bernath, P.F.2
Brown, L.R.3
Campargue, A.4
Császár, A.G.5
Daumont, L.6
Gamache, R.R.7
Hodges, J.T.8
Naumenko, O.V.9
Polyansky, O.L.10
Rothman, L.S.11
Vandaele, A.C.12
Zobov, N.F.13
Al Derzi, A.R.14
Fábri, C.15
Fazliev, A.Z.16
Furtenbacher, T.17
Gordon, I.E.18
Lodi, L.19
Mizus, I.I.20
more..
-
64
-
-
0242296242
-
Vibrational spectral studies of solutions at elevated temperatures and pressures Raman studies of liquid water up to 300 C
-
C. I. Ratcliffe and D. E. Irish, "Vibrational spectral studies of solutions at elevated temperatures and pressures Raman studies of liquid water up to 300 C," J. Phys. Chem. 86, 4897 (1982). 10.1021/j100222a013
-
(1982)
J. Phys. Chem.
, vol.86
, pp. 4897
-
-
Ratcliffe, C.I.1
Irish, D.E.2
-
65
-
-
77249101645
-
2O [X = Cl, Br, and I] binary complexes
-
2O [X = Cl, Br, and I] binary complexes," J. Phys. Chem. B 114, 1556-1568 (2010). 10.1021/jp9088782
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 1556-1568
-
-
Horvath, S.1
McCoy, A.B.2
Elliott, B.M.3
Weddle, G.H.4
Roscioli, J.R.5
Johnson, M.A.6
-
66
-
-
0001749033
-
Raman spectra and structure of water in dimethyl sulfoxide
-
J. R. Scherer, M. K. Go, and S. Kint, "Raman spectra and structure of water in dimethyl sulfoxide," J. Phys. Chem. 77, 2108-2117 (1973). 10.1021/j100636a016
-
(1973)
J. Phys. Chem.
, vol.77
, pp. 2108-2117
-
-
Scherer, J.R.1
Go, M.K.2
Kint, S.3
-
67
-
-
84988164422
-
Effect of isotope dilution on the Fermi resonance in water
-
A. Sokołowska, "Effect of isotope dilution on the Fermi resonance in water," J. Raman Spectrosc. 22, 31-33 (2005). 10.1002/jrs.1250220105
-
(2005)
J. Raman Spectrosc.
, vol.22
, pp. 31-33
-
-
Sokołowska, A.1
-
68
-
-
7544228565
-
Vibrational substructure in the OH stretching transition of water and HOD
-
Z. Wang, A. Pakoulev, Y. Pang, and D. D. Dlott, "Vibrational substructure in the OH stretching transition of water and HOD," J. Phys. Chem. A 108, 9054 (2004). 10.1021/jp048545t
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 9054
-
-
Wang, Z.1
Pakoulev, A.2
Pang, Y.3
Dlott, D.D.4
-
69
-
-
84887770558
-
Experimental evidence of Fermi resonances in isotopically dilute water from ultrafast broadband IR spectroscopy
-
L. De Marco, K. Ramasesha, and A. Tokmakoff, "Experimental evidence of Fermi resonances in isotopically dilute water from ultrafast broadband IR spectroscopy," J. Phys. Chem. B 117, 15319-15327 (2013). 10.1021/jp4034613
-
(2013)
J. Phys. Chem. B
, vol.117
, pp. 15319-15327
-
-
De Marco, L.1
Ramasesha, K.2
Tokmakoff, A.3
-
70
-
-
84971320849
-
2O: Observation of symmetric and antisymmetric stretching vibrations in heavy water
-
2O: Observation of symmetric and antisymmetric stretching vibrations in heavy water," J. Phys. Chem. Lett. 7, 1769-1774 (2016). 10.1021/acs.jpclett.6b00668
-
(2016)
J. Phys. Chem. Lett.
, vol.7
, pp. 1769-1774
-
-
De Marco, L.1
Carpenter, W.2
Liu, H.3
Biswas, R.4
Bowman, J.M.5
Tokmakoff, A.6
-
71
-
-
0032477343
-
2O (X = Cl, Br, I) complexes via argon predissociation spectroscopy
-
2O (X = Cl, Br, I) complexes via argon predissociation spectroscopy," J. Am. Chem. Soc. 120, 12361-12362 (1998). 10.1021/ja981979f
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 12361-12362
-
-
Ayotte, P.1
Weddle, G.H.2
Kim, J.3
Johnson, M.A.4
-
72
-
-
72249110669
-
Infrared spectroscopy of ionophore-model systems: Hydrated alkali metal ion 18-crown-6 ether complexes
-
J. D. Rodriguez, T. D. Vaden, and J. M. Lisy, "Infrared spectroscopy of ionophore-model systems: Hydrated alkali metal ion 18-crown-6 ether complexes," J. Am. Chem. Soc. 131, 17277-17285 (2009). 10.1021/ja906185t
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 17277-17285
-
-
Rodriguez, J.D.1
Vaden, T.D.2
Lisy, J.M.3
-
73
-
-
67849127102
-
Structures of thermal, mass-selected water clusters probed with hydrophobic ion tags and infrared photodissociation spectroscopy
-
J. S. Prell and E. R. Williams, "Structures of thermal, mass-selected water clusters probed with hydrophobic ion tags and infrared photodissociation spectroscopy," J. Am. Chem. Soc. 131, 4110-4119 (2009). 10.1021/ja809414a
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 4110-4119
-
-
Prell, J.S.1
Williams, E.R.2
-
74
-
-
84955263072
-
Hydrogen-bonding and vibrational coupling of water in a hydrophobic hydration shell as observed by Raman-MCR and isotopic dilution spectroscopy
-
M. Ahmed, A. K. Singh, and J. A. Mondal, "Hydrogen-bonding and vibrational coupling of water in a hydrophobic hydration shell as observed by Raman-MCR and isotopic dilution spectroscopy," Phys. Chem. Chem. Phys. 18, 2767-2775 (2016). 10.1039/c5cp07014g
-
(2016)
Phys. Chem. Chem. Phys.
, vol.18
, pp. 2767-2775
-
-
Ahmed, M.1
Singh, A.K.2
Mondal, J.A.3
-
76
-
-
68549128688
-
Calculation of overtone O-H stretching bands and intensities of the water trimer
-
T. Salmi, H. G. Kjaergaard, and L. Halonen, "Calculation of overtone O-H stretching bands and intensities of the water trimer," J. Phys. Chem. A 113, 9124-9132 (2009). 10.1021/jp903088a
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 9124-9132
-
-
Salmi, T.1
Kjaergaard, H.G.2
Halonen, L.3
-
77
-
-
84899801587
-
The Raman spectrum of isolated water clusters
-
K. E. Otto, Z. Xue, P. Zielke, and M. A. Suhm, "The Raman spectrum of isolated water clusters," Phys. Chem. Chem. Phys. 16, 9849 (2014). 10.1039/c3cp54272f
-
(2014)
Phys. Chem. Chem. Phys.
, vol.16
, pp. 9849
-
-
Otto, K.E.1
Xue, Z.2
Zielke, P.3
Suhm, M.A.4
-
78
-
-
0033963566
-
Formation of cyclic water hexamer in liquid helium: The smallest piece of ice
-
K. Nauta and R. E. Miller, "Formation of cyclic water hexamer in liquid helium: The smallest piece of ice," Science 287, 293 (2000). 10.1126/science.287.5451.293
-
(2000)
Science
, vol.287
, pp. 293
-
-
Nauta, K.1
Miller, R.E.2
-
79
-
-
0037101065
-
The formation of cyclic water complexes by sequential ring insertion: Experiment and theory
-
C. J. Burnham, S. S. Xantheas, M. A. Miller, B. E. Applegate, and R. E. Miller, "The formation of cyclic water complexes by sequential ring insertion: Experiment and theory," J. Chem. Phys. 117, 1109 (2002). 10.1063/1.1483259
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 1109
-
-
Burnham, C.J.1
Xantheas, S.S.2
Miller, M.A.3
Applegate, B.E.4
Miller, R.E.5
-
80
-
-
84875775381
-
IR spectra of the water hexamer: Theory, with inclusion of the monomer bend overtone, and experiment are in agreement
-
Y. Wang and J. M. Bowman, "IR spectra of the water hexamer: Theory, with inclusion of the monomer bend overtone, and experiment are in agreement," J. Phys. Chem. Lett. 4, 1104-1108 (2013). 10.1021/jz400414a
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 1104-1108
-
-
Wang, Y.1
Bowman, J.M.2
-
81
-
-
1642502310
-
6 precursor to the magic (H 2 O) 6 - Cluster anion by argon-mediated population-modulated electron attachment spectroscopy
-
6 precursor to the magic (H 2 O) 6 - cluster anion by argon-mediated population-modulated electron attachment spectroscopy," J. Phys. Chem. A 108, 64 (2004). 10.1021/jp0309973
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 64
-
-
Diken, E.G.1
Robertson, W.H.2
Johnson, M.A.3
-
82
-
-
0000290520
-
Structures, binding energies, and spectra of isoenergetic water hexamer clusters: Extensive ab initio studies
-
J. Kim and K. S. Kim, "Structures, binding energies, and spectra of isoenergetic water hexamer clusters: Extensive ab initio studies," J. Chem. Phys. 109, 5886 (1998). 10.1063/1.477211
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 5886
-
-
Kim, J.1
Kim, K.S.2
-
84
-
-
0035281251
-
Ultrafast energy equilibration in hydrogen-bonded liquids
-
A. J. Lock, S. Woutersen, and H. J. Bakker, "Ultrafast energy equilibration in hydrogen-bonded liquids," J. Phys. Chem. A 105, 1238 (2001). 10.1021/jp003158e
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 1238
-
-
Lock, A.J.1
Woutersen, S.2
Bakker, H.J.3
-
85
-
-
15044356423
-
2O
-
2O," Nature 434, 199 (2005). 10.1038/nature03383
-
(2005)
Nature
, vol.434
, pp. 199
-
-
Cowan, M.L.1
Bruner, B.D.2
Huse, N.3
Dwyer, J.R.4
Chugh, B.5
Nibbering, E.T.J.6
Elsaesser, T.7
Miller, R.D.J.8
-
86
-
-
18844448228
-
Femtosecond water dynamics in reverse-micellar nanodroplets
-
D. Cringus, J. Lindner, M. T. W. Milder, M. S. Pshenichnikov, P. Vohringer, and D. A. Wiersma, "Femtosecond water dynamics in reverse-micellar nanodroplets," Chem. Phys. Lett. 408, 162 (2005). 10.1016/j.cplett.2005.04.020
-
(2005)
Chem. Phys. Lett.
, vol.408
, pp. 162
-
-
Cringus, D.1
Lindner, J.2
Milder, M.T.W.3
Pshenichnikov, M.S.4
Vohringer, P.5
Wiersma, D.A.6
-
88
-
-
0000484250
-
An improved analysis of the OH stretch region of the vibrational spectrum of ice Ih
-
M. S. Bergren and S. A. Rice, "An improved analysis of the OH stretch region of the vibrational spectrum of ice Ih," J. Chem. Phys. 77, 583 (1982). 10.1063/1.443924
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 583
-
-
Bergren, M.S.1
Rice, S.A.2
-
89
-
-
0000802054
-
On the role of Fermi resonance in the spectrum of water in its condensed phases
-
M. G. Sceats, M. Stavola, and S. A. Rice, "On the role of Fermi resonance in the spectrum of water in its condensed phases," J. Chem. Phys. 71, 983 (1979). 10.1063/1.438389
-
(1979)
J. Chem. Phys.
, vol.71
, pp. 983
-
-
Sceats, M.G.1
Stavola, M.2
Rice, S.A.3
-
90
-
-
0001731172
-
Infrared spectrum of HDO in water and in NaCl solution
-
H. R. Wyss and M. Falk, "Infrared spectrum of HDO in water and in NaCl solution," Can. J. Chem. 48, 607 (1970). 10.1139/v70-100
-
(1970)
Can. J. Chem.
, vol.48
, pp. 607
-
-
Wyss, H.R.1
Falk, M.2
-
91
-
-
85017009293
-
Quantum dynamics and spectroscopy of ab initio liquid water: The interplay of nuclear and electronic quantum effects
-
O. Marsalek and T. E. Markland, "Quantum dynamics and spectroscopy of ab initio liquid water: The interplay of nuclear and electronic quantum effects," J. Phys. Chem. Lett. 8, 1545-1551 (2017). 10.1021/acs.jpclett.7b00391
-
(2017)
J. Phys. Chem. Lett.
, vol.8
, pp. 1545-1551
-
-
Marsalek, O.1
Markland, T.E.2
-
92
-
-
85040012599
-
Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function
-
S. K. Reddy, D. R. Moberg, S. C. Straight, and F. Paesani, "Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function," J. Chem. Phys. 147, 244504 (2017). 10.1063/1.5006480
-
(2017)
J. Chem. Phys.
, vol.147
-
-
Reddy, S.K.1
Moberg, D.R.2
Straight, S.C.3
Paesani, F.4
-
93
-
-
74549189617
-
Signatures of coherent energy transfer in IR and Raman line shapes for liquid water
-
M. Yang and J. L. Skinner, "Signatures of coherent energy transfer in IR and Raman line shapes for liquid water," Phys. Chem. Chem. Phys. 12, 982 (2010). 10.1039/b918314k
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 982
-
-
Yang, M.1
Skinner, J.L.2
-
94
-
-
45149121970
-
IR and Raman spectra of liquid water: Theory and interpretation
-
B. M. Auer and J. L. Skinner, "IR and Raman spectra of liquid water: Theory and interpretation," J. Chem. Phys. 128, 224511 (2008). 10.1063/1.2925258
-
(2008)
J. Chem. Phys.
, vol.128
-
-
Auer, B.M.1
Skinner, J.L.2
-
95
-
-
85048013647
-
Influence of intermolecular coupling on the vibrational spectrum of water
-
S. M. Matt and D. Ben-Amotz, "Influence of intermolecular coupling on the vibrational spectrum of water," J. Phys. Chem. B 122, 5375 (2018). 10.1021/acs.jpcb.7b11063
-
(2018)
J. Phys. Chem. B
, vol.122
, pp. 5375
-
-
Matt, S.M.1
Ben-Amotz, D.2
-
96
-
-
84942342376
-
n clusters, n = 2-7
-
n clusters, n = 2-7," J. Phys. Chem. A 119, 9917-9930 (2015). 10.1021/acs.jpca.5b06954
-
(2015)
J. Phys. Chem. A
, vol.119
, pp. 9917-9930
-
-
Tabor, D.P.1
Kusaka, R.2
Walsh, P.S.3
Zwier, T.S.4
Sibert, E.L.5
-
97
-
-
49649135113
-
Anharmonic force constants of water
-
D. F. Smith, Jr. and J. Overend, "Anharmonic force constants of water," Spectrochim. Acta, Part A 28, 471-483 (1972). 10.1016/0584-8539(72)80234-4
-
(1972)
Spectrochim. Acta, Part A
, vol.28
, pp. 471-483
-
-
Smith, D.F.1
Overend, J.2
-
98
-
-
0000119218
-
2X: Beyond the x, K relations
-
2X: beyond the x, K relations," Mol. Phys. 65, 739-749 (1988). 10.1080/00268978800101371
-
(1988)
Mol. Phys.
, vol.65
, pp. 739-749
-
-
Baggott, J.E.1
-
99
-
-
36449007038
-
2O
-
2O," J. Chem. Phys. 100, 6228-6239 (1994). 10.1063/1.467086
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 6228-6239
-
-
Kjaergaard, H.G.1
Henry, B.R.2
Wei, H.3
Lefebvre, S.4
Carrington, T.5
Mortensen, O.S.6
Sage, M.L.7
-
100
-
-
0001193518
-
Fermi resonance from a curvilinear perspective
-
E. L. Sibert, J. T. Hynes, and W. P. Reinhardt, "Fermi resonance from a curvilinear perspective," J. Phys. Chem. 87, 2032-2037 (1983). 10.1021/j100235a004
-
(1983)
J. Phys. Chem.
, vol.87
, pp. 2032-2037
-
-
Sibert, E.L.1
Hynes, J.T.2
Reinhardt, W.P.3
-
101
-
-
0002899294
-
The vibration-rotation energies of molecules
-
H. H. Nielsen, "The vibration-rotation energies of molecules," Rev. Mod. Phys. 23, 90-136 (1951). 10.1103/revmodphys.23.90
-
(1951)
Rev. Mod. Phys.
, vol.23
, pp. 90-136
-
-
Nielsen, H.H.1
-
102
-
-
0000038326
-
Anharmonic corrections to vibrational transition intensities
-
A. Willetts, N. C. Handy, W. H. Green, and D. Jayatilaka, "Anharmonic corrections to vibrational transition intensities," J. Phys. Chem. 94, 5608-5616 (1990). 10.1021/j100377a038
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5608-5616
-
-
Willetts, A.1
Handy, N.C.2
Green, W.H.3
Jayatilaka, D.4
-
103
-
-
31844436100
-
Simple(r) algebraic equation for transition moments of fundamental transitions in vibrational second-order perturbation theory
-
J. Vázquez and J. F. Stanton, "Simple(r) algebraic equation for transition moments of fundamental transitions in vibrational second-order perturbation theory," Mol. Phys. 104, 377-388 (2006). 10.1080/00268970500290367
-
(2006)
Mol. Phys.
, vol.104
, pp. 377-388
-
-
Vázquez, J.1
Stanton, J.F.2
-
104
-
-
22944477761
-
Anharmonic vibrational properties by a fully automated second-order perturbative approach
-
V. Barone, "Anharmonic vibrational properties by a fully automated second-order perturbative approach," J. Chem. Phys. 122, 014108 (2005). 10.1063/1.1824881
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Barone, V.1
-
105
-
-
34047165939
-
2: A combined electronic coupled-cluster and vibrational configuration-interaction prediction
-
2: A combined electronic coupled-cluster and vibrational configuration-interaction prediction," J. Chem. Phys. 126, 124303 (2007). 10.1063/1.2710256
-
(2007)
J. Chem. Phys.
, vol.126
-
-
Rodriguez-Garcia, V.1
Hirata, S.2
Yagi, K.3
Hirao, K.4
Taketsugu, T.5
Schweigert, I.6
Tasumi, M.7
-
106
-
-
0011056447
-
SCF CI calculations for vibrational eigenvalues and wavefunctions of systems exhibiting Fermi resonance
-
T. C. Thompson and D. G. Truhlar, "SCF CI calculations for vibrational eigenvalues and wavefunctions of systems exhibiting Fermi resonance," Chem. Phys. Lett. 75, 87-90 (1980). 10.1016/0009-2614(80)80470-2
-
(1980)
Chem. Phys. Lett.
, vol.75
, pp. 87-90
-
-
Thompson, T.C.1
Truhlar, D.G.2
-
107
-
-
43949132110
-
Calculation of vibrational transition frequencies and intensities in water dimer: Comparison of different vibrational approaches
-
H. G. Kjaergaard, A. L. Garden, G. M. Chaban, R. B. Gerber, D. A. Matthews, and J. F. Stanton, "Calculation of vibrational transition frequencies and intensities in water dimer: Comparison of different vibrational approaches," J. Phys. Chem. A 112, 4324-4335 (2008). 10.1021/jp710066f
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 4324-4335
-
-
Kjaergaard, H.G.1
Garden, A.L.2
Chaban, G.M.3
Gerber, R.B.4
Matthews, D.A.5
Stanton, J.F.6
-
108
-
-
0001731833
-
The self-consistent-field approach to polyatomic vibrations
-
J. M. Bowman, "The self-consistent-field approach to polyatomic vibrations," Acc. Chem. Res. 19, 202-208 (2002). 10.1021/ar00127a002
-
(2002)
Acc. Chem. Res.
, vol.19
, pp. 202-208
-
-
Bowman, J.M.1
-
109
-
-
36749107415
-
Quasidegenerate perturbation theories. A canonical van Vleck formalism and its relationship to other approaches
-
I. Shavitt and L. T. Redmon, "Quasidegenerate perturbation theories. A canonical van Vleck formalism and its relationship to other approaches," J. Chem. Phys. 73, 5711-5717 (1980). 10.1063/1.440050
-
(1980)
J. Chem. Phys.
, vol.73
, pp. 5711-5717
-
-
Shavitt, I.1
Redmon, L.T.2
-
110
-
-
36549097682
-
Theoretical studies of vibrationally excited polyatomic molecules using canonical Van Vleck perturbation theory
-
E. L. Sibert III, "Theoretical studies of vibrationally excited polyatomic molecules using canonical Van Vleck perturbation theory," J. Chem. Phys. 88, 4378-4390 (1988). 10.1063/1.453797
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 4378-4390
-
-
Sibert, E.L.1
-
113
-
-
6944251055
-
Note on an approximation treatment for many-electron systems
-
C. Møller and M. S. Plesset, "Note on an approximation treatment for many-electron systems," Phys. Rev. 46, 618-622 (1934). 10.1103/physrev.46.618
-
(1934)
Phys. Rev.
, vol.46
, pp. 618-622
-
-
Møller, C.1
Plesset, M.S.2
-
114
-
-
84890460906
-
Development of a first principles water potential with flexible monomers: Dimer potential energy surface, VRT spectrum, and second virial coefficient
-
V. Babin, C. Leforestier, and F. Paesani, "Development of a first principles water potential with flexible monomers: Dimer potential energy surface, VRT spectrum, and second virial coefficient," J. Chem. Theory Comput. 9, 5395 (2013). 10.1021/ct400863t
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 5395
-
-
Babin, V.1
Leforestier, C.2
Paesani, F.3
-
115
-
-
84898491789
-
Deveopment of a first principles water potential with flexible monomers. II. Trimer potential energy surface, third virial coefficient, and small clusters
-
V. Babin, G. R. Medders, and F. Paesani, "Deveopment of a first principles water potential with flexible monomers. II. Trimer potential energy surface, third virial coefficient, and small clusters," J. Chem. Theory Comput. 10, 1599 (2014). 10.1021/ct500079y
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 1599
-
-
Babin, V.1
Medders, G.R.2
Paesani, F.3
-
116
-
-
85049303367
-
-
private communication
-
E. L. Sibert, private communication (2018).
-
(2018)
-
-
Sibert, E.L.1
-
117
-
-
85042670648
-
Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes
-
S. V. Krasnoshchekov, R. S. Schutski, N. C. Craig, M. Sibaev, and D. L. Crittenden, "Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes," J. Chem. Phys. 148, 084102 (2018). 10.1063/1.5020295
-
(2018)
J. Chem. Phys.
, vol.148
-
-
Krasnoshchekov, S.V.1
Schutski, R.S.2
Craig, N.C.3
Sibaev, M.4
Crittenden, D.L.5
-
118
-
-
34548691872
-
Dynamical effects in line shapes for coupled chromophores: Time-averaging approach
-
B. M. Auer and J. L. Skinner, "Dynamical effects in line shapes for coupled chromophores: Time-averaging approach," J. Chem. Phys. 127, 104105 (2007). 10.1063/1.2766943
-
(2007)
J. Chem. Phys.
, vol.127
-
-
Auer, B.M.1
Skinner, J.L.2
-
119
-
-
84879996628
-
Robustness of frequency, transition dipole, and coupling maps for water vibrational spectroscopy
-
S. M. Gruenbaum, C. J. Tainter, L. Shi, Y. Ni, and J. L. Skinner, "Robustness of frequency, transition dipole, and coupling maps for water vibrational spectroscopy," J. Chem. Theory Comput. 9, 3109 (2013). 10.1021/ct400292q
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 3109
-
-
Gruenbaum, S.M.1
Tainter, C.J.2
Shi, L.3
Ni, Y.4
Skinner, J.L.5
-
120
-
-
72449211013
-
Vibrational spectroscopy and dynamics of water confined inside reverse micelles
-
P. A. Pieniazek, Y.-S. Lin, J. Chowdhary, B. M. Ladanyi, and J. L. Skinner, "Vibrational spectroscopy and dynamics of water confined inside reverse micelles," J. Phys. Chem. B 113, 15017 (2009). 10.1021/jp906784t
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 15017
-
-
Pieniazek, P.A.1
Lin, Y.-S.2
Chowdhary, J.3
Ladanyi, B.M.4
Skinner, J.L.5
-
123
-
-
79960043610
-
Surface of liquid water: Three-body interactions and vibrational sum-frequency spectrum
-
P. A. Pieniazek, C. J. Tainter, and J. L. Skinner, "Surface of liquid water: Three-body interactions and vibrational sum-frequency spectrum," J. Am. Chem. Soc. 133, 10360 (2011). 10.1021/ja2026695
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 10360
-
-
Pieniazek, P.A.1
Tainter, C.J.2
Skinner, J.L.3
-
124
-
-
84855929966
-
Vibrational spectroscopy of water at interfaces
-
J. L. Skinner, P. A. Pieniazek, and S. M. Gruenbaum, "Vibrational spectroscopy of water at interfaces," Acc. Chem. Res. 45, 93 (2012). 10.1021/ar200122a
-
(2012)
Acc. Chem. Res.
, vol.45
, pp. 93
-
-
Skinner, J.L.1
Pieniazek, P.A.2
Gruenbaum, S.M.3
-
125
-
-
84866385875
-
The water hexamer: Three-body interactions, structures, energetics, and OH-stretch spectroscopy at finite temperature
-
C. J. Tainter and J. L. Skinner, "The water hexamer: Three-body interactions, structures, energetics, and OH-stretch spectroscopy at finite temperature," J. Chem. Phys. 137, 104304 (2012). 10.1063/1.4746157
-
(2012)
J. Chem. Phys.
, vol.137
-
-
Tainter, C.J.1
Skinner, J.L.2
-
126
-
-
84873444208
-
Slow hydrogen-bond switching dynamics at the water surface revealed by theoretical two-dimensional sum-frequency spectroscopy
-
Y. Ni, S. M. Gruenbaum, and J. L. Skinner, "Slow hydrogen-bond switching dynamics at the water surface revealed by theoretical two-dimensional sum-frequency spectroscopy," Proc. Natl. Acad. Sci. U. S. A. 110, 1992 (2013). 10.1073/pnas.1222017110
-
(2013)
Proc. Natl. Acad. Sci. U. S. A.
, vol.110
, pp. 1992
-
-
Ni, Y.1
Gruenbaum, S.M.2
Skinner, J.L.3
-
127
-
-
84872187901
-
Hydrogen bonding and OH-stretch spectroscopy in water: Hexamer (cage), liquid surface, liquid, and ice
-
C. J. Tainter, Y. Ni, L. Shi, and J. L. Skinner, "Hydrogen bonding and OH-stretch spectroscopy in water: Hexamer (cage), liquid surface, liquid, and ice," J. Phys. Chem. Lett. 4, 12 (2013). 10.1021/jz301780k
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 12
-
-
Tainter, C.J.1
Ni, Y.2
Shi, L.3
Skinner, J.L.4
-
128
-
-
84890495335
-
Proton disorder in ice Ih and inhomogeneous broadening in two-dimensional infrared spectroscopy
-
L. Shi and J. L. Skinner, "Proton disorder in ice Ih and inhomogeneous broadening in two-dimensional infrared spectroscopy," J. Phys. Chem. B 117, 15536 (2013). 10.1021/jp405860u
-
(2013)
J. Phys. Chem. B
, vol.117
, pp. 15536
-
-
Shi, L.1
Skinner, J.L.2
-
129
-
-
84897970484
-
Structure and OH-stretch spectroscopy of low- and high-density amorphous ices
-
C. J. Tainter, L. Shi, and J. L. Skinner, "Structure and OH-stretch spectroscopy of low- and high-density amorphous ices," J. Chem. Phys. 140, 134503 (2014). 10.1063/1.4869293
-
(2014)
J. Chem. Phys.
, vol.140
-
-
Tainter, C.J.1
Shi, L.2
Skinner, J.L.3
-
130
-
-
84906885947
-
Dielectric constant and low-frequency infrared spectra for liquid water and ice Ih within the E3B model
-
L. Shi, Y. Ni, S. E. P. Drews, and J. L. Skinner, "Dielectric constant and low-frequency infrared spectra for liquid water and ice Ih within the E3B model," J. Chem. Phys. 141, 084508 (2014). 10.1063/1.4893792
-
(2014)
J. Chem. Phys.
, vol.141
-
-
Shi, L.1
Ni, Y.2
Drews, S.E.P.3
Skinner, J.L.4
-
131
-
-
84907101188
-
Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces
-
S. Roy, S. M. Gruenbaum, and J. L. Skinner, "Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces," J. Chem. Phys. 141, 18C502 (2014). 10.1063/1.4895546
-
(2014)
J. Chem. Phys.
, vol.141
, pp. 18C502
-
-
Roy, S.1
Gruenbaum, S.M.2
Skinner, J.L.3
-
132
-
-
84907521574
-
Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces. II. Two-dimensional spectra
-
S. Roy, S. M. Gruenbaum, and J. L. Skinner, "Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces. II. Two-dimensional spectra," J. Chem. Phys. 141, 22D505 (2014). 10.1063/1.4895968
-
(2014)
J. Chem. Phys.
, vol.141
, pp. 22D505
-
-
Roy, S.1
Gruenbaum, S.M.2
Skinner, J.L.3
-
133
-
-
84979073719
-
Communication: Vibrational sum-frequency spectrum of the air-water interface, revisited
-
Y. Ni and J. L. Skinner, "Communication: Vibrational sum-frequency spectrum of the air-water interface, revisited," J. Chem. Phys. 145, 031103 (2016). 10.1063/1.4958967
-
(2016)
J. Chem. Phys.
, vol.145
-
-
Ni, Y.1
Skinner, J.L.2
-
134
-
-
85000399005
-
Two-dimensional infrared spectroscopy of neat ice Ih
-
L. Shi, J. L. Skinner, and T. L. C. Jansen, "Two-dimensional infrared spectroscopy of neat ice Ih," Phys. Chem. Chem. Phys. 18, 3772-3779 (2016). 10.1039/c5cp07264f
-
(2016)
Phys. Chem. Chem. Phys.
, vol.18
, pp. 3772-3779
-
-
Shi, L.1
Skinner, J.L.2
Jansen, T.L.C.3
-
139
-
-
85027990555
-
The HITRAN2016 molecular spectroscopic database
-
I. E. Gordon, L. S. Rothman, C. Hill, R. V. Kochanov, Y. Tan, P. F. Bernath, M. Birk, V. Boudon, A. Campargue, K. V. Chance, B. J. Drouin, J. M. Flaud, R. R. Gamache, J. T. Hodges, D. Jacquemart, V. I. Perevalov, A. Perrin, K. P. Shine, M. A. H. Smith, J. Tennyson, G. C. Toon, H. Tran, V. G. Tyuterev, A. Barbe, A. G. Császár, V. M. Devi, T. Furtenbacher, J. J. Harrison, J. M. Hartmann, A. Jolly, T. J. Johnson, T. Karman, I. Kleiner, A. A. Kyuberis, J. Loos, O. M. Lyulin, S. T. Massie, S. N. Mikhailenko, N. Moazzen-Ahmadi, H. S. P. Müller, O. V. Naumenko, A. V. Nikitin, O. L. Polyansky, M. Rey, M. Rotger, S. W. Sharpe, K. Sung, E. Starikova, S. A. Tashkun, J. V. Auwera, G. Wagner, J. Wilzewski, P. Wcisło, S. Yu, and E. J. Zak, "The HITRAN2016 molecular spectroscopic database," J. Quant. Spectrosc. Radiat. Transfer 203, 3-69 (2017). 10.1016/j.jqsrt.2017.06.038
-
(2017)
J. Quant. Spectrosc. Radiat. Transfer
, vol.203
, pp. 3-69
-
-
Gordon, I.E.1
Rothman, L.S.2
Hill, C.3
Kochanov, R.V.4
Tan, Y.5
Bernath, P.F.6
Birk, M.7
Boudon, V.8
Campargue, A.9
Chance, K.V.10
Drouin, B.J.11
Flaud, J.M.12
Gamache, R.R.13
Hodges, J.T.14
Jacquemart, D.15
Perevalov, V.I.16
Perrin, A.17
Shine, K.P.18
Smith, M.A.H.19
Tennyson, J.20
Toon, G.C.21
Tran, H.22
Tyuterev, V.G.23
Barbe, A.24
Császár, A.G.25
Devi, V.M.26
Furtenbacher, T.27
Harrison, J.J.28
Hartmann, J.M.29
Jolly, A.30
Johnson, T.J.31
Karman, T.32
Kleiner, I.33
Kyuberis, A.A.34
Loos, J.35
Lyulin, O.M.36
Massie, S.T.37
Mikhailenko, S.N.38
Moazzen-Ahmadi, N.39
Müller, H.S.P.40
Naumenko, O.V.41
Nikitin, A.V.42
Polyansky, O.L.43
Rey, M.44
Rotger, M.45
Sharpe, S.W.46
Sung, K.47
Starikova, E.48
Tashkun, S.A.49
Auwera, J.V.50
Wagner, G.51
Wilzewski, J.52
Wcisło, P.53
Yu, S.54
Zak, E.J.55
more..
-
140
-
-
0011264541
-
The OH stretching spectrum of liquid water: A random network model interpretation
-
A. Belch and S. Rice, "The OH stretching spectrum of liquid water: A random network model interpretation," J. Chem. Phys. 78, 4817 (1983). 10.1063/1.445416
-
(1983)
J. Chem. Phys.
, vol.78
, pp. 4817
-
-
Belch, A.1
Rice, S.2
-
141
-
-
36749114698
-
Raman intensities of single crystal ice Ih
-
J. G. Scherer and R. G. Snyder, "Raman intensities of single crystal ice Ih," J. Chem. Phys. 67, 4794 (1977). 10.1063/1.434683
-
(1977)
J. Chem. Phys.
, vol.67
, pp. 4794
-
-
Scherer, J.G.1
Snyder, R.G.2
-
143
-
-
79952529348
-
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up the 22-mer
-
Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, "Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up the 22-mer," J. Chem. Phys. 134, 094509 (2011). 10.1063/1.3554905
-
(2011)
J. Chem. Phys.
, vol.134
-
-
Wang, Y.1
Huang, X.2
Shepler, B.C.3
Braams, B.J.4
Bowman, J.M.5
-
144
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
A. D. Becke, "Density-functional thermochemistry. III. The role of exact exchange," J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
145
-
-
26844534384
-
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
-
R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, "Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions," J. Chem. Phys. 72, 650-654 (1980). 10.1063/1.438955
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650-654
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
147
-
-
84933503635
-
Robust three-body water simulation model
-
C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner, "Robust three-body water simulation model," J. Chem. Phys. 134, 184501 (2011). 10.1063/1.3587053
-
(2011)
J. Chem. Phys.
, vol.134
-
-
Tainter, C.J.1
Pieniazek, P.A.2
Lin, Y.-S.3
Skinner, J.L.4
-
148
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, "Comparison of simple potential functions for simulating liquid water," J. Chem. Phys. 79, 926 (1983). 10.1063/1.445869
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
149
-
-
79961051077
-
Interpretation of the water surface vibrational sum-frequency spectrum
-
P. A. Pieniazek, C. J. Tainter, and J. L. Skinner, "Interpretation of the water surface vibrational sum-frequency spectrum," J. Chem. Phys. 135, 044701 (2011). 10.1063/1.3613623
-
(2011)
J. Chem. Phys.
, vol.135
-
-
Pieniazek, P.A.1
Tainter, C.J.2
Skinner, J.L.3
-
150
-
-
84904345805
-
Ultrafast pump-probe and 2DIR anisotropy and temperature-dependent dynamics of liquid water within the E3B model
-
Y. Ni and J. L. Skinner, "Ultrafast pump-probe and 2DIR anisotropy and temperature-dependent dynamics of liquid water within the E3B model," J. Chem. Phys. 141, 024509 (2014). 10.1063/1.4886427
-
(2014)
J. Chem. Phys.
, vol.141
-
-
Ni, Y.1
Skinner, J.L.2
-
151
-
-
50249094328
-
Water simulation model with explicit three-molecule interactions
-
R. Kumar and J. L. Skinner, "Water simulation model with explicit three-molecule interactions," J. Phys. Chem. B 112, 8311 (2008). 10.1021/jp8009468
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 8311
-
-
Kumar, R.1
Skinner, J.L.2
-
152
-
-
84929318896
-
Reparametrized E3B (explicit three-body) water model using the TIP4P/2005 model as a reference
-
C. J. Tainter, L. Shi, and J. L. Skinner, "Reparametrized E3B (explicit three-body) water model using the TIP4P/2005 model as a reference," J. Chem. Theory Comput. 11, 2268-2277 (2015). 10.1021/acs.jctc.5b00117
-
(2015)
J. Chem. Theory Comput.
, vol.11
, pp. 2268-2277
-
-
Tainter, C.J.1
Shi, L.2
Skinner, J.L.3
-
153
-
-
46249092554
-
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
-
Our home-modified GROMACS-4.5.5 package can be accessed at
-
B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation," J. Chem. Theory Comput. 4, 435 (2008). Our home-modified GROMACS-4.5.5 package can be accessed at: https://ime.uchicago.edu/skinner-group/research/. 10.1021/ct700301q
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 435
-
-
Hess, B.1
Kutzner, C.2
Van Der Spoel, D.3
Lindahl, E.4
-
154
-
-
33846823909
-
Particle mesh Ewald: An Nlog(N) method for Ewald sums in large systems
-
T. Darden, D. York, and L. Pedersen, "Particle mesh Ewald: An Nlog(N) method for Ewald sums in large systems," J. Chem. Phys. 98, 10089 (1993). 10.1063/1.464397
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 10089
-
-
Darden, T.1
York, D.2
Pedersen, L.3
-
155
-
-
33645961739
-
A smooth particle mesh Ewald method
-
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, "A smooth particle mesh Ewald method," J. Chem. Phys. 103, 8577 (1995). 10.1063/1.470117
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 8577
-
-
Essmann, U.1
Perera, L.2
Berkowitz, M.L.3
Darden, T.4
Lee, H.5
Pedersen, L.G.6
-
156
-
-
34547809547
-
A unified formulation of the constant temperature molecular dynamics methods
-
S. Nosé, "A unified formulation of the constant temperature molecular dynamics methods," J. Chem. Phys. 81, 511 (1984). 10.1063/1.447334
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 511
-
-
Nosé, S.1
-
157
-
-
0001538909
-
Canonical dynamics: Equilibrium phase-space distributions
-
W. G. Hoover, "Canonical dynamics: Equilibrium phase-space distributions," Phys. Rev. A 31, 1695 (1985). 10.1103/physreva.31.1695
-
(1985)
Phys. Rev. A
, vol.31
, pp. 1695
-
-
Hoover, W.G.1
-
158
-
-
84986440341
-
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
-
S. Miyamoto and P. A. Kollman, "Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models," J. Comput. Chem. 13, 952 (1992). 10.1002/jcc.540130805
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 952
-
-
Miyamoto, S.1
Kollman, P.A.2
-
159
-
-
85049299736
-
-
private communication
-
M. Johnson, private communication (2012).
-
(2012)
-
-
Johnson, M.1
-
160
-
-
0041511677
-
Two-dimensional vibrational spectroscopy of the amide i band of crystalline acetanilide: Fermi resonance, conformational substates, or vibrational self-trapping?
-
J. Edler and P. Hamm, "Two-dimensional vibrational spectroscopy of the amide I band of crystalline acetanilide: Fermi resonance, conformational substates, or vibrational self-trapping?," J. Chem. Phys. 119, 2709-2715 (2003). 10.1063/1.1586694
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 2709-2715
-
-
Edler, J.1
Hamm, P.2
|