-
1
-
-
0037199949
-
Air-Snow Interactions and Atmospheric Chemistry
-
Domine, F.; Shepson, P. B. Air-Snow Interactions and Atmospheric Chemistry Science 2002, 297, 1506-1510 10.1126/science.1074610
-
(2002)
Science
, vol.297
, pp. 1506-1510
-
-
Domine, F.1
Shepson, P.B.2
-
2
-
-
0030618072
-
Heterogeneous and Multiphase Chemistry in the Troposphere
-
Ravishankara, A. R. Heterogeneous and Multiphase Chemistry in the Troposphere Science 1997, 276, 1058-1065 10.1126/science.276.5315.1058
-
(1997)
Science
, vol.276
, pp. 1058-1065
-
-
Ravishankara, A.R.1
-
5
-
-
0346735076
-
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
-
Bernal, J. D.; Fowler, R. H. A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions J. Chem. Phys. 1933, 1, 515-548 10.1063/1.1749327
-
(1933)
J. Chem. Phys.
, vol.1
, pp. 515-548
-
-
Bernal, J.D.1
Fowler, R.H.2
-
6
-
-
0000864257
-
Investigations of Infra-Red Spectra (2.5-7.5 μ). Absorption of Water
-
Fox, J. J.; Martin, A. E. Investigations of Infra-Red Spectra (2.5-7.5 μ). Absorption of Water Proc. R. Soc. London, Ser. A 1940, 174, 234-262 10.1098/rspa.1940.0017
-
(1940)
Proc. R. Soc. London, Ser. A
, vol.174
, pp. 234-262
-
-
Fox, J.J.1
Martin, A.E.2
-
7
-
-
0000675797
-
Intermolecular and Intramolecular Potentials and the Spectrum of Ice
-
Haas, C.; Hornig, D. F. Intermolecular and Intramolecular Potentials and the Spectrum of Ice J. Chem. Phys. 1960, 32, 1763-1769 10.1063/1.1731017
-
(1960)
J. Chem. Phys.
, vol.32
, pp. 1763-1769
-
-
Haas, C.1
Hornig, D.F.2
-
8
-
-
49949146684
-
Far Infrared Spectrum and Long-Range Forces in Ice
-
Whalley, E.; Bertie, J. E. Far Infrared Spectrum and Long-Range Forces in Ice J. Colloid Interface Sci. 1967, 25, 161-165 10.1016/0021-9797(67)90019-7
-
(1967)
J. Colloid Interface Sci.
, vol.25
, pp. 161-165
-
-
Whalley, E.1
Bertie, J.E.2
-
10
-
-
0001535331
-
Detailed Assignment of O-H Stretching Bands of Ice.1
-
Whalley, E. Detailed Assignment of O-H Stretching Bands of Ice.1 Can. J. Chem. 1977, 55, 3429-3441 10.1139/v77-481
-
(1977)
Can. J. Chem.
, vol.55
, pp. 3429-3441
-
-
Whalley, E.1
-
14
-
-
33645712822
-
H, Liquid Water, and Amorphous Solid Water
-
H, Liquid Water, and Amorphous Solid Water J. Phys. Chem. 1983, 87, 4295-4308 10.1021/j100244a061
-
(1983)
J. Phys. Chem.
, vol.87
, pp. 4295-4308
-
-
Rice, S.A.1
Bergren, M.S.2
Belch, A.C.3
Nielsen, G.4
-
15
-
-
0001743944
-
A New Interpretation of the OH-Stretch Spectrum of Ice
-
Buch, V.; Devlin, J. P. A New Interpretation of the OH-Stretch Spectrum of Ice J. Chem. Phys. 1999, 110, 3437-3443 10.1063/1.478210
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 3437-3443
-
-
Buch, V.1
Devlin, J.P.2
-
16
-
-
84871575938
-
Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces
-
Liu, H. C.; Wang, Y. M.; Bowman, J. M. Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces J. Phys. Chem. Lett. 2012, 3, 3671-3676 10.1021/jz3016777
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 3671-3676
-
-
Liu, H.C.1
Wang, Y.M.2
Bowman, J.M.3
-
19
-
-
84890495335
-
h and Inhomogeneous Broadening in Two-Dimensional Infrared Spectroscopy
-
h and Inhomogeneous Broadening in Two-Dimensional Infrared Spectroscopy J. Phys. Chem. B 2013, 117, 15536-15544 10.1021/jp405860u
-
(2013)
J. Phys. Chem. B
, vol.117
, pp. 15536-15544
-
-
Shi, L.1
Skinner, J.L.2
-
20
-
-
84890460906
-
Development of a ″first Principles″ Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
-
Babin, V.; Leforestier, C.; Paesani, F. Development of a ″First Principles″ Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient J. Chem. Theory Comput. 2013, 9, 5395-5403 10.1021/ct400863t
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 5395-5403
-
-
Babin, V.1
Leforestier, C.2
Paesani, F.3
-
21
-
-
84898491789
-
Development of a ″first Principles″ Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
-
Babin, V.; Medders, G. R.; Paesani, F. Development of a ″First Principles″ Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters J. Chem. Theory Comput. 2014, 10, 1599-1607 10.1021/ct500079y
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 1599-1607
-
-
Babin, V.1
Medders, G.R.2
Paesani, F.3
-
22
-
-
84906239013
-
Development of a ″first Principles″ Water Potential with Flexible Monomers. III. Liquid Phase Properties
-
Medders, G. R.; Babin, V.; Paesani, F. Development of a ″First Principles″ Water Potential with Flexible Monomers. III. Liquid Phase Properties J. Chem. Theory Comput. 2014, 10, 2906-2910 10.1021/ct5004115
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 2906-2910
-
-
Medders, G.R.1
Babin, V.2
Paesani, F.3
-
23
-
-
84978387833
-
Modeling Molecular Interactions in Water: From Pairwise to Many Body Potential Energy Functions
-
Cisneros, G. A.; Wikfeldt, K. T.; Ojämae, L.; Lu, J. B.; Xu, Y.; Torabifard, H.; Bartok, A. P.; Csanyi, G.; Molinero, V.; Paesani, F. Modeling Molecular Interactions in Water: From Pairwise to Many Body Potential Energy Functions Chem. Rev. 2016, 116, 7501-7528 10.1021/acs.chemrev.5b00644
-
(2016)
Chem. Rev.
, vol.116
, pp. 7501-7528
-
-
Cisneros, G.A.1
Wikfeldt, K.T.2
Ojämae, L.3
Lu, J.B.4
Xu, Y.5
Torabifard, H.6
Bartok, A.P.7
Csanyi, G.8
Molinero, V.9
Paesani, F.10
-
24
-
-
84988664494
-
Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions
-
Paesani, F. Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions Acc. Chem. Res. 2016, 49, 1844-1851 10.1021/acs.accounts.6b00285
-
(2016)
Acc. Chem. Res.
, vol.49
, pp. 1844-1851
-
-
Paesani, F.1
-
25
-
-
84961746195
-
Concerted Hydrogen-Bond Breaking by Quantum Tunneling in the Water Hexamer Prism
-
Richardson, J. O.; Perez, C.; Lobsiger, S.; Reid, A. A.; Temelso, B.; Shields, G. C.; Kisiel, Z.; Wales, D. J.; Pate, B. H.; Althorpe, S. C. Concerted Hydrogen-Bond Breaking by Quantum Tunneling in the Water Hexamer Prism Science 2016, 351, 1310-1313 10.1126/science.aae0012
-
(2016)
Science
, vol.351
, pp. 1310-1313
-
-
Richardson, J.O.1
Perez, C.2
Lobsiger, S.3
Reid, A.A.4
Temelso, B.5
Shields, G.C.6
Kisiel, Z.7
Wales, D.J.8
Pate, B.H.9
Althorpe, S.C.10
-
26
-
-
84974670913
-
Structure and Torsional Dynamics of the Water Octamer from THz Laser Spectroscopy near 215 μm
-
Cole, W. T. S.; Farrell, J. D.; Wales, D. J.; Saykally, R. J. Structure and Torsional Dynamics of the Water Octamer from THz Laser Spectroscopy near 215 μm Science 2016, 352, 1194-1197 10.1126/science.aad8625
-
(2016)
Science
, vol.352
, pp. 1194-1197
-
-
Cole, W.T.S.1
Farrell, J.D.2
Wales, D.J.3
Saykally, R.J.4
-
27
-
-
85019636864
-
Monitoring Water Clusters "melt" Through Vibrational Spectroscopy
-
Brown, S. E.; Gotz, A. W.; Cheng, X.; Steele, R. P.; Mandelshtam, V. A.; Paesani, F. Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy J. Am. Chem. Soc. 2017, 139, 7082 10.1021/jacs.7b03143
-
(2017)
J. Am. Chem. Soc.
, vol.139
, pp. 7082
-
-
Brown, S.E.1
Gotz, A.W.2
Cheng, X.3
Steele, R.P.4
Mandelshtam, V.A.5
Paesani, F.6
-
28
-
-
84996921006
-
On the Accuracy of the MB-pol Many-Body Potential for Water: Interaction Energies, Vibrational Frequencies, and Classical Thermodynamic and Dynamical Properties from Clusters to Liquid Water and Ice
-
Reddy, S. K.; Straight, S. C.; Bajaj, P.; Pham, C. H.; Riera, M.; Moberg, D. R.; Morales, M. A.; Knight, C.; Gotz, A. W.; Paesani, F. On the Accuracy of the MB-pol Many-Body Potential for Water: Interaction Energies, Vibrational Frequencies, and Classical Thermodynamic and Dynamical Properties from Clusters to Liquid Water and Ice J. Chem. Phys. 2016, 145, 194504 10.1063/1.4967719
-
(2016)
J. Chem. Phys.
, vol.145
, pp. 194504
-
-
Reddy, S.K.1
Straight, S.C.2
Bajaj, P.3
Pham, C.H.4
Riera, M.5
Moberg, D.R.6
Morales, M.A.7
Knight, C.8
Gotz, A.W.9
Paesani, F.10
-
29
-
-
85017522493
-
Many-Body Interactions in Ice
-
Pham, C. H.; Reddy, S. K.; Chen, K.; Knight, C.; Paesani, F. Many-Body Interactions in Ice J. Chem. Theory Comput. 2017, 13, 1778-1784 10.1021/acs.jctc.6b01248
-
(2017)
J. Chem. Theory Comput.
, vol.13
, pp. 1778-1784
-
-
Pham, C.H.1
Reddy, S.K.2
Chen, K.3
Knight, C.4
Paesani, F.5
-
30
-
-
84924368780
-
Infrared and Raman Spectroscopy of Liquid Water through "first-Principles" Many-Body Molecular Dynamics
-
Medders, G. R.; Paesani, F. Infrared and Raman Spectroscopy of Liquid Water through "First-Principles" Many-Body Molecular Dynamics J. Chem. Theory Comput. 2015, 11, 1145-1154 10.1021/ct501131j
-
(2015)
J. Chem. Theory Comput.
, vol.11
, pp. 1145-1154
-
-
Medders, G.R.1
Paesani, F.2
-
31
-
-
84984659029
-
Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics
-
Straight, S. C.; Paesani, F. Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics J. Phys. Chem. B 2016, 120, 8539-8546 10.1021/acs.jpcb.6b02366
-
(2016)
J. Phys. Chem. B
, vol.120
, pp. 8539-8546
-
-
Straight, S.C.1
Paesani, F.2
-
32
-
-
84962045154
-
Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum
-
Medders, G. R.; Paesani, F. Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum J. Am. Chem. Soc. 2016, 138, 3912-3919 10.1021/jacs.6b00893
-
(2016)
J. Am. Chem. Soc.
, vol.138
, pp. 3912-3919
-
-
Medders, G.R.1
Paesani, F.2
-
33
-
-
33645931176
-
Exploiting the Isomorphism between Quantum-Theory and Classical Statistical-Mechanics of Polyatomic Fluids
-
Chandler, D.; Wolynes, P. G. Exploiting the Isomorphism between Quantum-Theory and Classical Statistical-Mechanics of Polyatomic Fluids J. Chem. Phys. 1981, 74, 4078-4095 10.1063/1.441588
-
(1981)
J. Chem. Phys.
, vol.74
, pp. 4078-4095
-
-
Chandler, D.1
Wolynes, P.G.2
-
34
-
-
33748578711
-
Study of an F-Center in Molten KCl
-
Parrinello, M.; Rahman, A. Study of an F-Center in Molten KCl J. Chem. Phys. 1984, 80, 860-867 10.1063/1.446740
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 860-867
-
-
Parrinello, M.1
Rahman, A.2
-
35
-
-
0642311214
-
Path-Integral Centroid Methods in Quantum Statistical Mechanics and Dynamics
-
Voth, G. A. Path-Integral Centroid Methods in Quantum Statistical Mechanics and Dynamics Adv. Chem. Phys. 1996, 93, 135-218 10.1002/9780470141526.ch4
-
(1996)
Adv. Chem. Phys.
, vol.93
, pp. 135-218
-
-
Voth, G.A.1
|