메뉴 건너뛰기




Volumn 118, Issue 45, 2014, Pages 26264-26275

Ice XI: Not That Ferroelectric

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DEPOLARIZATION; ELECTRIC FIELDS; FERROELECTRICITY; MOLECULES; POLARIZATION;

EID: 84924264459     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp510009m     Document Type: Article
Times cited : (40)

References (91)
  • 1
    • 0346735076 scopus 로고
    • 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
    • (1933) J. Chem. Phys. , vol.1 , pp. 515-548
    • Bernal, J.D.1    Fowler, R.H.2
  • 2
    • 33947346630 scopus 로고
    • The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement
    • Pauling, L. The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement J. Am. Chem. Soc. 1935, 57, 2680-2684
    • (1935) J. Am. Chem. Soc. , vol.57 , pp. 2680-2684
    • Pauling, L.1
  • 3
    • 18244367847 scopus 로고
    • Lattice Statistics of Hydrogen Bonded Crystals. I. the Residual Entropy of Ice
    • Nagle, J. F. Lattice Statistics of Hydrogen Bonded Crystals. I. The Residual Entropy of Ice J. Math. Phys. 1966, 7, 1484-1491
    • (1966) J. Math. Phys. , vol.7 , pp. 1484-1491
    • Nagle, J.F.1
  • 4
    • 33947348198 scopus 로고
    • The Entropy of Water and the Third Law of Thermodynamics: The Heat Capacity of Ice from 15 to 273 K
    • Giauque, W. F.; Stout, J. W. The Entropy of Water and the Third Law of Thermodynamics: The Heat Capacity of Ice from 15 to 273 K J. Am. Chem. Soc. 1936, 58, 1144-1150
    • (1936) J. Am. Chem. Soc. , vol.58 , pp. 1144-1150
    • Giauque, W.F.1    Stout, J.W.2
  • 5
    • 0001328794 scopus 로고
    • Dielectric Dispersion and Phase Transition of KOH Doped Ice
    • Kawada, S. Dielectric Dispersion and Phase Transition of KOH Doped Ice J. Phys. Soc. Jpn. 1972, 32, 1442-1442
    • (1972) J. Phys. Soc. Jpn. , vol.32 , pp. 1442-1442
    • Kawada, S.1
  • 6
    • 36849111882 scopus 로고
    • Dielectric Properties of Ice VII. Ice VIII: A New Phase of Ice
    • Whalley, E.; Davidson, D. W.; Heath, J. B. R. Dielectric Properties of Ice VII. Ice VIII: A New Phase of Ice J. Chem. Phys. 1966, 45, 3976-3982
    • (1966) J. Chem. Phys. , vol.45 , pp. 3976-3982
    • Whalley, E.1    Davidson, D.W.2    Heath, J.B.R.3
  • 7
    • 0000547756 scopus 로고
    • Ice IX: An Antiferroelectric Phase Related to Ice III
    • Whalley, E.; Heath, J. B. R.; Davidson, D. W. Ice IX: An Antiferroelectric Phase Related to Ice III J. Chem. Phys. 1968, 48, 2362-2370
    • (1968) J. Chem. Phys. , vol.48 , pp. 2362-2370
    • Whalley, E.1    Heath, J.B.R.2    Davidson, D.W.3
  • 9
    • 0019897435 scopus 로고
    • Phase Transition in KOH-Doped Hexagonal Ice
    • Tajima, Y.; Matsuo, T.; Suga, H. Phase Transition in KOH-Doped Hexagonal Ice Nature 1982, 299, 810-812
    • (1982) Nature , vol.299 , pp. 810-812
    • Tajima, Y.1    Matsuo, T.2    Suga, H.3
  • 10
    • 0021617562 scopus 로고
    • Calorimetric Study of Phase Transition in Hexagonal Ice Doped with Alkali Hydroxides
    • Tajima, Y.; Matsuo, T.; Suga, H. Calorimetric Study of Phase Transition in Hexagonal Ice Doped with Alkali Hydroxides J. Phys. Chem. Solids 1984, 45, 1135-1144
    • (1984) J. Phys. Chem. Solids , vol.45 , pp. 1135-1144
    • Tajima, Y.1    Matsuo, T.2    Suga, H.3
  • 11
    • 0022519760 scopus 로고
    • Calorimetric Study of a Phase Transition in D2O Ice Ih Doped with KOD: Ice XI
    • Matsuo, T.; Tajima, Y.; Suga, H. Calorimetric Study of a Phase Transition in D2O Ice Ih Doped with KOD: Ice XI J. Phys. Chem. Solids 1986, 47, 165-173
    • (1986) J. Phys. Chem. Solids , vol.47 , pp. 165-173
    • Matsuo, T.1    Tajima, Y.2    Suga, H.3
  • 13
    • 36549101823 scopus 로고
    • A Determination of the Crystal Structure of Ice XI
    • Howe, R.; Whitworth, R. W. A Determination of the Crystal Structure of Ice XI J. Chem. Phys. 1989, 90, 4450-4453
    • (1989) J. Chem. Phys. , vol.90 , pp. 4450-4453
    • Howe, R.1    Whitworth, R.W.2
  • 16
    • 71949113663 scopus 로고    scopus 로고
    • Laboratory Measurements of Infrared Absorption Spectra of Hydrogen-Ordered Ice: A Step to the Exploration of Ice XI in Space
    • Arakawa, M.; Kagi, H.; Fukazawa, H. Laboratory Measurements of Infrared Absorption Spectra of Hydrogen-Ordered Ice: A Step to the Exploration of Ice XI in Space Astrophys. J., Suppl. S. 2009, 184, 361-365
    • (2009) Astrophys. J., Suppl. S. , vol.184 , pp. 361-365
    • Arakawa, M.1    Kagi, H.2    Fukazawa, H.3
  • 17
    • 77952105337 scopus 로고    scopus 로고
    • Annealing Effects on Hydrogen Ordering in KOD-doped Ice Observed Using Neutron Diffraction
    • Arakawa, M.; Kagi, H.; Fukazawa, H. Annealing Effects on Hydrogen Ordering in KOD-doped Ice Observed Using Neutron Diffraction J. Mol. Struct. 2010, 972, 111-114
    • (2010) J. Mol. Struct. , vol.972 , pp. 111-114
    • Arakawa, M.1    Kagi, H.2    Fukazawa, H.3
  • 19
    • 0001615940 scopus 로고    scopus 로고
    • A High Resolution Neutron Powder Diffraction Study of D2O Ice XI
    • Line, C. M. B.; Whitworth, R. W. A High Resolution Neutron Powder Diffraction Study of D2O Ice XI J. Chem. Phys. 1996, 104, 10008-10013
    • (1996) J. Chem. Phys. , vol.104 , pp. 10008-10013
    • Line, C.M.B.1    Whitworth, R.W.2
  • 20
    • 0023307398 scopus 로고
    • The Possible Ordered Structures of Ice Ih
    • Howe, R. The Possible Ordered Structures of Ice Ih J. Phys., Colloq. 1987, 48 (C1) 599-604
    • (1987) J. Phys., Colloq. , vol.48 , Issue.C1 , pp. 599-604
    • Howe, R.1
  • 22
    • 0031558360 scopus 로고    scopus 로고
    • Thermally-Stimulated Depolarization Studies of the Ice XI-Ice Ih Phase Transition
    • Jackson, S. M.; Whitworth, R. W. Thermally-Stimulated Depolarization Studies of the Ice XI-Ice Ih Phase Transition J. Phys. Chem. B 1997, 101, 6177-6179
    • (1997) J. Phys. Chem. B , vol.101 , pp. 6177-6179
    • Jackson, S.M.1    Whitworth, R.W.2
  • 23
    • 36749105245 scopus 로고
    • Study of the Low-Temperature Transition in Ice Ih by Thermally Stimulated Depolarization Measurements
    • Johari, G. P.; Jones, S. J. Study of the Low-Temperature Transition in Ice Ih by Thermally Stimulated Depolarization Measurements J. Chem. Phys. 1975, 62, 4213-4223
    • (1975) J. Chem. Phys. , vol.62 , pp. 4213-4223
    • Johari, G.P.1    Jones, S.J.2
  • 26
    • 0015475656 scopus 로고
    • Spontaneous Polarization of Condensing Carbon Monoxide and Other Gases with an Electrical Dipole Moment
    • Kutzner, K. Spontaneous Polarization of Condensing Carbon Monoxide and Other Gases with an Electrical Dipole Moment Thin Solid Films 1972, 14, 49-61
    • (1972) Thin Solid Films , vol.14 , pp. 49-61
    • Kutzner, K.1
  • 27
    • 36749108887 scopus 로고
    • Electrical Effects during Condensation and Phase Transitions of Ice
    • Onsager, L.; Staebler, D. L.; Mascarenhas, S. Electrical Effects during Condensation and Phase Transitions of Ice J. Chem. Phys. 1978, 68, 3823-3828
    • (1978) J. Chem. Phys. , vol.68 , pp. 3823-3828
    • Onsager, L.1    Staebler, D.L.2    Mascarenhas, S.3
  • 29
    • 17044381773 scopus 로고    scopus 로고
    • Sticky Ice Grains Aid Planet Formation: Unusual Properties of CryogenicWater Ice
    • Wang, H.; Bell, R. C.; Iedema, M. J.; Tsekouras, A. A.; Cowin, J. P. Sticky Ice Grains Aid Planet Formation: Unusual Properties of CryogenicWater Ice Astrophys. J. 2005, 620, 1027-1032
    • (2005) Astrophys. J. , vol.620 , pp. 1027-1032
    • Wang, H.1    Bell, R.C.2    Iedema, M.J.3    Tsekouras, A.A.4    Cowin, J.P.5
  • 30
    • 33745142219 scopus 로고    scopus 로고
    • Proton Ordering Energetics in Ice Phases
    • Tribello, G. A.; Slater, B. Proton Ordering Energetics in Ice Phases Chem. Phys. Lett. 2006, 425, 246-250
    • (2006) Chem. Phys. Lett. , vol.425 , pp. 246-250
    • Tribello, G.A.1    Slater, B.2
  • 31
    • 6944247700 scopus 로고    scopus 로고
    • Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies
    • Hirsch, T. K.; Ojamäe, L. Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies J. Phys. Chem. B 2004, 108, 15856-15864
    • (2004) J. Phys. Chem. B , vol.108 , pp. 15856-15864
    • Hirsch, T.K.1    Ojamäe, L.2
  • 32
    • 19844368947 scopus 로고    scopus 로고
    • Proton Ordered Cubic and Hexagonal Periodic Models of Ordinary Ice
    • Casassa, S.; Calatayud, M.; Doll, K.; Minot, C.; Pisani, C. Proton Ordered Cubic and Hexagonal Periodic Models of Ordinary Ice Chem. Phys. Lett. 2005, 409, 110-117
    • (2005) Chem. Phys. Lett. , vol.409 , pp. 110-117
    • Casassa, S.1    Calatayud, M.2    Doll, K.3    Minot, C.4    Pisani, C.5
  • 33
    • 18244401932 scopus 로고    scopus 로고
    • Hydrogen-Bond Topology and the Ice VII/VIII and Ice i h /XI Proton-Ordering Phase Transitions
    • Singer, S. J.; Kuo, J.-L.; Hirsch, T. K.; Knight, C.; Ojamäe, L.; Klein, M. L. Hydrogen-Bond Topology and the Ice VII/VIII and Ice I h /XI Proton-Ordering Phase Transitions Phys. Rev. Lett. 2005, 94 135701
    • (2005) Phys. Rev. Lett. , vol.94 , pp. 135701
    • Singer, S.J.1    Kuo, J.-L.2    Hirsch, T.K.3    Knight, C.4    Ojamäe, L.5    Klein, M.L.6
  • 34
    • 65249104598 scopus 로고    scopus 로고
    • DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice
    • Erba, A.; Casassa, S.; Maschio, L.; Pisani, C. DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice J. Phys. Chem. B 2009, 113, 2347-2354
    • (2009) J. Phys. Chem. B , vol.113 , pp. 2347-2354
    • Erba, A.1    Casassa, S.2    Maschio, L.3    Pisani, C.4
  • 36
    • 80054034619 scopus 로고    scopus 로고
    • Predicting the Hydrogen Bond Ordered Structures of Ice Ih, II, III, VI and Ice VII: DFT Methods with Localized Based Set
    • Fan, X.; Bing, D.; Zhang, J.; Shen, Z.; Kuo, J.-L. Predicting the Hydrogen Bond Ordered Structures of Ice Ih, II, III, VI and Ice VII: DFT Methods with Localized Based Set Comput. Mater. Sci. 2010, 49, S170-S175
    • (2010) Comput. Mater. Sci. , vol.49 , pp. 170-S175
    • Fan, X.1    Bing, D.2    Zhang, J.3    Shen, Z.4    Kuo, J.-L.5
  • 37
    • 79958201831 scopus 로고    scopus 로고
    • Role of Nonlocal Exchange in Molecular Crystals: The Case of Two Proton-ordered Phases of Ice
    • Labat, F.; Pouchan, C.; Adamo, C.; Scuseria, G. E. Role of Nonlocal Exchange in Molecular Crystals: The Case of Two Proton-ordered Phases of Ice J. Comput. Chem. 2011, 32, 2177-2185
    • (2011) J. Comput. Chem. , vol.32 , pp. 2177-2185
    • Labat, F.1    Pouchan, C.2    Adamo, C.3    Scuseria, G.E.4
  • 38
    • 84902515490 scopus 로고    scopus 로고
    • Ab Initio Investigation of Electronic and Vibrational Contributions to Linear and Nonlinear Dielectric Properties of Ice
    • Casassa, S.; Baima, J.; Mahmoud, A.; Kirtman, B. Ab Initio Investigation of Electronic and Vibrational Contributions to Linear and Nonlinear Dielectric Properties of Ice J. Chem. Phys. 2014, 140 224702
    • (2014) J. Chem. Phys. , vol.140 , pp. 224702
    • Casassa, S.1    Baima, J.2    Mahmoud, A.3    Kirtman, B.4
  • 39
    • 0030567419 scopus 로고    scopus 로고
    • Proton-Ordered Ice Structures at Zero Pressure. A Quantum-Mechanical Investigation
    • Pisani, C.; Casassa, S.; Ugliengo, P. Proton-Ordered Ice Structures at Zero Pressure. A Quantum-Mechanical Investigation Chem. Phys. Lett. 1996, 253, 201-208
    • (1996) Chem. Phys. Lett. , vol.253 , pp. 201-208
    • Pisani, C.1    Casassa, S.2    Ugliengo, P.3
  • 40
    • 0006629675 scopus 로고    scopus 로고
    • Proton-Ordered Models of Ordinary Ice for Quantum- Mechanical Studies
    • Casassa, S.; Ugliengo, P.; Pisani, C. Proton-Ordered Models of Ordinary Ice for Quantum- Mechanical Studies J. Chem. Phys. 1997, 106, 8030-8040
    • (1997) J. Chem. Phys. , vol.106 , pp. 8030-8040
    • Casassa, S.1    Ugliengo, P.2    Pisani, C.3
  • 41
    • 0001786236 scopus 로고
    • Simulation of Electrostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants
    • de Leeuw, S. W.; Perram, J. W.; Smith, E. R. Simulation of Electrostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants Proc. R. Soc. A 1980, 373, 27-56
    • (1980) Proc. R. Soc. A , vol.373 , pp. 27-56
    • De Leeuw, S.W.1    Perram, J.W.2    Smith, E.R.3
  • 42
    • 84892718009 scopus 로고    scopus 로고
    • Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory
    • Schönherr, M.; Slater, B.; Hutter, J.; VandeVondele, J. Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory J. Phys. Chem. B 2014, 118, 590-596
    • (2014) J. Phys. Chem. B , vol.118 , pp. 590-596
    • Schönherr, M.1    Slater, B.2    Hutter, J.3    Vandevondele, J.4
  • 43
    • 0031549337 scopus 로고    scopus 로고
    • Electrostatics of Proton Arrangements in Ice Ic
    • Lekner, J. Electrostatics of Proton Arrangements in Ice Ic Physica B (Amsterdam, Neth.) 1997, 240, 263-272
    • (1997) Physica B (Amsterdam, Neth.) , vol.240 , pp. 263-272
    • Lekner, J.1
  • 44
    • 0032115063 scopus 로고    scopus 로고
    • Energetics of Hydrogen Ordering in Ice
    • Lekner, J. Energetics of Hydrogen Ordering in Ice Physica B (Amsterdam, Neth.) 1998, 252, 149-159
    • (1998) Physica B (Amsterdam, Neth.) , vol.252 , pp. 149-159
    • Lekner, J.1
  • 46
  • 47
    • 84865156884 scopus 로고    scopus 로고
    • Role of Proton Ordering in Adsorption Preference of Polar Molecule on Ice Surface
    • Sun, Z.; Pan, D.; Xu, L.; Wang, E. Role of Proton Ordering in Adsorption Preference of Polar Molecule on Ice Surface Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 13177-13181
    • (2012) Proc. Natl. Acad. Sci. U.S.A. , vol.109 , pp. 13177-13181
    • Sun, Z.1    Pan, D.2    Xu, L.3    Wang, E.4
  • 48
    • 0001551892 scopus 로고    scopus 로고
    • Ab Initio Study of HCl and HF Interaction with Crystalline Ice. I. Physical Adsorption
    • Bussolin, G.; Casassa, S.; Pisani, C.; Ugliengo, P. Ab Initio Study of HCl and HF Interaction with Crystalline Ice. I. Physical Adsorption J. Chem. Phys. 1998, 108, 9516-9528
    • (1998) J. Chem. Phys. , vol.108 , pp. 9516-9528
    • Bussolin, G.1    Casassa, S.2    Pisani, C.3    Ugliengo, P.4
  • 50
    • 0000492756 scopus 로고
    • Structure and Properties of Ice
    • Bjerrum, N. Structure and Properties of Ice Science 1952, 115, 385-390
    • (1952) Science , vol.115 , pp. 385-390
    • Bjerrum, N.1
  • 53
    • 36149043992 scopus 로고
    • The Stability of Ionic Crystal Surfaces
    • Tasker, P. W. The Stability of Ionic Crystal Surfaces J. Phys. C: Solid State Phys. 1979, 12, 4977-4984
    • (1979) J. Phys. C: Solid State Phys. , vol.12 , pp. 4977-4984
    • Tasker, P.W.1
  • 54
    • 0000988125 scopus 로고    scopus 로고
    • Molecular Multipole Moments of Water Molecules in Ice Ih
    • Batista, E. R.; Xantheas, S. S.; Jónsson, H. Molecular Multipole Moments of Water Molecules in Ice Ih J. Chem. Phys. 1998, 109, 4546-4551
    • (1998) J. Chem. Phys. , vol.109 , pp. 4546-4551
    • Batista, E.R.1    Xantheas, S.S.2    Jónsson, H.3
  • 55
    • 33646797073 scopus 로고    scopus 로고
    • Hydrogen Bond Topology and the Ice VII/VIII and Ih/XI Proton Ordering Phase Transitions
    • Knight, C.; Singer, S. J.; Kuo, J.-L.; Hirsch, T. K.; Ojamäe, L.; Klein, M. L. Hydrogen Bond Topology and the Ice VII/VIII and Ih/XI Proton Ordering Phase Transitions Phys. Rev. E 2006, 73 056113
    • (2006) Phys. Rev. e , vol.73 , pp. 056113
    • Knight, C.1    Singer, S.J.2    Kuo, J.-L.3    Hirsch, T.K.4    Ojamäe, L.5    Klein, M.L.6
  • 56
    • 0001671054 scopus 로고
    • Periodic Boundary Conditions in Ab Initio Calculations
    • Makov, G.; Payne, M. C. Periodic Boundary Conditions in Ab Initio Calculations Phys. Rev. B 1995, 51, 4014-4022
    • (1995) Phys. Rev. B , vol.51 , pp. 4014-4022
    • Makov, G.1    Payne, M.C.2
  • 57
    • 0037048416 scopus 로고    scopus 로고
    • First-Principles Approach to Insulators in Finite Electric Fields
    • Souza, I.; Íñiguez, J.; Vanderbilt, D. First-Principles Approach to Insulators in Finite Electric Fields Phys. Rev. Lett. 2002, 89 117602
    • (2002) Phys. Rev. Lett. , vol.89 , pp. 117602
    • Souza, I.1    Íñiguez, J.2    Vanderbilt, D.3
  • 59
    • 63849228722 scopus 로고    scopus 로고
    • Electric Displacement as the Fundamental Variable in Electronic-Structure Calculations
    • Stengel, M.; Spaldin, N. A.; Vanderbilt, D. Electric Displacement as the Fundamental Variable in Electronic-Structure Calculations Nat. Phys. 2009, 5, 304-308
    • (2009) Nat. Phys. , vol.5 , pp. 304-308
    • Stengel, M.1    Spaldin, N.A.2    Vanderbilt, D.3
  • 60
    • 0001048838 scopus 로고    scopus 로고
    • Dipole Correction for Surface Supercell Calculations
    • Bengtsson, L. Dipole Correction for Surface Supercell Calculations Phys. Rev. B 1999, 59, 12301-12304
    • (1999) Phys. Rev. B , vol.59 , pp. 12301-12304
    • Bengtsson, L.1
  • 61
    • 0009485123 scopus 로고    scopus 로고
    • A Reciprocal Space Based Method for Treating Long Range Interactions in Ab Initio and Force-field-based Calculations in Clusters
    • Martyna, G. J.; Tuckerman, M. E. A Reciprocal Space Based Method for Treating Long Range Interactions in Ab Initio and Force-field-based Calculations in Clusters J. Chem. Phys. 1999, 110, 2810-2821
    • (1999) J. Chem. Phys. , vol.110 , pp. 2810-2821
    • Martyna, G.J.1    Tuckerman, M.E.2
  • 62
    • 0001691292 scopus 로고    scopus 로고
    • Unit Cells for the Simulation of Hexagonal Ice
    • Hayward, J. A.; Reimers, J. R. Unit Cells for the Simulation of Hexagonal Ice J. Chem. Phys. 1997, 106, 1518-1529
    • (1997) J. Chem. Phys. , vol.106 , pp. 1518-1529
    • Hayward, J.A.1    Reimers, J.R.2
  • 63
    • 15344345714 scopus 로고    scopus 로고
    • Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach
    • VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach Comput. Phys. Commun. 2005, 167, 103-128
    • (2005) Comput. Phys. Commun. , vol.167 , pp. 103-128
    • Vandevondele, J.1    Krack, M.2    Mohamed, F.3    Parrinello, M.4    Chassaing, T.5    Hutter, J.6
  • 64
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 65
    • 34648843516 scopus 로고    scopus 로고
    • Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases
    • VandeVondele, J.; Hutter, J. Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases J. Chem. Phys. 2007, 127 114105
    • (2007) J. Chem. Phys. , vol.127 , pp. 114105
    • Vandevondele, J.1    Hutter, J.2
  • 66
    • 0000160164 scopus 로고    scopus 로고
    • Separable Dual-space Gaussian Pseudopotentials
    • Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
    • (1996) Phys. Rev. B , vol.54 , pp. 1703-1710
    • Goedecker, S.1    Teter, M.2    Hutter, J.3
  • 67
    • 77951680464 scopus 로고    scopus 로고
    • A Consistent and Accurate ab initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
    • Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate ab initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132 154104
    • (2010) J. Chem. Phys. , vol.132 , pp. 154104
    • Grimme, S.1    Antony, J.2    Ehrlich, S.3    Krieg, H.4
  • 68
    • 84896278735 scopus 로고    scopus 로고
    • Configurational Entropy in Ice Nanosystems: Tools for Structure Generation and Screening
    • Parkkinen, P.; Riikonen, S.; Halonen, L. Configurational Entropy in Ice Nanosystems: Tools for Structure Generation and Screening J. Chem. Theory Comput. 2014, 10, 1256-1264
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 1256-1264
    • Parkkinen, P.1    Riikonen, S.2    Halonen, L.3
  • 69
    • 84937713012 scopus 로고    scopus 로고
    • Ice Package. A General Purpose Program for Proton Configuration Generation and Analysis. Available at
    • Ice Package. A General Purpose Program for Proton Configuration Generation and Analysis. Available at http://www.pauliparkkinen.com/ice-package.
  • 70
    • 84996203665 scopus 로고
    • Surface Structure of Water and Ice
    • Fletcher, N. H. Surface Structure of Water and Ice Philos. Mag. 1968, 18, 1287-1300
    • (1968) Philos. Mag. , vol.18 , pp. 1287-1300
    • Fletcher, N.H.1
  • 71
    • 0037460520 scopus 로고    scopus 로고
    • Short H-bonds and Spontaneous Selfdissociation in (H2O)20: Effects of H-bond Topology
    • Kuo, J.; Ciobanu, C.; Ojamae, L.; Shavitt, I.; Singer, S. Short H-bonds and Spontaneous Selfdissociation in (H2O)20: Effects of H-bond Topology J. Chem. Phys. 2003, 118, 3583-3588
    • (2003) J. Chem. Phys. , vol.118 , pp. 3583-3588
    • Kuo, J.1    Ciobanu, C.2    Ojamae, L.3    Shavitt, I.4    Singer, S.5
  • 72
    • 84885200171 scopus 로고    scopus 로고
    • (H2O)20 Water Clusters at Finite Temperatures
    • Parkkinen, P.; Riikonen, S.; Halonen, L. (H2O)20 Water Clusters at Finite Temperatures J. Phys. Chem. A 2013, 117, 9985-9998
    • (2013) J. Phys. Chem. A , vol.117 , pp. 9985-9998
    • Parkkinen, P.1    Riikonen, S.2    Halonen, L.3
  • 73
    • 33748969865 scopus 로고    scopus 로고
    • Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
    • Marx, D. Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations ChemPhysChem 2006, 7, 1848-1870
    • (2006) ChemPhysChem , vol.7 , pp. 1848-1870
    • Marx, D.1
  • 75
    • 0034318882 scopus 로고    scopus 로고
    • Mechanism of Fast Proton Transfer in Ice: Potential Energy Surface and Reaction Coordinate Analyses
    • Kobayashi, C.; Saito, S.; Ohmine, I. Mechanism of Fast Proton Transfer in Ice: Potential Energy Surface and Reaction Coordinate Analyses J. Chem. Phys. 2000, 113, 9090-9100
    • (2000) J. Chem. Phys. , vol.113 , pp. 9090-9100
    • Kobayashi, C.1    Saito, S.2    Ohmine, I.3
  • 76
    • 84868532996 scopus 로고    scopus 로고
    • Global Minima of Protonated Water Clusters (H2O)20H+ Revisited
    • Parkkinen, P.; Riikonen, S.; Halonen, L. Global Minima of Protonated Water Clusters (H2O)20H+ Revisited J. Phys. Chem. A 2012, 116, 10826-10835
    • (2012) J. Phys. Chem. A , vol.116 , pp. 10826-10835
    • Parkkinen, P.1    Riikonen, S.2    Halonen, L.3
  • 77
    • 84879224317 scopus 로고    scopus 로고
    • Ionization of Nitric Acid on Crystalline Ice: The Role of Defects and Collective Proton Movement
    • Riikonen, S.; Parkkinen, P.; Halonen, L.; Gerber, R. B. Ionization of Nitric Acid on Crystalline Ice: The Role of Defects and Collective Proton Movement J. Phys. Chem. Lett. 2013, 4, 1850-1855
    • (2013) J. Phys. Chem. Lett. , vol.4 , pp. 1850-1855
    • Riikonen, S.1    Parkkinen, P.2    Halonen, L.3    Gerber, R.B.4
  • 79
    • 0035828367 scopus 로고    scopus 로고
    • Mechanism of Proton Transfer in Ice. II. Hydration, Modes, and Transport
    • Kobayashi, C.; Saito, S.; Ohmine, I. Mechanism of Proton Transfer in Ice. II. Hydration, Modes, and Transport J. Chem. Phys. 2001, 115, 4742-4749
    • (2001) J. Chem. Phys. , vol.115 , pp. 4742-4749
    • Kobayashi, C.1    Saito, S.2    Ohmine, I.3
  • 80
    • 34347325080 scopus 로고    scopus 로고
    • Substitutional NaCl Hydration in Ice
    • Feibelman, P. J. Substitutional NaCl Hydration in Ice Phys. Rev. B 2007, 75 214113
    • (2007) Phys. Rev. B , vol.75 , pp. 214113
    • Feibelman, P.J.1
  • 81
    • 80052073348 scopus 로고    scopus 로고
    • Segregation of Hydroxide Ions to an Ice Surface
    • Kim, S.; Park, E.; Kang, H. Segregation of Hydroxide Ions to an Ice Surface J. Chem. Phys. 2011, 135 074703
    • (2011) J. Chem. Phys. , vol.135 , pp. 074703
    • Kim, S.1    Park, E.2    Kang, H.3
  • 82
    • 84872074297 scopus 로고    scopus 로고
    • Hydration Structure of Salt Solutions from Ab Initio Molecular Dynamics
    • Bankura, A.; Carnevale, V.; Klein, M. L. Hydration Structure of Salt Solutions from Ab Initio Molecular Dynamics J. Chem. Phys. 2013, 138 014501
    • (2013) J. Chem. Phys. , vol.138 , pp. 014501
    • Bankura, A.1    Carnevale, V.2    Klein, M.L.3
  • 83
  • 87
    • 33144485403 scopus 로고    scopus 로고
    • Water Adsorption on Hydroxylated α-quartz (0001) Surfaces: From Monomer to Flat Bilayer
    • Yang, J.; Wang, E. G. Water Adsorption on Hydroxylated α-quartz (0001) Surfaces: From Monomer to Flat Bilayer Phys. Rev. B 2006, 73 035406
    • (2006) Phys. Rev. B , vol.73 , pp. 035406
    • Yang, J.1    Wang, E.G.2
  • 88
    • 80455149722 scopus 로고    scopus 로고
    • Water Thin Film-Silica Interaction on α-quartz (0001) Surfaces
    • Chen, Y.-W.; Chu, I.-H.; Wang, Y.; Cheng, H.-P. Water Thin Film-Silica Interaction on α-quartz (0001) Surfaces Phys. Rev. B 2011, 84 155444
    • (2011) Phys. Rev. B , vol.84 , pp. 155444
    • Chen, Y.-W.1    Chu, I.-H.2    Wang, Y.3    Cheng, H.-P.4
  • 90
    • 61549113479 scopus 로고    scopus 로고
    • Ferroelectric Ordering in Ice Nanotubes Confined in Carbon Nanotubes
    • Luo, C.; Fa, W.; Zhou, J.; Dong, J.; Zeng, X. C. Ferroelectric Ordering in Ice Nanotubes Confined in Carbon Nanotubes Nano Lett. 2008, 8, 2607-2612
    • (2008) Nano Lett. , vol.8 , pp. 2607-2612
    • Luo, C.1    Fa, W.2    Zhou, J.3    Dong, J.4    Zeng, X.C.5
  • 91
    • 66949178617 scopus 로고    scopus 로고
    • Dielectric Properties of Water inside Single-Walled Carbon Nanotubes
    • Mikami, F.; Matsuda, K.; Kataura, H.; Maniwa, Y. Dielectric Properties of Water inside Single-Walled Carbon Nanotubes ACS Nano 2009, 3, 1279-1287
    • (2009) ACS Nano , vol.3 , pp. 1279-1287
    • Mikami, F.1    Matsuda, K.2    Kataura, H.3    Maniwa, Y.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.