-
1
-
-
11744384413
-
The Grotthuss mechanism
-
Agmon N. The Grotthuss mechanism. Chem. Phys. Lett. 244 (1995) 456-462
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 456-462
-
-
Agmon, N.1
-
2
-
-
0036570261
-
Investigation of hydration and protonic conductivity of H-montmorillonite
-
Aliouane N., Hammouche A., De Doncker R., Telli L., Boutahala M., and Brahimi B. Investigation of hydration and protonic conductivity of H-montmorillonite. Solid State Ionics 148 (2002) 103-110
-
(2002)
Solid State Ionics
, vol.148
, pp. 103-110
-
-
Aliouane, N.1
Hammouche, A.2
De Doncker, R.3
Telli, L.4
Boutahala, M.5
Brahimi, B.6
-
3
-
-
84962448775
-
Adsorption of organic substances on broken clay surfaces: a quantum chemical study
-
Aquino A.J.A., Tunega D., Haberhauer G., Gerzabek M.H., and Lischka H. Adsorption of organic substances on broken clay surfaces: a quantum chemical study. J. Comput. Chem. 24 15 (2003) 1853-1863
-
(2003)
J. Comput. Chem.
, vol.24
, Issue.15
, pp. 1853-1863
-
-
Aquino, A.J.A.1
Tunega, D.2
Haberhauer, G.3
Gerzabek, M.H.4
Lischka, H.5
-
4
-
-
0142247294
-
Structure and dynamics of the interlayer water in an uncharged 2: 1 clay
-
Arab M., Bougeard D., and Smirnov K.S. Structure and dynamics of the interlayer water in an uncharged 2: 1 clay. Phys. Chem. Chem. Phys. 5 20 (2003) 4699-4707
-
(2003)
Phys. Chem. Chem. Phys.
, vol.5
, Issue.20
, pp. 4699-4707
-
-
Arab, M.1
Bougeard, D.2
Smirnov, K.S.3
-
5
-
-
0346934847
-
Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics
-
Asthagiri D., Pratt L.R., and Kress J.D. Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics. Phys. Rev. E 68 (2003) 041505
-
(2003)
Phys. Rev. E
, vol.68
, pp. 041505
-
-
Asthagiri, D.1
Pratt, L.R.2
Kress, J.D.3
-
6
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38 6 (1988) 3098-3100
-
(1988)
Phys. Rev. A
, vol.38
, Issue.6
, pp. 3098-3100
-
-
Becke, A.D.1
-
7
-
-
0034688337
-
Dynamics of supercooled water in confined geometry
-
Bergman R., and Swenson J. Dynamics of supercooled water in confined geometry. Nature 403 (2000) 283-286
-
(2000)
Nature
, vol.403
, pp. 283-286
-
-
Bergman, R.1
Swenson, J.2
-
8
-
-
0035015055
-
In situ atomic force microscopy study of hectorite and nontronite dissolution: implications for phyllosilicate edge surface structures and dissolution mechanisms
-
Bickmore B.R., Bosbach D., Hochella M.F., Charlet L., and Rufe E. In situ atomic force microscopy study of hectorite and nontronite dissolution: implications for phyllosilicate edge surface structures and dissolution mechanisms. Am. Mineral. 86 (2001) 411-423
-
(2001)
Am. Mineral.
, vol.86
, pp. 411-423
-
-
Bickmore, B.R.1
Bosbach, D.2
Hochella, M.F.3
Charlet, L.4
Rufe, E.5
-
9
-
-
0042739434
-
Ab initio determination of edge surface structures for dioctahedral 2:1 phyllosilicates: implications for acid-base for reactivity
-
Bickmore B.R., Rosso K.M., Nagy K.L., Cygan R.T., and Tadanier C.J. Ab initio determination of edge surface structures for dioctahedral 2:1 phyllosilicates: implications for acid-base for reactivity. Clay. Clay Miner. 51 4 (2003) 359-371
-
(2003)
Clay. Clay Miner.
, vol.51
, Issue.4
, pp. 359-371
-
-
Bickmore, B.R.1
Rosso, K.M.2
Nagy, K.L.3
Cygan, R.T.4
Tadanier, C.J.5
-
10
-
-
0000136653
-
Molecular modeling of clay hydration: a study of hysteresis loops in the swelling curves of sodium montmorillonites
-
Boek E.S., Coveney P.V., and Skipper N.T. Molecular modeling of clay hydration: a study of hysteresis loops in the swelling curves of sodium montmorillonites. Langmuir 11 12 (1995) 4629-4631
-
(1995)
Langmuir
, vol.11
, Issue.12
, pp. 4629-4631
-
-
Boek, E.S.1
Coveney, P.V.2
Skipper, N.T.3
-
11
-
-
0029555011
-
Monte Carlo molecular modeling studies of hydrated Li-, Na-, and K-Smectites: understanding the role of potassium as a clay swelling inhibitor
-
Boek E.S., Coveney P.V., and Skipper N.T. Monte Carlo molecular modeling studies of hydrated Li-, Na-, and K-Smectites: understanding the role of potassium as a clay swelling inhibitor. J. Am. Chem. Soc. 117 50 (1995) 12608-12617
-
(1995)
J. Am. Chem. Soc.
, vol.117
, Issue.50
, pp. 12608-12617
-
-
Boek, E.S.1
Coveney, P.V.2
Skipper, N.T.3
-
12
-
-
0037431355
-
Ab initio molecular dynamics study of the hydration of a sodium smectite clay
-
Boek E.S., and Sprik M. Ab initio molecular dynamics study of the hydration of a sodium smectite clay. J. Phys. Chem. B 107 14 (2003) 3251-3256
-
(2003)
J. Phys. Chem. B
, vol.107
, Issue.14
, pp. 3251-3256
-
-
Boek, E.S.1
Sprik, M.2
-
13
-
-
0001036167
-
Ab-initio total energy study of uncharged 2:1 clays and their interaction with water
-
Bridgeman C.H., Buckingham A.D., Skipper N.T., and Payne M.C. Ab-initio total energy study of uncharged 2:1 clays and their interaction with water. Mol. Phys. 89 3 (1996) 879-889
-
(1996)
Mol. Phys.
, vol.89
, Issue.3
, pp. 879-889
-
-
Bridgeman, C.H.1
Buckingham, A.D.2
Skipper, N.T.3
Payne, M.C.4
-
14
-
-
4243606192
-
Unified approach for molecular dynamics and density-functional theory
-
Car R., and Parrinello M. Unified approach for molecular dynamics and density-functional theory. Phys. Rev. Lett. 55 22 (1985) 2471-2474
-
(1985)
Phys. Rev. Lett.
, vol.55
, Issue.22
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
15
-
-
0000470823
-
Computer-simulation of interlayer molecular-structure in sodium montmorillonite hydrates
-
Chang F.R.C., Skipper N.T., and Sposito G. Computer-simulation of interlayer molecular-structure in sodium montmorillonite hydrates. Langmuir 11 7 (1995) 2734-2741
-
(1995)
Langmuir
, vol.11
, Issue.7
, pp. 2734-2741
-
-
Chang, F.R.C.1
Skipper, N.T.2
Sposito, G.3
-
16
-
-
0001442487
-
Monte Carlo and molecular dynamics simulations of interfacial structure in lithium-montmorillonite hydrates
-
Chang F.R.C., Skipper N.T., and Sposito G. Monte Carlo and molecular dynamics simulations of interfacial structure in lithium-montmorillonite hydrates. Langmuir 13 7 (1997) 2074-2082
-
(1997)
Langmuir
, vol.13
, Issue.7
, pp. 2074-2082
-
-
Chang, F.R.C.1
Skipper, N.T.2
Sposito, G.3
-
17
-
-
0032477978
-
Monte Carlo and molecular dynamics simulations of electrical double-layer structure in potassium-montmorillonite hydrates
-
Chang F.R.C., Skipper N.T., and Sposito G. Monte Carlo and molecular dynamics simulations of electrical double-layer structure in potassium-montmorillonite hydrates. Langmuir 14 5 (1998) 1201-1207
-
(1998)
Langmuir
, vol.14
, Issue.5
, pp. 1201-1207
-
-
Chang, F.R.C.1
Skipper, N.T.2
Sposito, G.3
-
18
-
-
0000348206
-
The electrical double layer of a disk-shaped clay mineral particle: effects of electrolyte properties and surface charge density
-
Chang F.R.C., and Sposito G. The electrical double layer of a disk-shaped clay mineral particle: effects of electrolyte properties and surface charge density. J. Colloid Interface Sci. 178 2 (1996) 555-564
-
(1996)
J. Colloid Interface Sci.
, vol.178
, Issue.2
, pp. 555-564
-
-
Chang, F.R.C.1
Sposito, G.2
-
19
-
-
1642333119
-
Effect of exchangeable cation on the swelling property of 2: 1 dioctahedral smectite-a periodic first principle study
-
Chatterjee A., Ebina T., Onodera Y., and Mizukami F. Effect of exchangeable cation on the swelling property of 2: 1 dioctahedral smectite-a periodic first principle study. J. Chem. Phys. 120 7 (2004) 3414-3424
-
(2004)
J. Chem. Phys.
, vol.120
, Issue.7
, pp. 3414-3424
-
-
Chatterjee, A.1
Ebina, T.2
Onodera, Y.3
Mizukami, F.4
-
20
-
-
0001096880
-
Reactivity index scale for interaction of heteroatomic molecules with zeolite framework
-
Chatterjee A., Iwasaki T., and Ebina T. Reactivity index scale for interaction of heteroatomic molecules with zeolite framework. J. Phys. Chem. A 103 15 (1999) 2489-2494
-
(1999)
J. Phys. Chem. A
, vol.103
, Issue.15
, pp. 2489-2494
-
-
Chatterjee, A.1
Iwasaki, T.2
Ebina, T.3
-
21
-
-
0034276040
-
A novel method to correlate layer charge and the catalytic activity of 2: 1 dioctahedral smectite clays in terms of binding the interlayer cation surrounded by monohydrate
-
Chatterjee A., Iwasaki T., and Ebina T. A novel method to correlate layer charge and the catalytic activity of 2: 1 dioctahedral smectite clays in terms of binding the interlayer cation surrounded by monohydrate. J. Phys. Chem. A 104 35 (2000) 8216-8223
-
(2000)
J. Phys. Chem. A
, vol.104
, Issue.35
, pp. 8216-8223
-
-
Chatterjee, A.1
Iwasaki, T.2
Ebina, T.3
-
22
-
-
33645659785
-
Ab initio study of sorption on pyrophyllite: structure and acidity of the edge sites
-
Churakov S.V. Ab initio study of sorption on pyrophyllite: structure and acidity of the edge sites. J. Phys. Chem. B 110 (2006) 4135-4146
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 4135-4146
-
-
Churakov, S.V.1
-
23
-
-
4143151600
-
Ab initio study of dehydroxylation-carbonation reaction on brucite surface
-
Churakov S.V., Iannuzzi M., and Parrinello M. Ab initio study of dehydroxylation-carbonation reaction on brucite surface. J. Phys. Chem. B 108 31 (2004) 11567-11574
-
(2004)
J. Phys. Chem. B
, vol.108
, Issue.31
, pp. 11567-11574
-
-
Churakov, S.V.1
Iannuzzi, M.2
Parrinello, M.3
-
24
-
-
33846904016
-
-
CPMD, V. Copyright IBM Corp 1990-2004, Copyright MPI fuer Festkoerperforschung Stuttgart 1997-2001".
-
-
-
-
25
-
-
33746924001
-
Quantum effects in liquid water and ice: model dependence
-
de la Pena L.H., and Kusalik P.G. Quantum effects in liquid water and ice: model dependence. J. Chem. Phys. 125 5 (2006) 054512
-
(2006)
J. Chem. Phys.
, vol.125
, Issue.5
, pp. 054512
-
-
de la Pena, L.H.1
Kusalik, P.G.2
-
26
-
-
0026117884
-
Modeling the clay-water interface
-
Delville A. Modeling the clay-water interface. Langmuir 7 3 (1991) 547-555
-
(1991)
Langmuir
, vol.7
, Issue.3
, pp. 547-555
-
-
Delville, A.1
-
27
-
-
11144289718
-
Network equilibration and first-principles liquid water
-
Fernandez-Serra M.V., and Artacho E. Network equilibration and first-principles liquid water. J. Chem. Phys. 121 22 (2004) 11136-11144
-
(2004)
J. Chem. Phys.
, vol.121
, Issue.22
, pp. 11136-11144
-
-
Fernandez-Serra, M.V.1
Artacho, E.2
-
28
-
-
22944471467
-
New insights on the distribution of interlayer water in bi-hydrated smectite from X-ray diffraction profile modeling of 0 0 l reflections
-
Ferrage E., Lanson B., Malikova N., Plancon A., Sakharov B.A., and Drits V.A. New insights on the distribution of interlayer water in bi-hydrated smectite from X-ray diffraction profile modeling of 0 0 l reflections. Chem. Mater. 17 13 (2005) 3499-3512
-
(2005)
Chem. Mater.
, vol.17
, Issue.13
, pp. 3499-3512
-
-
Ferrage, E.1
Lanson, B.2
Malikova, N.3
Plancon, A.4
Sakharov, B.A.5
Drits, V.A.6
-
30
-
-
0942288567
-
Toward assessment of the accuracy of density functional theory for first principle simulations of water
-
Grossman J.C., Schwegler E., Draeger E.W., Gygi F., and Galli G. Toward assessment of the accuracy of density functional theory for first principle simulations of water. J. Chem. Phys. 120 (2004) 300-311
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 300-311
-
-
Grossman, J.C.1
Schwegler, E.2
Draeger, E.W.3
Gygi, F.4
Galli, G.5
-
31
-
-
0037069638
-
Why clays swell
-
Hensen E.J.M., and Smit B. Why clays swell. J. Phys. Chem. B 106 49 (2002) 12664-12667
-
(2002)
J. Phys. Chem. B
, vol.106
, Issue.49
, pp. 12664-12667
-
-
Hensen, E.J.M.1
Smit, B.2
-
32
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg P., and Kohn W. Inhomogeneous electron gas. Phys. Rev. 136 3B (1964) 864-871
-
(1964)
Phys. Rev.
, vol.136
, Issue.3 B
, pp. 864-871
-
-
Hohenberg, P.1
Kohn, W.2
-
33
-
-
0041810451
-
Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics
-
Iannuzzi M., Laio A., and Parrinello M. Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics. Phys. Rev. Lett. 90 23 (2003) 238302-238306
-
(2003)
Phys. Rev. Lett.
, vol.90
, Issue.23
, pp. 238302-238306
-
-
Iannuzzi, M.1
Laio, A.2
Parrinello, M.3
-
34
-
-
0035392665
-
Thermodynamics and structure of molecular clusters in supercritical water
-
Kalinichev A.G., and Churakov S.V. Thermodynamics and structure of molecular clusters in supercritical water. Fluid Phase Equilibria 183-184 (2001) 271-278
-
(2001)
Fluid Phase Equilibria
, vol.183-184
, pp. 271-278
-
-
Kalinichev, A.G.1
Churakov, S.V.2
-
35
-
-
0006276763
-
Structure and hydrogen bonding of liquid water at high hydrostatic pressures: Monte Carlo NPT-ensemble simulations up to 10 kbar
-
Kalinichev A.G., Gorbaty Y.E., and Okhulkov A.V. Structure and hydrogen bonding of liquid water at high hydrostatic pressures: Monte Carlo NPT-ensemble simulations up to 10 kbar. J. Mol. Liquids 82 (1999) 57-72
-
(1999)
J. Mol. Liquids
, vol.82
, pp. 57-72
-
-
Kalinichev, A.G.1
Gorbaty, Y.E.2
Okhulkov, A.V.3
-
36
-
-
11144358506
-
Standard states and activity coefficients of interfacial species
-
Kallay N., Preocanin T., and Zalac S. Standard states and activity coefficients of interfacial species. Langmuir 20 (2004) 2986-2988
-
(2004)
Langmuir
, vol.20
, pp. 2986-2988
-
-
Kallay, N.1
Preocanin, T.2
Zalac, S.3
-
37
-
-
0029730077
-
The swelling of clays: molecular simulations of the hydration of montmorillonit
-
Karaborni S., Smit B., Heidug W., Urai J., and Oort E.v. The swelling of clays: molecular simulations of the hydration of montmorillonit. Science 271 5252 (1996) 1102-1104
-
(1996)
Science
, vol.271
, Issue.5252
, pp. 1102-1104
-
-
Karaborni, S.1
Smit, B.2
Heidug, W.3
Urai, J.4
Oort, E.v.5
-
38
-
-
0042113153
-
Self-consistent equation including exchange and correlation effects
-
Kohn W., and Sham L.J. Self-consistent equation including exchange and correlation effects. Phys. Rev. 140 4A (1965) A1133-A1138
-
(1965)
Phys. Rev.
, vol.140
, Issue.4 A
-
-
Kohn, W.1
Sham, L.J.2
-
39
-
-
4444372137
-
Liquid water from first principles: investigation of different sampling approaches
-
Kuo I.-F.W., Mundy C.J., McGrath M.J., Siepmann J.I., VandeVondele J., Sprik M., Hutter J., Chen B., Klein M.L., Mohamed F., Krack M., and Parrinello M. Liquid water from first principles: investigation of different sampling approaches. J. Phys. Chem. B 108 (2004) 12990-12998
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 12990-12998
-
-
Kuo, I.-F.W.1
Mundy, C.J.2
McGrath, M.J.3
Siepmann, J.I.4
VandeVondele, J.5
Sprik, M.6
Hutter, J.7
Chen, B.8
Klein, M.L.9
Mohamed, F.10
Krack, M.11
Parrinello, M.12
-
40
-
-
0000309285
-
Structure and phase behavior of a model clay dispersion: a molecular-dynamics investigation
-
Kutter S., Hansen J.P., Sprik M., and Boek E. Structure and phase behavior of a model clay dispersion: a molecular-dynamics investigation. J. Chem. Phys. 112 1 (2000) 311-322
-
(2000)
J. Chem. Phys.
, vol.112
, Issue.1
, pp. 311-322
-
-
Kutter, S.1
Hansen, J.P.2
Sprik, M.3
Boek, E.4
-
41
-
-
26544447599
-
"Ab initio" liquid water
-
Laasonen K., Sprik M., Parrinello M., and Car R. "Ab initio" liquid water. J. Chem. Phys. 99 11 (1993) 9080-9089
-
(1993)
J. Chem. Phys.
, vol.99
, Issue.11
, pp. 9080-9089
-
-
Laasonen, K.1
Sprik, M.2
Parrinello, M.3
Car, R.4
-
42
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee C., Yang W., and Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37 2 (1988) 785-789
-
(1988)
Phys. Rev. B
, vol.37
, Issue.2
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
43
-
-
0000509388
-
Single crystal X-Ray refinement of pyrophyllite-1Tc
-
Lee J.H., and Guggenheim S. Single crystal X-Ray refinement of pyrophyllite-1Tc. Am. Mineral. 66 (1981) 350-357
-
(1981)
Am. Mineral.
, vol.66
, pp. 350-357
-
-
Lee, J.H.1
Guggenheim, S.2
-
44
-
-
34547824779
-
A comparison of the structure and dynamics of liquid water at hydrophobic and hydrophylic surfaces-a molecular dynamics simulations study
-
Lee S.H., and Rossky P.J. A comparison of the structure and dynamics of liquid water at hydrophobic and hydrophylic surfaces-a molecular dynamics simulations study. J Chem. Phys. 100 (1994) 3334-3345
-
(1994)
J Chem. Phys.
, vol.100
, pp. 3334-3345
-
-
Lee, S.H.1
Rossky, P.J.2
-
45
-
-
0022059832
-
Thermal reactions of pyrophyllite studied by high resolution solid state Al27 and Si29 nuclear magnetic resonance spectroscopy
-
MacKenzie K.J.D., Brown I.W.M., Meinhold R.H., and Bowden M.E. Thermal reactions of pyrophyllite studied by high resolution solid state Al27 and Si29 nuclear magnetic resonance spectroscopy. J. Am. Ceramic Soc. 68 (1985) 266-272
-
(1985)
J. Am. Ceramic Soc.
, vol.68
, pp. 266-272
-
-
MacKenzie, K.J.D.1
Brown, I.W.M.2
Meinhold, R.H.3
Bowden, M.E.4
-
46
-
-
27144493258
-
Diffusion of water in clays-microscopic simulation and neutron scattering
-
Malikova N., Cadene A., Marry V., Dubois E., Turq P., Zanotti J.M., and Longeville S. Diffusion of water in clays-microscopic simulation and neutron scattering. Chem. Phys. 317 2-3 (2005) 226-235
-
(2005)
Chem. Phys.
, vol.317
, Issue.2-3
, pp. 226-235
-
-
Malikova, N.1
Cadene, A.2
Marry, V.3
Dubois, E.4
Turq, P.5
Zanotti, J.M.6
Longeville, S.7
-
48
-
-
0001256220
-
Ab initio path integral molecular dynamics: basic ideas
-
Marx D., and Parrinello M. Ab initio path integral molecular dynamics: basic ideas. J. Chem. Phys. 104 11 (1996) 4077-4082
-
(1996)
J. Chem. Phys.
, vol.104
, Issue.11
, pp. 4077-4082
-
-
Marx, D.1
Parrinello, M.2
-
49
-
-
4143111227
-
Ab initio simulations of hydroxylation and dehydroxylation reactions at surfaces: amorphous silica and brucite
-
Masini P., and Bernasconi M. Ab initio simulations of hydroxylation and dehydroxylation reactions at surfaces: amorphous silica and brucite. J. Phys. Condensed Matter 13 (2001) 1-12
-
(2001)
J. Phys. Condensed Matter
, vol.13
, pp. 1-12
-
-
Masini, P.1
Bernasconi, M.2
-
50
-
-
0038717680
-
Diffusion of Na-22(+), Sr-85(2+), Cs-134(+) and Co-57(2+) in bentonite clay compacted to different densities: experiments and modeling
-
Molera M., and Eriksen T. Diffusion of Na-22(+), Sr-85(2+), Cs-134(+) and Co-57(2+) in bentonite clay compacted to different densities: experiments and modeling. Radiochimica Acta 90 9-11 (2002) 753-760
-
(2002)
Radiochimica Acta
, vol.90
, Issue.9-11
, pp. 753-760
-
-
Molera, M.1
Eriksen, T.2
-
51
-
-
4344591366
-
Surface structure of thin ice films
-
Nordlund D., Ogasawara H., Wernet P., Nyberg M., Odelius M., Pettersson L.G.M., and Nilsson A. Surface structure of thin ice films. Chem. Phys. Lett. 395 (2004) 161-165
-
(2004)
Chem. Phys. Lett.
, vol.395
, pp. 161-165
-
-
Nordlund, D.1
Ogasawara, H.2
Wernet, P.3
Nyberg, M.4
Odelius, M.5
Pettersson, L.G.M.6
Nilsson, A.7
-
52
-
-
33748776385
-
Stability of K-montmorillonite hydrates: hybrid MC simulations
-
Odriozola G., and Aguilar J.F. Stability of K-montmorillonite hydrates: hybrid MC simulations. J. Chem. Theory Comput. 1 6 (2005) 1211-1220
-
(2005)
J. Chem. Theory Comput.
, vol.1
, Issue.6
, pp. 1211-1220
-
-
Odriozola, G.1
Aguilar, J.F.2
-
53
-
-
11944256577
-
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
-
Payne M.C., Teter M.P., Allan D.C., Arias T.A., and Joannopoulos J.D. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Modern Phys. 64 4 (1992) 1045-1097
-
(1992)
Rev. Modern Phys.
, vol.64
, Issue.4
, pp. 1045-1097
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
54
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew J.P., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77 18 (1996) 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, Issue.18
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
55
-
-
0031141568
-
Proton conductivity and water dynamics in swelling clays
-
Poinsignon C. Proton conductivity and water dynamics in swelling clays. Solid State Ionics 97 (1997) 399-407
-
(1997)
Solid State Ionics
, vol.97
, pp. 399-407
-
-
Poinsignon, C.1
-
57
-
-
4944230287
-
Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II
-
Schwegler E., Grossman J.C., Gygi F., and Galli G. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II. J. Chem. Phys. 121 (2004) 5400-5409
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 5400-5409
-
-
Schwegler, E.1
Grossman, J.C.2
Gygi, F.3
Galli, G.4
-
58
-
-
20844450609
-
Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics
-
Sit P.H.L., and Marzari N. Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics. J. Chem. Phys. 122 20 (2005)
-
(2005)
J. Chem. Phys.
, vol.122
, Issue.20
-
-
Sit, P.H.L.1
Marzari, N.2
-
59
-
-
0034662899
-
The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa
-
Soper A.K. The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa. Chem. Phys. 258 2-3 (2000) 107-460
-
(2000)
Chem. Phys.
, vol.258
, Issue.2-3
, pp. 107-460
-
-
Soper, A.K.1
-
60
-
-
0001372160
-
Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions
-
Spohr E. Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions. J. Chem. Phys. 107 16 (1997) 6342-6348
-
(1997)
J. Chem. Phys.
, vol.107
, Issue.16
, pp. 6342-6348
-
-
Spohr, E.1
-
61
-
-
0000806150
-
Molecular dynamics simulation studies of the density profiles of water between (9-3) Lennard-Jones walls
-
Spohr E. Molecular dynamics simulation studies of the density profiles of water between (9-3) Lennard-Jones walls. J. Chem. Phys. 106 1 (1997) 388-391
-
(1997)
J. Chem. Phys.
, vol.106
, Issue.1
, pp. 388-391
-
-
Spohr, E.1
-
62
-
-
0001723472
-
Ab initio molecular dynamics simulation of liquid water: comparison of three gradient-corrected density functionals
-
Sprik M., Hutter J., and Parrinello M. Ab initio molecular dynamics simulation of liquid water: comparison of three gradient-corrected density functionals. J. Chem. Phys. 105 3 (1996) 1142-1152
-
(1996)
J. Chem. Phys.
, vol.105
, Issue.3
, pp. 1142-1152
-
-
Sprik, M.1
Hutter, J.2
Parrinello, M.3
-
63
-
-
0035872626
-
Molecular simulation of interlayer structure and dynamics in 12.4 angstrom Cs-smectite hydrates
-
Sutton R., and Sposito G. Molecular simulation of interlayer structure and dynamics in 12.4 angstrom Cs-smectite hydrates. J. Colloid Interface Sci. 237 2 (2001) 174-184
-
(2001)
J. Colloid Interface Sci.
, vol.237
, Issue.2
, pp. 174-184
-
-
Sutton, R.1
Sposito, G.2
-
64
-
-
0034248994
-
Quasielastic neutron scattering of two-dimensional water in a vermiculite clay
-
Swenson J., Bergman R., and Howells W.S. Quasielastic neutron scattering of two-dimensional water in a vermiculite clay. J. Chem. Phys. 113 (2000) 2873-2879
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 2873-2879
-
-
Swenson, J.1
Bergman, R.2
Howells, W.S.3
-
65
-
-
0142025769
-
2O in water using first-principles molecular dynamics
-
2O in water using first-principles molecular dynamics. J. Phys. Chem. B 103 34 (1999) 7340-7345
-
(1999)
J. Phys. Chem. B
, vol.103
, Issue.34
, pp. 7340-7345
-
-
Trout, B.L.1
Parrinello, M.2
-
66
-
-
2542476861
-
Ab initio molecular dynamics study of a monomolecular water layer on octahedral and tetrahedral kaolinite surfaces
-
Tunega D., Gerzabek M.H., and Lischka H. Ab initio molecular dynamics study of a monomolecular water layer on octahedral and tetrahedral kaolinite surfaces. J. Phys. Chem. B 108 19 (2004) 5930-5936
-
(2004)
J. Phys. Chem. B
, vol.108
, Issue.19
, pp. 5930-5936
-
-
Tunega, D.1
Gerzabek, M.H.2
Lischka, H.3
-
67
-
-
0037039612
-
Theoretical study of adsorption sites on the (0 0 1) surfaces of 1: 1 clay minerals
-
Tunega D., Haberhauer G., Gerzabek M.H., and Lischka H. Theoretical study of adsorption sites on the (0 0 1) surfaces of 1: 1 clay minerals. Langmuir 18 1 (2002) 139-147
-
(2002)
Langmuir
, vol.18
, Issue.1
, pp. 139-147
-
-
Tunega, D.1
Haberhauer, G.2
Gerzabek, M.H.3
Lischka, H.4
-
68
-
-
0042849326
-
Effect of confining pressure on the diffusion of HTO, Cl- and I- in a layered argillaceous rock (Opalinus Clay): diffusion perpendicular to the fabric
-
Van Loon L.R., Soler J.M., Jakob A., and Bradbury M.H. Effect of confining pressure on the diffusion of HTO, Cl- and I- in a layered argillaceous rock (Opalinus Clay): diffusion perpendicular to the fabric. Appl. Geochem. 18 (2003) 1653-1662
-
(2003)
Appl. Geochem.
, vol.18
, pp. 1653-1662
-
-
Van Loon, L.R.1
Soler, J.M.2
Jakob, A.3
Bradbury, M.H.4
-
69
-
-
20544463457
-
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
-
Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41 11 (1990) 7892-7895
-
(1990)
Phys. Rev. B
, vol.41
, Issue.11
, pp. 7892-7895
-
-
Vanderbilt, D.1
-
70
-
-
22944439420
-
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
-
VandeVondele J., Mohamed F., Krack M., Hutter J., Sprik M., and Parrinello M. The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. J. Chem. Phys. 122 (2005) 014515
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 014515
-
-
VandeVondele, J.1
Mohamed, F.2
Krack, M.3
Hutter, J.4
Sprik, M.5
Parrinello, M.6
-
71
-
-
0037947256
-
Raman studies of the bending and librational bands from water and ice VI to ∼12 kbar at 32 °C
-
Walrafen G.E., and Abebe M. Raman studies of the bending and librational bands from water and ice VI to ∼12 kbar at 32 °C. J. Chem. Phys. 68 (1978) 4694-4695
-
(1978)
J. Chem. Phys.
, vol.68
, pp. 4694-4695
-
-
Walrafen, G.E.1
Abebe, M.2
-
72
-
-
2442636936
-
Molecular modeling of water structure in nano-pores between brucite (0 0 1) surfaces
-
Wang J., Kalinichev A.G., and Kirkpatrick R.J. Molecular modeling of water structure in nano-pores between brucite (0 0 1) surfaces. Geochim. Cosmochim. Acta 68 16 (2004) 3351-3365
-
(2004)
Geochim. Cosmochim. Acta
, vol.68
, Issue.16
, pp. 3351-3365
-
-
Wang, J.1
Kalinichev, A.G.2
Kirkpatrick, R.J.3
-
73
-
-
0034663449
-
Computer simulation of water molecules at kaolinite and silica surfaces
-
Warne M.R., Allan N.L., and Cosgrove T. Computer simulation of water molecules at kaolinite and silica surfaces. Phys. Chem. Chem. Phys. 2 16 (2000) 3663-3668
-
(2000)
Phys. Chem. Chem. Phys.
, vol.2
, Issue.16
, pp. 3663-3668
-
-
Warne, M.R.1
Allan, N.L.2
Cosgrove, T.3
-
74
-
-
0018997507
-
A comparison of electrostatic models for the oxide/solution interface
-
Westall J., and Hohl H. A comparison of electrostatic models for the oxide/solution interface. Adv. Colloid Interface Sci. 12 4 (1980) 265-294
-
(1980)
Adv. Colloid Interface Sci.
, vol.12
, Issue.4
, pp. 265-294
-
-
Westall, J.1
Hohl, H.2
-
75
-
-
1842731763
-
Free energy, energy, and entropy of swelling in Cs-, Na-, and Sr-montmorillonite clays
-
Whitley H.D., and Smith D.E. Free energy, energy, and entropy of swelling in Cs-, Na-, and Sr-montmorillonite clays. J. Chem. Phys. 120 11 (2004) 5387-5395
-
(2004)
J. Chem. Phys.
, vol.120
, Issue.11
, pp. 5387-5395
-
-
Whitley, H.D.1
Smith, D.E.2
-
76
-
-
2042433661
-
An in situ time-resolved XRD-PSD investigation into Na-montmorillonite interlayer and particle rearrangement during dehydration
-
Wilson J., Cuadros J., and Cressey G. An in situ time-resolved XRD-PSD investigation into Na-montmorillonite interlayer and particle rearrangement during dehydration. Clay. Clay Miner. 52 2 (2004) 180-191
-
(2004)
Clay. Clay Miner.
, vol.52
, Issue.2
, pp. 180-191
-
-
Wilson, J.1
Cuadros, J.2
Cressey, G.3
-
77
-
-
0037017542
-
Characterization of hydrogen bond acceptor molecules at the water surface using near-edge X-ray absorption fine-structure spectroscopy and density functional theory
-
Wilson K.R., Cavalleri M., Rude B.S., Schaller R.D., Nilsson A., Pettersson L.G.M., Goldman N., Catalano T., Bozek J.D., and Saykally R.J. Characterization of hydrogen bond acceptor molecules at the water surface using near-edge X-ray absorption fine-structure spectroscopy and density functional theory. J. Phys.-Condensed Matter 14 (2002) L221
-
(2002)
J. Phys.-Condensed Matter
, vol.14
-
-
Wilson, K.R.1
Cavalleri, M.2
Rude, B.S.3
Schaller, R.D.4
Nilsson, A.5
Pettersson, L.G.M.6
Goldman, N.7
Catalano, T.8
Bozek, J.D.9
Saykally, R.J.10
-
78
-
-
6444220229
-
System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions
-
Yeh I.C., and Hummer G. System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions. J. Phys. Chem. B 108 40 (2004) 15873-15879
-
(2004)
J. Phys. Chem. B
, vol.108
, Issue.40
, pp. 15873-15879
-
-
Yeh, I.C.1
Hummer, G.2
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