-
1
-
-
79960976348
-
2 rutile-110, 100, 101, 001 and anatase-101, 001 surface
-
2 rutile-110, 100, 101, 001 and anatase-101, 001 surface Mol. Phys. 2011, 109, 1649-1656
-
(2011)
Mol. Phys.
, vol.109
, pp. 1649-1656
-
-
Kavathekar, R.S.1
Dev, P.2
English, N.J.3
Macelroy, J.M.D.4
-
3
-
-
31344460392
-
Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study
-
Wang, J.; Kalinichev, A. G.; Kirkpatrick, R. J. Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study Geochim. Cosmochim. Acta 2006, 70, 562-582
-
(2006)
Geochim. Cosmochim. Acta
, vol.70
, pp. 562-582
-
-
Wang, J.1
Kalinichev, A.G.2
Kirkpatrick, R.J.3
-
4
-
-
84867735462
-
Calcite surface structure and reactivity: Molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface
-
Wolthers, M.; Di Tommaso, D.; Du, Z.; de Leeuw, N. H. Calcite surface structure and reactivity: Molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface Phys. Chem. Chem. Phys. 2012, 14, 15145-15157
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 15145-15157
-
-
Wolthers, M.1
Di Tommaso, D.2
Du, Z.3
De Leeuw, N.H.4
-
6
-
-
70349470977
-
Comparison of molecular dynamics simulations with triple layer and modified Gouy-Chapman models in a 0.1 M NaCl-montmorillonite system
-
Tournassat, C.; Chapron, Y.; Leroy, P.; Bizi, M.; Boulahya, F. Comparison of molecular dynamics simulations with triple layer and modified Gouy-Chapman models in a 0.1 M NaCl-montmorillonite system J. Colloid Interface Sci. 2009, 339, 533-541
-
(2009)
J. Colloid Interface Sci.
, vol.339
, pp. 533-541
-
-
Tournassat, C.1
Chapron, Y.2
Leroy, P.3
Bizi, M.4
Boulahya, F.5
-
9
-
-
79953848201
-
Comparison of Cation Adsorption by Isostructural Rutile and Cassiterite
-
Machesky, M.; Wesolowski, D.; Rosenqvist, J.; Předota, M.; Vlcek, L.; Ridley, M.; Kohli, V.; Zhang, Z.; Fenter, P.; Cummings, P.; Lvov, S.; Fedkin, M.; Rodriguez-Santiago, V.; Kubicki, J.; Bandura, A. Comparison of Cation Adsorption by Isostructural Rutile and Cassiterite Langmuir 2011, 27, 4585-4593
-
(2011)
Langmuir
, vol.27
, pp. 4585-4593
-
-
Machesky, M.1
Wesolowski, D.2
Rosenqvist, J.3
Předota, M.4
Vlcek, L.5
Ridley, M.6
Kohli, V.7
Zhang, Z.8
Fenter, P.9
Cummings, P.10
Lvov, S.11
Fedkin, M.12
Rodriguez-Santiago, V.13
Kubicki, J.14
Bandura, A.15
-
10
-
-
34248357681
-
Electric Double Layer at Metal Oxide Surfaces: Static Properties of the Cassiterite-Water Interface
-
Vlcek, L.; Zhang, Z.; Machesky, M. L.; Fenter, P.; Rosenqvist, J.; Wesolowski, D. J.; Anovitz, L. M.; Predota, M.; Cummings, P. T. Electric Double Layer at Metal Oxide Surfaces: Static Properties of the Cassiterite-Water Interface Langmuir 2007, 23, 4925-4937
-
(2007)
Langmuir
, vol.23
, pp. 4925-4937
-
-
Vlcek, L.1
Zhang, Z.2
Machesky, M.L.3
Fenter, P.4
Rosenqvist, J.5
Wesolowski, D.J.6
Anovitz, L.M.7
Predota, M.8
Cummings, P.T.9
-
11
-
-
84863067416
-
Modeling the Interaction between Integrin-Binding Peptide (RGD) and Rutile Surface: The Effect of Cation Mediation on Asp Adsorption
-
Wu, C.; Skelton, A. A.; Chen, M.; Vlček, L.; Cummings, P. T. Modeling the Interaction between Integrin-Binding Peptide (RGD) and Rutile Surface: The Effect of Cation Mediation on Asp Adsorption Langmuir 2012, 28, 2799-2811
-
(2012)
Langmuir
, vol.28
, pp. 2799-2811
-
-
Wu, C.1
Skelton, A.A.2
Chen, M.3
Vlček, L.4
Cummings, P.T.5
-
12
-
-
84875947048
-
Temperature effects on alkaline earth metal ions adsorption on gibbsite: Approaches from macroscopic sorption experiments and molecular dynamics simulations
-
Katz, L. E.; Criscenti, L. J.; Chen, C.-c.; Larentzos, J. P.; Liljestrand, H. M. Temperature effects on alkaline earth metal ions adsorption on gibbsite: Approaches from macroscopic sorption experiments and molecular dynamics simulations J. Colloid Interface Sci. 2013, 399, 68-76
-
(2013)
J. Colloid Interface Sci.
, vol.399
, pp. 68-76
-
-
Katz, L.E.1
Criscenti, L.J.2
Larentzos, J.P.3
Liljestrand, H.M.4
-
13
-
-
4344659418
-
Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials
-
Předota, M.; Bandura, A. V.; Cummings, P. T.; Kubicki, J. D.; Wesolowski, D. J.; Chialvo, A. A.; Machesky, M. L. Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials J. Phys. Chem. B 2004, 108, 12049-12060
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 12049-12060
-
-
Předota, M.1
Bandura, A.V.2
Cummings, P.T.3
Kubicki, J.D.4
Wesolowski, D.J.5
Chialvo, A.A.6
Machesky, M.L.7
-
14
-
-
4344665114
-
Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments
-
Předota, M.; Zhang, Z.; Fenter, P.; Wesolowski, D. J.; Cummings, P. T. Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments J. Phys. Chem. B 2004, 108, 12061-12072
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 12061-12072
-
-
Předota, M.1
Zhang, Z.2
Fenter, P.3
Wesolowski, D.J.4
Cummings, P.T.5
-
15
-
-
33847081224
-
Comment on Parts 1 and 2 of the Series "electric Double Layer at the Rutile (110) Surface"
-
Předota, M.; Vlcek, L. Comment on Parts 1 and 2 of the Series "Electric Double Layer at the Rutile (110) Surface" J. Phys. Chem. B 2007, 111, 1245-1247
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 1245-1247
-
-
Předota, M.1
Vlcek, L.2
-
16
-
-
1842610542
-
Model-independent X-ray imaging of adsorbed cations at the crystal-water interface
-
Zhang, Z.; Fenter, P.; Cheng, L.; Sturchio, N. C.; Bedzyk, M. J.; Machesky, M. L.; Wesolowski, D. J. Model-independent X-ray imaging of adsorbed cations at the crystal-water interface Surf. Sci. 2004, 554, L95-L100
-
(2004)
Surf. Sci.
, vol.554
-
-
Zhang, Z.1
Fenter, P.2
Cheng, L.3
Sturchio, N.C.4
Bedzyk, M.J.5
Machesky, M.L.6
Wesolowski, D.J.7
-
17
-
-
3042538558
-
Ion Adsorption at the Rutile-Water Interface: Linking Molecular and Macroscopic Properties
-
Zhang, Z.; Fenter, P.; Cheng, L.; Sturchio, N. C.; Bedzyk, M. J.; Předota, M.; Bandura, A.; Kubicki, O. J. D.; Lvov, S. N.; Cummings, P. T.; Chialvo, A. A.; Ridley, M. K.; Bénézeth, P.; Anovitz, L.; Palmer, D. A.; Machesky, M. L.; Wesolowski, D. J. Ion Adsorption at the Rutile-Water Interface: Linking Molecular and Macroscopic Properties Langmuir 2004, 20, 4954-4969
-
(2004)
Langmuir
, vol.20
, pp. 4954-4969
-
-
Zhang, Z.1
Fenter, P.2
Cheng, L.3
Sturchio, N.C.4
Bedzyk, M.J.5
Předota, M.6
Bandura, A.7
Kubicki, O.J.D.8
Lvov, S.N.9
Cummings, P.T.10
Chialvo, A.A.11
Ridley, M.K.12
Bénézeth, P.13
Anovitz, L.14
Palmer, D.A.15
Machesky, M.L.16
Wesolowski, D.J.17
-
18
-
-
57649245760
-
Ion adsorption into the hydrothermal regime: Experimental and modeling approaches
-
Machesky, M. L.; Wesolowski, D. J.; Palmer, D. A.; Ridley, M. K.; Benezeth, P.; Lvov, S. N.; Fedkin, M. V. Ion adsorption into the hydrothermal regime: Experimental and modeling approaches Interface Sci. Technol. 2006, 11, 324-358
-
(2006)
Interface Sci. Technol.
, vol.11
, pp. 324-358
-
-
Machesky, M.L.1
Wesolowski, D.J.2
Palmer, D.A.3
Ridley, M.K.4
Benezeth, P.5
Lvov, S.N.6
Fedkin, M.V.7
-
19
-
-
1242346370
-
The missing term in effective pair potentials
-
Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The missing term in effective pair potentials J. Phys. Chem. 1987, 91, 6269-6271
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 6269-6271
-
-
Berendsen, H.J.C.1
Grigera, J.R.2
Straatsma, T.P.3
-
20
-
-
0035879519
-
On the temperature dependence of intrinsic surface protonation equilibrium constants: An extension of the revised MUSIC model
-
Machesky, M. L.; Wesolowski, D. J.; Palmer, D. A.; Ridley, M. K. On the temperature dependence of intrinsic surface protonation equilibrium constants: An extension of the revised MUSIC model J. Colloid Interface Sci. 2001, 239, 314-327
-
(2001)
J. Colloid Interface Sci.
, vol.239
, pp. 314-327
-
-
Machesky, M.L.1
Wesolowski, D.J.2
Palmer, D.A.3
Ridley, M.K.4
-
21
-
-
56449103999
-
Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework
-
Machesky, M. L.; Predota, M.; Wesolowski, D. J.; Vlcek, L.; Cummings, P. T.; Rosenqvist, J.; Ridley, M. K.; Kubicki, J. D.; Bandura, A. V.; Kumar, N.; Sofo, J. O. Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework Langmuir 2008, 24, 12331-12339
-
(2008)
Langmuir
, vol.24
, pp. 12331-12339
-
-
Machesky, M.L.1
Predota, M.2
Wesolowski, D.J.3
Vlcek, L.4
Cummings, P.T.5
Rosenqvist, J.6
Ridley, M.K.7
Kubicki, J.D.8
Bandura, A.V.9
Kumar, N.10
Sofo, J.O.11
-
23
-
-
3042687247
-
2 (Rutile) (110) Surface: A Comparison of Periodic and Embedded Cluster Calculations
-
2 (Rutile) (110) Surface: A Comparison of Periodic and Embedded Cluster Calculations J. Phys. Chem. B 2004, 108, 7844-7853
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 7844-7853
-
-
Bandura, A.V.1
Sykes, D.G.2
Shapovalov, V.3
Troung, T.N.4
Kubicki, J.D.5
Evarestov, R.A.6
-
24
-
-
0141917879
-
-
NIST Standard Reference Database 69; Lindstrom, P. J. Mallard, W. G. National Institute of Standards and Technology: Gaithersburg, MD.
-
Lemmon, E. W.; McLinden, M. O.; Friend, D. G. In NIST Chemistry WebBook; NIST Standard Reference Database 69; Lindstrom, P. J.; Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, 2011.
-
(2011)
NIST Chemistry WebBook
-
-
Lemmon, E.W.1
McLinden, M.O.2
Friend, D.G.3
-
25
-
-
33846820452
-
+ at pH 12: Inter-relationship among surface charge, interfacial hydration structure, and substrate structural displacements
-
+ at pH 12: Inter-relationship among surface charge, interfacial hydration structure, and substrate structural displacements Surf. Sci. 2007, 601, 1129-1143
-
(2007)
Surf. Sci.
, vol.601
, pp. 1129-1143
-
-
Zhang, Z.1
Fenter, P.2
Sturchio, N.C.3
Bedzyk, M.J.4
Machesky, M.L.5
Wesolowski, D.J.6
-
26
-
-
34047266045
-
Dynamics and Structure of Hydration Water on Rutile and Cassiterite Nanopowders Studied by Quasielastic Neutron Scattering and Molecular Dynamics Simulations
-
Mamontov, E.; Vlcek, L.; Wesolowski, D. J.; Cummings, P. T.; Wang, W.; Anovitz, L. M.; Rosenqvist, J.; Brown, C. M.; Garcia Sakai, V. Dynamics and Structure of Hydration Water on Rutile and Cassiterite Nanopowders Studied by Quasielastic Neutron Scattering and Molecular Dynamics Simulations J. Phys. Chem. C 2007, 111, 4328-4341
-
(2007)
J. Phys. Chem. C
, vol.111
, pp. 4328-4341
-
-
Mamontov, E.1
Vlcek, L.2
Wesolowski, D.J.3
Cummings, P.T.4
Wang, W.5
Anovitz, L.M.6
Rosenqvist, J.7
Brown, C.M.8
Garcia Sakai, V.9
-
27
-
-
33847708322
-
Electric Double Layer at the Rutile (110) Surface. 3. Inhomogeneous Viscosity and Diffusivity Measurement by Computer Simulations
-
Předota, M.; Cummings, P. T.; Wesolowski, D. J. Electric Double Layer at the Rutile (110) Surface. 3. Inhomogeneous Viscosity and Diffusivity Measurement by Computer Simulations J. Phys. Chem. B 2007, 111, 3071-3079
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 3071-3079
-
-
Předota, M.1
Cummings, P.T.2
Wesolowski, D.J.3
-
28
-
-
0542436251
-
Molecular Dynamics Simulation of Ion Mobility. 2. Alkali Metal and Halide Ions Using the SPC/E Model for Water at 25 C
-
Lee, S. H.; Rasaiah, J. C. Molecular Dynamics Simulation of Ion Mobility. 2. Alkali Metal and Halide Ions Using the SPC/E Model for Water at 25 C J. Phys. Chem. 1996, 100, 1420-1425
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 1420-1425
-
-
Lee, S.H.1
Rasaiah, J.C.2
-
29
-
-
84867907561
-
-
93 rd ed. Haynes, W. M. CRC Press/Taylor and Francis: Boca Raton, FL.
-
Vanysek, P. In CRC Handbook of Chemistry and Physics, 93 rd ed.; Haynes, W. M., Ed.; CRC Press/Taylor and Francis: Boca Raton, FL, 2013.
-
(2013)
CRC Handbook of Chemistry and Physics
-
-
Vanysek, P.1
-
31
-
-
50649083648
-
Dynamics of Hydration Water on Rutile Studied by Backscattering Neutron Spectroscopy and Molecular Dynamics Simulation
-
Mamontov, E.; Wesolowski, D. J.; Vlcek, L.; Cummings, P. T.; Rosenqvist, J.; Wang, W.; Cole, D. R. Dynamics of Hydration Water on Rutile Studied by Backscattering Neutron Spectroscopy and Molecular Dynamics Simulation J. Phys. Chem. C 2008, 112, 12334-12341
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 12334-12341
-
-
Mamontov, E.1
Wesolowski, D.J.2
Vlcek, L.3
Cummings, P.T.4
Rosenqvist, J.5
Wang, W.6
Cole, D.R.7
-
33
-
-
0042936805
-
Self-diffusion in normal and heavy water in the range 1-45
-
Mills, R. Self-diffusion in normal and heavy water in the range 1-45 J. Phys. Chem. 1973, 77, 685-688
-
(1973)
J. Phys. Chem.
, vol.77
, pp. 685-688
-
-
Mills, R.1
-
34
-
-
74249112635
-
2 (110)-Electrolyte Interface Observed with Resonant Anomalous X-ray Reflectivity
-
2 (110)-Electrolyte Interface Observed with Resonant Anomalous X-ray Reflectivity Langmuir 2009, 26, 950-958
-
(2009)
Langmuir
, vol.26
, pp. 950-958
-
-
Kohli, V.1
Zhang, Z.2
Park, C.3
Fenter, P.4
-
35
-
-
0007600745
-
Infra-red study of hydrogen chloride adsorption on rutile surfaces
-
Parfitt, G. D.; Ramsbotham, J.; Rochester, C. H. Infra-red study of hydrogen chloride adsorption on rutile surfaces Trans. Faraday Soc. 1971, 67, 3100-3109
-
(1971)
Trans. Faraday Soc.
, vol.67
, pp. 3100-3109
-
-
Parfitt, G.D.1
Ramsbotham, J.2
Rochester, C.H.3
-
36
-
-
0033396943
-
An EXAFS study of solvation and ion pairing in aqueous strontium solutions to 300 C
-
Seward, T. M.; Henderson, C. M. B.; Charnock, J. M.; Driesner, T. An EXAFS study of solvation and ion pairing in aqueous strontium solutions to 300 C Geochim. Cosmochim. Acta 1999, 63, 2409-2418
-
(1999)
Geochim. Cosmochim. Acta
, vol.63
, pp. 2409-2418
-
-
Seward, T.M.1
Henderson, C.M.B.2
Charnock, J.M.3
Driesner, T.4
-
37
-
-
0018997507
-
A comparison of electrostatic models for the oxide/solution interface
-
Westall, J.; Hohl, H. A comparison of electrostatic models for the oxide/solution interface Adv. Colloid Interface Sci. 1980, 12, 265-294
-
(1980)
Adv. Colloid Interface Sci.
, vol.12
, pp. 265-294
-
-
Westall, J.1
Hohl, H.2
-
39
-
-
33646094717
-
Prediction of the speciation of alkaline earths adsorbed on mineral surfaces in salt solutions
-
Sverjensky, D. A. Prediction of the speciation of alkaline earths adsorbed on mineral surfaces in salt solutions Geochim. Cosmochim. Acta 2006, 70, 2427-2453
-
(2006)
Geochim. Cosmochim. Acta
, vol.70
, pp. 2427-2453
-
-
Sverjensky, D.A.1
-
40
-
-
61849120849
-
Inner-sphere complexation of cations at the rutile-water interface: A concise surface structural interpretation with the CD and MUSIC model
-
Ridley, M. K.; Hiemstra, T.; van Riemsdijk, W. H.; Machesky, M. L. Inner-sphere complexation of cations at the rutile-water interface: A concise surface structural interpretation with the CD and MUSIC model Geochim. Cosmochim. Acta 2009, 73, 1841-1856
-
(2009)
Geochim. Cosmochim. Acta
, vol.73
, pp. 1841-1856
-
-
Ridley, M.K.1
Hiemstra, T.2
Van Riemsdijk, W.H.3
Machesky, M.L.4
|