-
1
-
-
78650174219
-
Characterization of acid-base properties of two gibbsite samples in the context of literature results
-
Adekola F., Fedoroff M., Geckeis H., Kupcik T., Lefevre G., Lutzenkirchen J., Plaschke M., Preocanin T., Rabung T., Schild D. Characterization of acid-base properties of two gibbsite samples in the context of literature results. J. Colloid Interface Sci. 2011, 354:306-317.
-
(2011)
J. Colloid Interface Sci.
, vol.354
, pp. 306-317
-
-
Adekola, F.1
Fedoroff, M.2
Geckeis, H.3
Kupcik, T.4
Lefevre, G.5
Lutzenkirchen, J.6
Plaschke, M.7
Preocanin, T.8
Rabung, T.9
Schild, D.10
-
2
-
-
77952959986
-
Development of a reactive force field for iron-oxyhydroxide systems
-
Aryanpour M., van Duin A.C.T., Kubicki J.D. Development of a reactive force field for iron-oxyhydroxide systems. J. Phys. Chem. A 2010, 114:6298-6307.
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 6298-6307
-
-
Aryanpour, M.1
van Duin, A.C.T.2
Kubicki, J.D.3
-
3
-
-
79953714020
-
Periodic density functional theory study of water adsorption on the alpha-quartz (101) surface
-
Bandura A.V., Kubicki J.D., Sofo J.O. Periodic density functional theory study of water adsorption on the alpha-quartz (101) surface. J. Phys. Chem. C 2011, 115:5756-5766.
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 5756-5766
-
-
Bandura, A.V.1
Kubicki, J.D.2
Sofo, J.O.3
-
5
-
-
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 1988, 38:3098-3100.
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
6
-
-
33747013854
-
Bond-valence methods for pK(a) prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects
-
Bickmore B.R., Rosso K.M., Tadanier C.J., Bylaska E.J., Doud D. Bond-valence methods for pK(a) prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects. Geochim. Cosmochim. Acta 2006, 70:4057-4071.
-
(2006)
Geochim. Cosmochim. Acta
, vol.70
, pp. 4057-4071
-
-
Bickmore, B.R.1
Rosso, K.M.2
Tadanier, C.J.3
Bylaska, E.J.4
Doud, D.5
-
7
-
-
0037431355
-
Ab initio molecular dynamics study of the hydration of a sodium smectite clay
-
Boek E.S., Sprik M. Ab initio molecular dynamics study of the hydration of a sodium smectite clay. J. Phys. Chem. B. 2003, 107:3251-3256.
-
(2003)
J. Phys. Chem. B.
, vol.107
, pp. 3251-3256
-
-
Boek, E.S.1
Sprik, M.2
-
8
-
-
84857417350
-
Water structure and hydrogen bonding at goethite/water interfaces: implications for proton affinities
-
Boily J.-F. Water structure and hydrogen bonding at goethite/water interfaces: implications for proton affinities. J. Phys. Chem. C 2012, 116:4714-4724.
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 4714-4724
-
-
Boily, J.-F.1
-
9
-
-
84883002011
-
Proton binding to humic acids and sorption of Pb(II) and humic acid to the corundum surface (vol 168, pg 239, 2000)
-
Boily J.F., Fein J.B. Proton binding to humic acids and sorption of Pb(II) and humic acid to the corundum surface (vol 168, pg 239, 2000). Chem. Geol. 2000, 171:145-146.
-
(2000)
Chem. Geol.
, vol.171
, pp. 145-146
-
-
Boily, J.F.1
Fein, J.B.2
-
10
-
-
0035314148
-
Modeling proton binding at the goethite (alpha-FeOOH)-water interface
-
Boily J.F., Lutzenkirchen J., Balmes O., Beattie J., Sjoberg S. Modeling proton binding at the goethite (alpha-FeOOH)-water interface. Colloids and surfaces a-physicochemical and engineering aspects 2001, 179:11-27.
-
(2001)
Colloids and surfaces a-physicochemical and engineering aspects
, vol.179
, pp. 11-27
-
-
Boily, J.F.1
Lutzenkirchen, J.2
Balmes, O.3
Beattie, J.4
Sjoberg, S.5
-
11
-
-
79955991440
-
Crystallographic controls on uranyl binding at the quartz/water interface
-
Boily J.F., Rosso K.M. Crystallographic controls on uranyl binding at the quartz/water interface. Phys. Chem. Chem. Phys. 2011, 13:7845-7851.
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 7845-7851
-
-
Boily, J.F.1
Rosso, K.M.2
-
13
-
-
4243606192
-
Unified approach for molecular-dynamics and density-functional theory
-
Car R., Parrinello M. Unified approach for molecular-dynamics and density-functional theory. Phys. Rev. Lett. 1985, 55:2471-2474.
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
14
-
-
65349153649
-
Minerals as molecules-use of aqueous oxide and hydroxide clusters to understand geochemical reactions
-
Casey W.H., Rustad J.R., Spiccia L. Minerals as molecules-use of aqueous oxide and hydroxide clusters to understand geochemical reactions. Chem.-a Eur. J. 2009, 15:4496-4515.
-
(2009)
Chem.-a Eur. J.
, vol.15
, pp. 4496-4515
-
-
Casey, W.H.1
Rustad, J.R.2
Spiccia, L.3
-
15
-
-
77950145607
-
2(110) surface from density functional theory based molecular dynamics
-
2(110) surface from density functional theory based molecular dynamics. J. Chem. Theory Comput. 2010, 6:880-889.
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 880-889
-
-
Cheng, J.1
Sprik, M.2
-
16
-
-
84864213619
-
Alignment of electronic energy levels at electrochemical interfaces
-
Cheng J., Sprik M. Alignment of electronic energy levels at electrochemical interfaces. Phys. Chem. Chem. Phys. 2012, 14:11245-11267.
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 11245-11267
-
-
Cheng, J.1
Sprik, M.2
-
17
-
-
70449346591
-
Redox potentials and pK(a) for benzoquinone from density functional theory based molecular dynamics
-
Cheng J., Sulpizi M., Sprik M. Redox potentials and pK(a) for benzoquinone from density functional theory based molecular dynamics. J. Chem. Phys. 2009, 131.
-
(2009)
J. Chem. Phys.
, vol.131
-
-
Cheng, J.1
Sulpizi, M.2
Sprik, M.3
-
18
-
-
33846933822
-
Structure and dynamics of the water films confined between edges of pyrophyllite: a first principle study
-
Churakov S.V. Structure and dynamics of the water films confined between edges of pyrophyllite: a first principle study. Geochim. Cosmochim. Acta 2007, 71:1130-1144.
-
(2007)
Geochim. Cosmochim. Acta
, vol.71
, pp. 1130-1144
-
-
Churakov, S.V.1
-
19
-
-
4143151600
-
Ab initio study of dehydroxylation-carbonation reaction on brucite surface
-
Churakov S.V., Iannuzzi M., Parrinello M. Ab initio study of dehydroxylation-carbonation reaction on brucite surface. J. Phys. Chem. B 2004, 108:11567-11574.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 11567-11574
-
-
Churakov, S.V.1
Iannuzzi, M.2
Parrinello, M.3
-
20
-
-
77953008755
-
An ab initio molecular dynamics study of hydronium complexation in Na-montmorillonite
-
Churakov S.V., Kosakowski G. An ab initio molecular dynamics study of hydronium complexation in Na-montmorillonite. Phil. Mag. 2010, 90:2459-2474.
-
(2010)
Phil. Mag.
, vol.90
, pp. 2459-2474
-
-
Churakov, S.V.1
Kosakowski, G.2
-
21
-
-
79960155098
-
The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode
-
Costanzo F., Sulpizi M., Della Valle R.G., Sprik M. The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode. J. Chem. Phys. 2011, 134.
-
(2011)
J. Chem. Phys.
, vol.134
-
-
Costanzo, F.1
Sulpizi, M.2
Della Valle, R.G.3
Sprik, M.4
-
22
-
-
64849096665
-
Molecular models and simulations of layered materials
-
Cygan R.T., Greathouse J.A., Heinz H., Kalinichev A.G. Molecular models and simulations of layered materials. J. Mater. Chem. 2009, 19:2470-2481.
-
(2009)
J. Mater. Chem.
, vol.19
, pp. 2470-2481
-
-
Cygan, R.T.1
Greathouse, J.A.2
Heinz, H.3
Kalinichev, A.G.4
-
23
-
-
0001015484
-
Geochemical processes at mineral surfaces - an overview
-
Davis J.A., Hayes K.F. Geochemical processes at mineral surfaces - an overview. ACS Symp. Ser. 1986, 323:2-18.
-
(1986)
ACS Symp. Ser.
, vol.323
, pp. 2-18
-
-
Davis, J.A.1
Hayes, K.F.2
-
24
-
-
84858288115
-
As(III) immobilization on gibbsite: Investigation of the complexation mechanism by combining EXAFS analyses and DFT calculations
-
Duarte G., Ciminelli V.S.T., Dantas M.S.S., Duarte H.A., Vasconcelos I.F., Oliveira A.F., Osseo-Asare K. As(III) immobilization on gibbsite: Investigation of the complexation mechanism by combining EXAFS analyses and DFT calculations. Geochim. Cosmochim. Acta 2012, 83:205-216.
-
(2012)
Geochim. Cosmochim. Acta
, vol.83
, pp. 205-216
-
-
Duarte, G.1
Ciminelli, V.S.T.2
Dantas, M.S.S.3
Duarte, H.A.4
Vasconcelos, I.F.5
Oliveira, A.F.6
Osseo-Asare, K.7
-
25
-
-
0024783992
-
Chemistry of metal retention by soils - several processes are explained
-
Evans L.J. Chemistry of metal retention by soils - several processes are explained. Environ. Sci. Technol. 1989, 23:1046.
-
(1989)
Environ. Sci. Technol.
, vol.23
, pp. 1046
-
-
Evans, L.J.1
-
26
-
-
33746515032
-
Charging behavior of the gibbsite basal (001) surface in NaCl solution investigated by AFM colloidal probe technique
-
Gan Y., Franks G.V. Charging behavior of the gibbsite basal (001) surface in NaCl solution investigated by AFM colloidal probe technique. Langmuir 2006, 22:6087-6092.
-
(2006)
Langmuir
, vol.22
, pp. 6087-6092
-
-
Gan, Y.1
Franks, G.V.2
-
27
-
-
0000160164
-
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
-
28
-
-
69849110531
-
The structure of monomeric and dimeric uranyl adsorption complexes on gibbsite: a combined DFT and EXAFS study
-
Hattori T., Saito T., Ishida K., Scheinost A.C., Tsuneda T., Nagasaki S., Tanaka S. The structure of monomeric and dimeric uranyl adsorption complexes on gibbsite: a combined DFT and EXAFS study. Geochim. Cosmochim. Acta 2009, 73:5975-5988.
-
(2009)
Geochim. Cosmochim. Acta
, vol.73
, pp. 5975-5988
-
-
Hattori, T.1
Saito, T.2
Ishida, K.3
Scheinost, A.C.4
Tsuneda, T.5
Nagasaki, S.6
Tanaka, S.7
-
29
-
-
45349110459
-
Multisite proton adsorption modeling at the solid-solution interface of (HYDR)oxides - a new approach. 2. Application to various important (HYDR)oxides
-
Hiemstra T., Dewit J.C.M., Vanriemsdijk W.H. Multisite proton adsorption modeling at the solid-solution interface of (HYDR)oxides - a new approach. 2. Application to various important (HYDR)oxides. J. Colloid Interface Sci. 1989, 133:105-117.
-
(1989)
J. Colloid Interface Sci.
, vol.133
, pp. 105-117
-
-
Hiemstra, T.1
Dewit, J.C.M.2
Vanriemsdijk, W.H.3
-
30
-
-
45349109478
-
Multisite proton adsorption modeling at the solid-solution interface of (hydr)oxides - a new approach. 1. Model description and evaluation of intrinsic reaction constants
-
Hiemstra T., Vanriemsdijk W.H., Bolt G.H. Multisite proton adsorption modeling at the solid-solution interface of (hydr)oxides - a new approach. 1. Model description and evaluation of intrinsic reaction constants. J. Colloid Interface Sci. 1989, 133:91-104.
-
(1989)
J. Colloid Interface Sci.
, vol.133
, pp. 91-104
-
-
Hiemstra, T.1
Vanriemsdijk, W.H.2
Bolt, G.H.3
-
31
-
-
0033171312
-
Interfacial charging phenomena of aluminum (hydr)oxides
-
Hiemstra T., Yong H., Van Riemsdijk W.H. Interfacial charging phenomena of aluminum (hydr)oxides. Langmuir 1999, 15:5942-5955.
-
(1999)
Langmuir
, vol.15
, pp. 5942-5955
-
-
Hiemstra, T.1
Yong, H.2
Van Riemsdijk, W.H.3
-
32
-
-
19944372453
-
Limitations of potentiometric studies to determine the surface charge of gibbsite gamma-Al(OH)(3) particles
-
Jodin M.C., Gaboriaud F., Humbert B. Limitations of potentiometric studies to determine the surface charge of gibbsite gamma-Al(OH)(3) particles. J. Colloid Interface Sci. 2005, 287:581-591.
-
(2005)
J. Colloid Interface Sci.
, vol.287
, pp. 581-591
-
-
Jodin, M.C.1
Gaboriaud, F.2
Humbert, B.3
-
33
-
-
84867807903
-
Car-Parrinello molecular dynamics study of the uranyl behaviour at the gibbsite/water interface
-
Lectez S., Roques J., Salanne M., Simoni E. Car-Parrinello molecular dynamics study of the uranyl behaviour at the gibbsite/water interface. J. Chem. Phys. 2012, 137.
-
(2012)
J. Chem. Phys.
, vol.137
-
-
Lectez, S.1
Roques, J.2
Salanne, M.3
Simoni, E.4
-
34
-
-
0345491105
-
Development of the colle-salvetti correlation-energy formula into a functional of the electron-density
-
Lee C.T., Yang W.T., Parr R.G. Development of the colle-salvetti correlation-energy formula into a functional of the electron-density. Phys. Rev. B 1988, 37:785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.T.1
Yang, W.T.2
Parr, R.G.3
-
35
-
-
84858233550
-
Predicting the acidity constant of a goethite hydroxyl group from first principles
-
Leung K., Criscenti L.J. Predicting the acidity constant of a goethite hydroxyl group from first principles. J. Phys.-Condens. Matter 2012, 24.
-
(2012)
J. Phys.-Condens. Matter
, vol.24
-
-
Leung, K.1
Criscenti, L.J.2
-
36
-
-
73249132933
-
Elucidating the bimodal acid-base behavior of the water-silica interface from first principles
-
Leung K., Nielsen I.M.B., Criscenti L.J. Elucidating the bimodal acid-base behavior of the water-silica interface from first principles. J. Am. Chem. Soc. 2009, 131:18358-18365.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 18358-18365
-
-
Leung, K.1
Nielsen, I.M.B.2
Criscenti, L.J.3
-
37
-
-
0000620023
-
A hybrid gaussian and plane wave density functional scheme
-
Lippert G., Hutter J., Parrinello M. A hybrid gaussian and plane wave density functional scheme. Mol. Phys. 1997, 92:477-487.
-
(1997)
Mol. Phys.
, vol.92
, pp. 477-487
-
-
Lippert, G.1
Hutter, J.2
Parrinello, M.3
-
38
-
-
77950415417
-
Ab initio molecular dynamics study of Fe-containing smectites
-
Liu X., Meijer E.J., Lu X., Wang R. Ab initio molecular dynamics study of Fe-containing smectites. Clays Clay Miner. 2010, 58:89-96.
-
(2010)
Clays Clay Miner.
, vol.58
, pp. 89-96
-
-
Liu, X.1
Meijer, E.J.2
Lu, X.3
Wang, R.4
-
39
-
-
79961169390
-
Acidities of confined water in interlayer space of clay minerals
-
Liu X., Lu X., Wang R., Meijer E.J., Zhou H. Acidities of confined water in interlayer space of clay minerals. Geochim. Cosmochim. Acta 2011, 75:4978-4986.
-
(2011)
Geochim. Cosmochim. Acta
, vol.75
, pp. 4978-4986
-
-
Liu, X.1
Lu, X.2
Wang, R.3
Meijer, E.J.4
Zhou, H.5
-
40
-
-
84862807901
-
Atomic-scale structures of interfaces between phyllosilicate edges and water
-
Liu X., Lu X., Meijer E.J., Wang R., Zhou H. Atomic-scale structures of interfaces between phyllosilicate edges and water. Geochim. Cosmochim. Acta 2012, 81:56-68.
-
(2012)
Geochim. Cosmochim. Acta
, vol.81
, pp. 56-68
-
-
Liu, X.1
Lu, X.2
Meijer, E.J.3
Wang, R.4
Zhou, H.5
-
41
-
-
84864409380
-
Atomic-scale structures of interfaces between kaolinite edges and water
-
Liu X., Lu X., Wang R., Meijer E.J., Zhou H., He H. Atomic-scale structures of interfaces between kaolinite edges and water. Geochim. Cosmochim. Acta 2012, 92:233-242.
-
(2012)
Geochim. Cosmochim. Acta
, vol.92
, pp. 233-242
-
-
Liu, X.1
Lu, X.2
Wang, R.3
Meijer, E.J.4
Zhou, H.5
He, H.6
-
43
-
-
84878453013
-
Acidity of edge surface sites of montmorillonite and kaolinite
-
Liu X., Lu X., Sprik M., Cheng J., Meijer E.J., Wang R. Acidity of edge surface sites of montmorillonite and kaolinite. Geochim. Cosmochim. Acta 2013, 117:180-190.
-
(2013)
Geochim. Cosmochim. Acta
, vol.117
, pp. 180-190
-
-
Liu, X.1
Lu, X.2
Sprik, M.3
Cheng, J.4
Meijer, E.J.5
Wang, R.6
-
44
-
-
79959254386
-
Absolute pK(a) values and solvation structure of amino acids from density functional based molecular dynamics simulation
-
Mangold M., Rolland L., Costanzo F., Sprik M., Sulpizi M., Blumberger J. Absolute pK(a) values and solvation structure of amino acids from density functional based molecular dynamics simulation. J. Chem. Theory Comput. 2011, 7:1951-1961.
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 1951-1961
-
-
Mangold, M.1
Rolland, L.2
Costanzo, F.3
Sprik, M.4
Sulpizi, M.5
Blumberger, J.6
-
45
-
-
84925190208
-
-
Basic Theory and Advanced Methods Cambridge University Press, Cambridge
-
Marx D., Hutter J. Ab Initio Molecular Dynamics 2009, Basic Theory and Advanced Methods Cambridge University Press, Cambridge.
-
(2009)
Ab Initio Molecular Dynamics
-
-
Marx, D.1
Hutter, J.2
-
46
-
-
84862304208
-
Ab initio molecular dynamics study of the AlOOH boehmite/water interface: role of steps in interfacial grotthus proton transfers
-
Motta A., Gaigeot M.P., Costa D. Ab initio molecular dynamics study of the AlOOH boehmite/water interface: role of steps in interfacial grotthus proton transfers. J. Phys. Chem. C 2012, 116:12514-12524.
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 12514-12524
-
-
Motta, A.1
Gaigeot, M.P.2
Costa, D.3
-
47
-
-
67650540767
-
Nanoconfined water in magnesium-rich 2:1 phyllosilicates
-
Ockwig N.W., Greathouse J.A., Durkin J.S., Cygan R.T., Daemen L.L., Nenoff T.M. Nanoconfined water in magnesium-rich 2:1 phyllosilicates. J. Am. Chem. Soc. 2009, 131:8155-8162.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 8155-8162
-
-
Ockwig, N.W.1
Greathouse, J.A.2
Durkin, J.S.3
Cygan, R.T.4
Daemen, L.L.5
Nenoff, T.M.6
-
48
-
-
33747325622
-
Structural model of arsenic(III) adsorbed on gibbsite based on DFT calculations
-
Oliveira A.F., Ladeira A.C.Q., Ciminelli V.S.T., Heine T., Duarte H.A. Structural model of arsenic(III) adsorbed on gibbsite based on DFT calculations. J. Mol. Struct.-Theochem 2006, 762:17-23.
-
(2006)
J. Mol. Struct.-Theochem
, vol.762
, pp. 17-23
-
-
Oliveira, A.F.1
Ladeira, A.C.Q.2
Ciminelli, V.S.T.3
Heine, T.4
Duarte, H.A.5
-
49
-
-
0026439127
-
Aluminum speciation and equilibria in aqueous-solution. 2. The solubility of gibbsite in acidic sodium-chloride solutions from 30-degrees-C to 70-degrees-C
-
Palmer D.A., Wesolowski D.J. Aluminum speciation and equilibria in aqueous-solution. 2. The solubility of gibbsite in acidic sodium-chloride solutions from 30-degrees-C to 70-degrees-C. Geochim. Cosmochim. Acta 1992, 56:1093-1111.
-
(1992)
Geochim. Cosmochim. Acta
, vol.56
, pp. 1093-1111
-
-
Palmer, D.A.1
Wesolowski, D.J.2
-
50
-
-
24644434302
-
Adsorption of inorganic and organic ligands onto hydrous aluminum oxide: evaluation of surface charge and the impacts on particle and NOM removal during water treatment
-
Pommerenk P., Schafran G.C. Adsorption of inorganic and organic ligands onto hydrous aluminum oxide: evaluation of surface charge and the impacts on particle and NOM removal during water treatment. Environ. Sci. Technol. 2005, 39:6429-6434.
-
(2005)
Environ. Sci. Technol.
, vol.39
, pp. 6429-6434
-
-
Pommerenk, P.1
Schafran, G.C.2
-
51
-
-
84861697255
-
Surface complexation of nickel on iron and aluminum oxides: a comparative study with single and dual site clays
-
Rajapaksha A.U., Vithanage M., Weerasooriya R., Dissanayake C.B. Surface complexation of nickel on iron and aluminum oxides: a comparative study with single and dual site clays. Colloids Surf., A-Physicochem. Eng. Aspects 2012, 405:79-87.
-
(2012)
Colloids Surf., A-Physicochem. Eng. Aspects
, vol.405
, pp. 79-87
-
-
Rajapaksha, A.U.1
Vithanage, M.2
Weerasooriya, R.3
Dissanayake, C.B.4
-
52
-
-
8344235037
-
The flux of oxygen from the basal surface of gibbsite (alpha-Al(OH)(3)) at equilibrium
-
Rosenqvist J., Casey W.H. The flux of oxygen from the basal surface of gibbsite (alpha-Al(OH)(3)) at equilibrium. Geochim. Cosmochim. Acta 2004, 68:3547-3555.
-
(2004)
Geochim. Cosmochim. Acta
, vol.68
, pp. 3547-3555
-
-
Rosenqvist, J.1
Casey, W.H.2
-
53
-
-
0037062803
-
Protonation and charging of nanosized gibbsite (alpha-Al(OH)(3)) particles in aqueous suspension
-
Rosenqvist J., Persson P., Sjoberg S. Protonation and charging of nanosized gibbsite (alpha-Al(OH)(3)) particles in aqueous suspension. Langmuir 2002, 18:4598-4604.
-
(2002)
Langmuir
, vol.18
, pp. 4598-4604
-
-
Rosenqvist, J.1
Persson, P.2
Sjoberg, S.3
-
54
-
-
48749104121
-
Calculation of site-specific carbon-isotope fractionation in pedogenic oxide minerals
-
Rustad J.R., Zarzycki P. Calculation of site-specific carbon-isotope fractionation in pedogenic oxide minerals. Proc. Nat. Acad. Sci. USA 2008, 105:10297-10301.
-
(2008)
Proc. Nat. Acad. Sci. USA
, vol.105
, pp. 10297-10301
-
-
Rustad, J.R.1
Zarzycki, P.2
-
56
-
-
77957818104
-
Surface and interface chemistry of clay minerals
-
Elsevier, Amsterdam, F. Bergaya, B.G.K. Theng, G. Lagaly (Eds.)
-
Schoonheydt R.A., Johnston C.T. Surface and interface chemistry of clay minerals. Handbook of Clay Science 2006, 87-112. Elsevier, Amsterdam. F. Bergaya, B.G.K. Theng, G. Lagaly (Eds.).
-
(2006)
Handbook of Clay Science
, pp. 87-112
-
-
Schoonheydt, R.A.1
Johnston, C.T.2
-
58
-
-
0001135662
-
Coordination numbers as reaction coordinates in constrained molecular dynamics
-
Sprik M. Coordination numbers as reaction coordinates in constrained molecular dynamics. Faraday Discuss. 1998, 110:437-445.
-
(1998)
Faraday Discuss.
, vol.110
, pp. 437-445
-
-
Sprik, M.1
-
59
-
-
0034662844
-
Computation of the pK of liquid water using coordination constraints
-
Sprik M. Computation of the pK of liquid water using coordination constraints. Chem. Phys. 2000, 258:139-150.
-
(2000)
Chem. Phys.
, vol.258
, pp. 139-150
-
-
Sprik, M.1
-
60
-
-
0001702831
-
Free energy from constrained molecular dynamics
-
Sprik M., Ciccotti G. Free energy from constrained molecular dynamics. J. Chem. Phys. 1998, 109:7737-7744.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 7737-7744
-
-
Sprik, M.1
Ciccotti, G.2
-
61
-
-
84858311954
-
The silica-water interface: how the silanols determine the surface acidity and modulate the water properties
-
Sulpizi M., Gaigeot M.-P., Sprik M. The silica-water interface: how the silanols determine the surface acidity and modulate the water properties. J. Chem. Theory Comput. 2012, 8:1037-1047.
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1037-1047
-
-
Sulpizi, M.1
Gaigeot, M.-P.2
Sprik, M.3
-
62
-
-
50849095461
-
Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation
-
Sulpizi M., Sprik M. Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation. Phys. Chem. Chem. Phys. 2008, 10:5238-5249.
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 5238-5249
-
-
Sulpizi, M.1
Sprik, M.2
-
63
-
-
77955964429
-
Acidity constants from DFT-based molecular dynamics simulations
-
Sulpizi M., Sprik M. Acidity constants from DFT-based molecular dynamics simulations. J. Phys.-Condens. Matter 2010, 22.
-
(2010)
J. Phys.-Condens. Matter
, vol.22
-
-
Sulpizi, M.1
Sprik, M.2
-
64
-
-
57949107625
-
Adsorption of a sodium ion on a smectite clay from constrained ab initio molecular dynamics simulations
-
Suter J.L., Boek E.S., Sprik M. Adsorption of a sodium ion on a smectite clay from constrained ab initio molecular dynamics simulations. J. Phys. Chem. C 2008, 112:18832-18839.
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 18832-18839
-
-
Suter, J.L.1
Boek, E.S.2
Sprik, M.3
-
65
-
-
84863530151
-
Free energies of absorption of alkali ions onto beidellite and montmorillonite surfaces from constrained molecular dynamics simulations
-
Suter J.L., Sprik M., Boek E.S. Free energies of absorption of alkali ions onto beidellite and montmorillonite surfaces from constrained molecular dynamics simulations. Geochim. Cosmochim. Acta 2012, 91:109-119.
-
(2012)
Geochim. Cosmochim. Acta
, vol.91
, pp. 109-119
-
-
Suter, J.L.1
Sprik, M.2
Boek, E.S.3
-
66
-
-
0030431161
-
Theoretical prediction of single-site surface-protonation equilibrium constants for oxides and silicates in water
-
Sverjensky D.A., Sahai N. Theoretical prediction of single-site surface-protonation equilibrium constants for oxides and silicates in water. Geochim. Cosmochim. Acta 1996, 60:3773-3797.
-
(1996)
Geochim. Cosmochim. Acta
, vol.60
, pp. 3773-3797
-
-
Sverjensky, D.A.1
Sahai, N.2
-
67
-
-
78649492435
-
Sorption speciation of lanthanides/actinides on minerals by TRLFS, EXAFS and DFT Studies: a review
-
Tan X.L., Fang M., Wang X.K. Sorption speciation of lanthanides/actinides on minerals by TRLFS, EXAFS and DFT Studies: a review. Molecules 2010, 15:8431-8468.
-
(2010)
Molecules
, vol.15
, pp. 8431-8468
-
-
Tan, X.L.1
Fang, M.2
Wang, X.K.3
-
68
-
-
84864827075
-
Absolute acidity of clay edge sites from ab-initio simulations
-
Tazi S., Rotenberg Benjamin, Salanne Mathieu, Sprik Michiel, Sulpizi M. Absolute acidity of clay edge sites from ab-initio simulations. Geochim. Cosmochim. Acta 2012, 94:1-11.
-
(2012)
Geochim. Cosmochim. Acta
, vol.94
, pp. 1-11
-
-
Tazi, S.1
Rotenberg, B.2
Salanne, M.3
Sprik, M.4
Sulpizi, M.5
-
69
-
-
0037038531
-
Ab initio molecular dynamics study of adsorption sites on the (001) surfaces of 1:1 dioctahedral clay minerals
-
Tunega D., Benco L., Haberhauer G., Gerzabek M.H., Lischka H. Ab initio molecular dynamics study of adsorption sites on the (001) surfaces of 1:1 dioctahedral clay minerals. J. Phys. Chem. B 2002, 106:11515-11525.
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 11515-11525
-
-
Tunega, D.1
Benco, L.2
Haberhauer, G.3
Gerzabek, M.H.4
Lischka, H.5
-
70
-
-
83155181606
-
Advances of molecular modeling of biogeochemical interfaces in soils
-
Tunega D., Gerzabek M.H., Totsche K.U. Advances of molecular modeling of biogeochemical interfaces in soils. Geoderma 2011, 169:1-3.
-
(2011)
Geoderma
, vol.169
, pp. 1-3
-
-
Tunega, D.1
Gerzabek, M.H.2
Totsche, K.U.3
-
71
-
-
0023324665
-
Metal-ion adsorption on heterogeneous surfaces - adsorption models
-
van Riemsdijk W.H., Dewit J.C.M., Koopal L.K., Bolt G.H. Metal-ion adsorption on heterogeneous surfaces - adsorption models. J. Colloid Interface Sci. 1987, 116:511-522.
-
(1987)
J. Colloid Interface Sci.
, vol.116
, pp. 511-522
-
-
van Riemsdijk, W.H.1
Dewit, J.C.M.2
Koopal, L.K.3
Bolt, G.H.4
-
72
-
-
15344345714
-
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
-
73
-
-
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., Parrinello M. The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. J. Chem. Phys. 2005, 122.
-
(2005)
J. Chem. Phys.
, vol.122
-
-
VandeVondele, J.1
Mohamed, F.2
Krack, M.3
Hutter, J.4
Sprik, M.5
Parrinello, M.6
-
74
-
-
0035885524
-
Charge distribution multi-site complexation (CD-MUSIC) modeling of Pb(II) adsorption on gibbsite
-
Weerasooriya R., Aluthpatabendi D., Tobschall H.J. Charge distribution multi-site complexation (CD-MUSIC) modeling of Pb(II) adsorption on gibbsite. Colloids Surf., A-Physicochem. Eng. Aspects 2001, 189:131-144.
-
(2001)
Colloids Surf., A-Physicochem. Eng. Aspects
, vol.189
, pp. 131-144
-
-
Weerasooriya, R.1
Aluthpatabendi, D.2
Tobschall, H.J.3
-
75
-
-
0037410344
-
On the mechanistic modeling of As(III) adsorption on gibbsite
-
Weerasooriya R., Tobschall H.J., Wijesekara H., Arachchige E., Pathirathne K.A.S. On the mechanistic modeling of As(III) adsorption on gibbsite. Chemosphere 2003, 51:1001-1013.
-
(2003)
Chemosphere
, vol.51
, pp. 1001-1013
-
-
Weerasooriya, R.1
Tobschall, H.J.2
Wijesekara, H.3
Arachchige, E.4
Pathirathne, K.A.S.5
-
76
-
-
1842862876
-
Macroscopic and vibration spectroscopic evidence for specific bonding of arsenate on gibbsite
-
Weerasooriya R., Tobschall H.J., Wijesekara H.K.D., Bandara A. Macroscopic and vibration spectroscopic evidence for specific bonding of arsenate on gibbsite. Chemosphere 2004, 55:1259-1270.
-
(2004)
Chemosphere
, vol.55
, pp. 1259-1270
-
-
Weerasooriya, R.1
Tobschall, H.J.2
Wijesekara, H.K.D.3
Bandara, A.4
-
77
-
-
0037199450
-
Surface complexation modeling of cadmium adsorption on gibbsite
-
Weerasooriya R., Wijesekara H., Bandara A. Surface complexation modeling of cadmium adsorption on gibbsite. Colloids Surf., A-Physicochem. Eng. Aspects 2002, 207:13-24.
-
(2002)
Colloids Surf., A-Physicochem. Eng. Aspects
, vol.207
, pp. 13-24
-
-
Weerasooriya, R.1
Wijesekara, H.2
Bandara, A.3
-
78
-
-
0028583275
-
Aluminum speciation and equilibria in aqueous-solution.5. gibbsite solubility at 50-degrees-c and pH 3-9 in 0.1 molal NaCL solutions (a general-model for aluminum speciation - analytical methods)
-
Wesolowski D.J., Palmer D.A. Aluminum speciation and equilibria in aqueous-solution.5. gibbsite solubility at 50-degrees-c and pH 3-9 in 0.1 molal NaCL solutions (a general-model for aluminum speciation - analytical methods). Geochim. Cosmochim. Acta 1994, 58:2947-2969.
-
(1994)
Geochim. Cosmochim. Acta
, vol.58
, pp. 2947-2969
-
-
Wesolowski, D.J.1
Palmer, D.A.2
|