-
1
-
-
47049119543
-
Acid-base properties of a goethite surface model: a theoretical view
-
Aquino A.J.A., Tunega D., Haberhauer G., Gerzabek M.H., and Lischka H. Acid-base properties of a goethite surface model: a theoretical view. Geochim. Cosmochim. Acta 72 (2008) 3587-3602
-
(2008)
Geochim. Cosmochim. Acta
, vol.72
, pp. 3587-3602
-
-
Aquino, A.J.A.1
Tunega, D.2
Haberhauer, G.3
Gerzabek, M.H.4
Lischka, H.5
-
3
-
-
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., and Doud D. Bond-valence methods for pK(a) prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects. Geochim. Cosmochim. Acta 70 (2006) 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
-
5
-
-
0035812838
-
Surface science - how minerals react with water
-
Brown G.E. Surface science - how minerals react with water. Science 294 (2001) 67-70
-
(2001)
Science
, vol.294
, pp. 67-70
-
-
Brown, G.E.1
-
6
-
-
35649018084
-
Interfacial water structure on the (0 1 2) surface of hematite: ordering and reactivity in comparison with corundum
-
Catalano J.G., Fenter P., and Park C. Interfacial water structure on the (0 1 2) surface of hematite: ordering and reactivity in comparison with corundum. Geochim. Cosmochim. Acta 71 (2007) 5313-5324
-
(2007)
Geochim. Cosmochim. Acta
, vol.71
, pp. 5313-5324
-
-
Catalano, J.G.1
Fenter, P.2
Park, C.3
-
7
-
-
0000741703
-
Ion transport and interatomic potentials in alkaline-earth-fluoride crystals
-
Catlow C.R.A., Norgett M., and Ross T.A. Ion transport and interatomic potentials in alkaline-earth-fluoride crystals. J. Phys. C Solid State Phys. 10 (1977) 1627-1640
-
(1977)
J. Phys. C Solid State Phys.
, vol.10
, pp. 1627-1640
-
-
Catlow, C.R.A.1
Norgett, M.2
Ross, T.A.3
-
8
-
-
34548675814
-
Atomistic simulations of calcite nanoparticles and their interaction with water
-
Cooke D.J., and Elliott J.A. Atomistic simulations of calcite nanoparticles and their interaction with water. J. Chem. Phys. 127 (2007) 9
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 9
-
-
Cooke, D.J.1
Elliott, J.A.2
-
9
-
-
0037763946
-
Calculating the vibrational thermodynamic properties of bulk oxides using lattice dynamics and molecular dynamics
-
Cooke D.J., Parker S.C., and Osguthorpe D.J. Calculating the vibrational thermodynamic properties of bulk oxides using lattice dynamics and molecular dynamics. Phys. Rev. B 67 (2003)
-
(2003)
Phys. Rev. B
, vol.67
-
-
Cooke, D.J.1
Parker, S.C.2
Osguthorpe, D.J.3
-
12
-
-
0000749316
-
Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water
-
de Leeuw N.H., and Parker S.C. Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water. Phys. Rev. B 58 (1998) 13901-13908
-
(1998)
Phys. Rev. B
, vol.58
, pp. 13901-13908
-
-
de Leeuw, N.H.1
Parker, S.C.2
-
13
-
-
34548433670
-
Theory of dielectric constants of alkali halide crystals
-
Dick A.W., and Overhauser B.G. Theory of dielectric constants of alkali halide crystals. Phys. Rev. 112 (1958) 90-103
-
(1958)
Phys. Rev.
, vol.112
, pp. 90-103
-
-
Dick, A.W.1
Overhauser, B.G.2
-
14
-
-
84977266737
-
Die berechnung optisher und elektostatischer gitterpotentiale
-
Ewald P.P. Die berechnung optisher und elektostatischer gitterpotentiale. Ann. Phys. 64 (1921) 253
-
(1921)
Ann. Phys.
, vol.64
, pp. 253
-
-
Ewald, P.P.1
-
15
-
-
0031713039
-
Molecular statics calculations of proton binding to goethite surfaces: thermodynamic modeling of the surface charging and protonation of goethite in aqueous solution
-
Felmy A.R., and Rustad J.R. Molecular statics calculations of proton binding to goethite surfaces: thermodynamic modeling of the surface charging and protonation of goethite in aqueous solution. Geochim. Cosmochim. Acta 62 (1998) 25-31
-
(1998)
Geochim. Cosmochim. Acta
, vol.62
, pp. 25-31
-
-
Felmy, A.R.1
Rustad, J.R.2
-
16
-
-
7444225851
-
Discoloration and mineralization of orange II using different heterogeneous catalysts containing Fe: a comparative study
-
Feng J.Y., Hu X.J., and Yue P.L. Discoloration and mineralization of orange II using different heterogeneous catalysts containing Fe: a comparative study. Environ. Sci. Technol. 38 (2004) 5773-5778
-
(2004)
Environ. Sci. Technol.
, vol.38
, pp. 5773-5778
-
-
Feng, J.Y.1
Hu, X.J.2
Yue, P.L.3
-
17
-
-
0344099085
-
Structure of the orthoclase (0 0 1)- and (0 1 0)-water interfaces by high-resolution X-ray reflectivity
-
Fenter P., Cheng L., Park C., Zhang Z., and Sturchio N.C. Structure of the orthoclase (0 0 1)- and (0 1 0)-water interfaces by high-resolution X-ray reflectivity. Geochim. Cosmochim. Acta 67 (2003) 4267-4275
-
(2003)
Geochim. Cosmochim. Acta
, vol.67
, pp. 4267-4275
-
-
Fenter, P.1
Cheng, L.2
Park, C.3
Zhang, Z.4
Sturchio, N.C.5
-
18
-
-
0035975449
-
Structure of barite (0 0 1)- and (2 1 0)-water interfaces
-
Fenter P., McBride M.T., Srajer G., Sturchio N.C., and Bosbach D. Structure of barite (0 0 1)- and (2 1 0)-water interfaces. J. Phys. Chem. B 105 (2001) 8112-8119
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 8112-8119
-
-
Fenter, P.1
McBride, M.T.2
Srajer, G.3
Sturchio, N.C.4
Bosbach, D.5
-
19
-
-
0033015720
-
Mechanism of pyrite dissolution in the presence of Thiobacillus ferrooxidans
-
Fowler T.A., Holmes P.R., and Crundwell F.K. Mechanism of pyrite dissolution in the presence of Thiobacillus ferrooxidans. Appl. Environ. Microbiol. 65 (1999) 2987-2993
-
(1999)
Appl. Environ. Microbiol.
, vol.65
, pp. 2987-2993
-
-
Fowler, T.A.1
Holmes, P.R.2
Crundwell, F.K.3
-
20
-
-
10044298696
-
Three-dimensional structure of the calcite-water interface by surface X-ray scattering
-
Geissbuhler P., Fenter P., DiMasi E., Srajer G., Sorensen L.B., and Sturchio N.C. Three-dimensional structure of the calcite-water interface by surface X-ray scattering. Surf. Sci. 573 (2004) 191-203
-
(2004)
Surf. Sci.
, vol.573
, pp. 191-203
-
-
Geissbuhler, P.1
Fenter, P.2
DiMasi, E.3
Srajer, G.4
Sorensen, L.B.5
Sturchio, N.C.6
-
21
-
-
29244480642
-
Molecular-scale processes involving nanoparticulate minerals in biogeochemical systems
-
Gilbert B., and Banfield J.F. Molecular-scale processes involving nanoparticulate minerals in biogeochemical systems. Mol. Geomicrobiol. (2005) 109-155
-
(2005)
Mol. Geomicrobiol.
, pp. 109-155
-
-
Gilbert, B.1
Banfield, J.F.2
-
23
-
-
0001538909
-
Canonical dynamics - equilibrium phase-space distributions
-
Hoover W.G. Canonical dynamics - equilibrium phase-space distributions. Phys. Rev. A 31 (1985) 1695-1697
-
(1985)
Phys. Rev. A
, vol.31
, pp. 1695-1697
-
-
Hoover, W.G.1
-
26
-
-
17444429943
-
Molecular dynamics simulations of the interactions between water and inorganic solids
-
Kerisit S., Cooke D.J., Spagnoli D., and Parker S.C. Molecular dynamics simulations of the interactions between water and inorganic solids. J. Mater. Chem. 15 (2005) 1454-1462
-
(2005)
J. Mater. Chem.
, vol.15
, pp. 1454-1462
-
-
Kerisit, S.1
Cooke, D.J.2
Spagnoli, D.3
Parker, S.C.4
-
27
-
-
66149142080
-
Free energy of adsorption of water and calcium on the 1 0 (1)over-bar-4 calcite surface
-
Kerisit S., and Parker S.C. Free energy of adsorption of water and calcium on the 1 0 (1)over-bar-4 calcite surface. Chem. Commun. 5 (2004) 2-53
-
(2004)
Chem. Commun.
, vol.5
, pp. 2-53
-
-
Kerisit, S.1
Parker, S.C.2
-
28
-
-
4043164048
-
Free energy of adsorption of water and metal ions on the 104 calcite surface
-
Kerisit S., and Parker S.C. Free energy of adsorption of water and metal ions on the 104 calcite surface. J. Am. Chem. Soc. 126 (2004) 10152-10161
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 10152-10161
-
-
Kerisit, S.1
Parker, S.C.2
-
32
-
-
33751158845
-
Simulation of water transport through a lipid-membrane
-
Marrink S.J., and Berendsen H.J.C. Simulation of water transport through a lipid-membrane. J. Phys. Chem. 98 (1994) 4155-4168
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 4155-4168
-
-
Marrink, S.J.1
Berendsen, H.J.C.2
-
33
-
-
34548399781
-
Applications of molecular dynamics DL_POLY codes to interfaces of inorganic materials
-
Martin P., Spagnoli D., Marmier A., Parker S.C., Sayle D.C., and Watson G.W. Applications of molecular dynamics DL_POLY codes to interfaces of inorganic materials. Mol. Simul. 32 (2006) 1079-1093
-
(2006)
Mol. Simul.
, vol.32
, pp. 1079-1093
-
-
Martin, P.1
Spagnoli, D.2
Marmier, A.3
Parker, S.C.4
Sayle, D.C.5
Watson, G.W.6
-
34
-
-
2042467028
-
Shell-model simulations by adiabatic dynamics
-
Mitchell P.J., and Fincham D. Shell-model simulations by adiabatic dynamics. J. Phys. Condes. Matter 5 (1993) 1031-1038
-
(1993)
J. Phys. Condes. Matter
, vol.5
, pp. 1031-1038
-
-
Mitchell, P.J.1
Fincham, D.2
-
35
-
-
41149090312
-
Size-driven structural and thermodynamic complexity in iron oxides
-
Navrotsky A., Mazeina L., and Majzlan J. Size-driven structural and thermodynamic complexity in iron oxides. Science 319 (2008) 1635-1638
-
(2008)
Science
, vol.319
, pp. 1635-1638
-
-
Navrotsky, A.1
Mazeina, L.2
Majzlan, J.3
-
36
-
-
0142025560
-
Structure and dynamics of hydrated ions
-
Ohtaki H., and Radnai T. Structure and dynamics of hydrated ions. Chem. Rev. 93 (1993) 1157-1204
-
(1993)
Chem. Rev.
, vol.93
, pp. 1157-1204
-
-
Ohtaki, H.1
Radnai, T.2
-
37
-
-
0032516657
-
Imperfect oriented attachment: dislocation generation in defect-free nanocrystals
-
Penn R.L., and Banfield J.F. Imperfect oriented attachment: dislocation generation in defect-free nanocrystals. Science 281 (1998) 969-971
-
(1998)
Science
, vol.281
, pp. 969-971
-
-
Penn, R.L.1
Banfield, J.F.2
-
38
-
-
15844381550
-
The influence of edge sites on the development of surface charge on goethite nanoparticles: a molecular dynamics investigation
-
Rustad J.R., and Felmy A.R. The influence of edge sites on the development of surface charge on goethite nanoparticles: a molecular dynamics investigation. Geochim. Cosmochim. Acta 69 (2005) 1405-1411
-
(2005)
Geochim. Cosmochim. Acta
, vol.69
, pp. 1405-1411
-
-
Rustad, J.R.1
Felmy, A.R.2
-
39
-
-
0029729638
-
Molecular statics calculations of proton binding to goethite surfaces: a new approach to estimation of stability constants for multisite surface complexation models
-
Rustad J.R., Felmy A.R., and Hay B.P. Molecular statics calculations of proton binding to goethite surfaces: a new approach to estimation of stability constants for multisite surface complexation models. Geochim. Cosmochim. Acta 60 (1996) 1563-1576
-
(1996)
Geochim. Cosmochim. Acta
, vol.60
, pp. 1563-1576
-
-
Rustad, J.R.1
Felmy, A.R.2
Hay, B.P.3
-
40
-
-
0345534639
-
Molecular modeling of the surface charging of hematite - II. Optimal proton distribution and simulation of surface charge versus pH relationships
-
Rustad J.R., Wasserman E., and Felmy A.R. Molecular modeling of the surface charging of hematite - II. Optimal proton distribution and simulation of surface charge versus pH relationships. Surf. Sci. 424 (1999) 28-35
-
(1999)
Surf. Sci.
, vol.424
, pp. 28-35
-
-
Rustad, J.R.1
Wasserman, E.2
Felmy, A.R.3
-
41
-
-
0031573978
-
Absolute aggregation rate constants of hematite particles in aqueous suspensions: a comparison of two different surface morphologies
-
Schudel M., Behrens S.H., Holthoff H., Kretzschmar R., and Borkovec M. Absolute aggregation rate constants of hematite particles in aqueous suspensions: a comparison of two different surface morphologies. J. Colloid Interface Sci. 196 (1997) 241-253
-
(1997)
J. Colloid Interface Sci.
, vol.196
, pp. 241-253
-
-
Schudel, M.1
Behrens, S.H.2
Holthoff, H.3
Kretzschmar, R.4
Borkovec, M.5
-
42
-
-
21644453231
-
Electronic structures of iron(III) and manganese(IV) (hydr)oxide minerals: thermodynamics of photochemical reductive dissolution in aquatic environments
-
Sherman D.M. Electronic structures of iron(III) and manganese(IV) (hydr)oxide minerals: thermodynamics of photochemical reductive dissolution in aquatic environments. Geochim. Cosmochim. Acta 69 (2005) 3249-3255
-
(2005)
Geochim. Cosmochim. Acta
, vol.69
, pp. 3249-3255
-
-
Sherman, D.M.1
-
43
-
-
0030175155
-
DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package
-
Smith W., and Forester T.R. DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package. J. Mol. Graph. 14 (1996) 136-141
-
(1996)
J. Mol. Graph.
, vol.14
, pp. 136-141
-
-
Smith, W.1
Forester, T.R.2
-
44
-
-
33646875016
-
Molecular dynamics simulations of the interaction between the surfaces of polar solids and aqueous solutions
-
Spagnoli D., Cooke D.J., Kerisit S., and Parker S.C. Molecular dynamics simulations of the interaction between the surfaces of polar solids and aqueous solutions. J. Mater. Chem. 16 (2006) 1997-2006
-
(2006)
J. Mater. Chem.
, vol.16
, pp. 1997-2006
-
-
Spagnoli, D.1
Cooke, D.J.2
Kerisit, S.3
Parker, S.C.4
-
45
-
-
33747820868
-
Atomistic simulation of the free energies of dissolution of ions from flat and stepped calcite surfaces
-
Spagnoli D., Kerisit S., and Parker S.C. Atomistic simulation of the free energies of dissolution of ions from flat and stepped calcite surfaces. J. Cryst. Growth 294 (2006) 103-110
-
(2006)
J. Cryst. Growth
, vol.294
, pp. 103-110
-
-
Spagnoli, D.1
Kerisit, S.2
Parker, S.C.3
-
46
-
-
33846119665
-
Surface diffraction study of the hydrated hematite (1 (1) over-bar-0 2) surface
-
Tanwar K.S., Lo C.S., Eng P.J., Catalano J.G., Walko D.A., Brown G.E., Waychunas G.A., Chaka A.M., and Trainor T.P. Surface diffraction study of the hydrated hematite (1 (1) over-bar-0 2) surface. Surf. Sci. 601 (2007) 460-474
-
(2007)
Surf. Sci.
, vol.601
, pp. 460-474
-
-
Tanwar, K.S.1
Lo, C.S.2
Eng, P.J.3
Catalano, J.G.4
Walko, D.A.5
Brown, G.E.6
Waychunas, G.A.7
Chaka, A.M.8
Trainor, T.P.9
-
47
-
-
10044224848
-
Structure and reactivity of the hydrated (0 0 1) hematite surface
-
Trainor T.P., Chaka A.M., Eng P.J., Newville M., Waychunas G.A., Catalano J.G., and Brown J.G.E. Structure and reactivity of the hydrated (0 0 1) hematite surface. Surf. Sci. 573 (2004) 204-224
-
(2004)
Surf. Sci.
, vol.573
, pp. 204-224
-
-
Trainor, T.P.1
Chaka, A.M.2
Eng, P.J.3
Newville, M.4
Waychunas, G.A.5
Catalano, J.G.6
Brown, J.G.E.7
-
48
-
-
22944467757
-
Computer "experiments" on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules
-
Verlet L. Computer "experiments" on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules. Phys. Rev. 159 (1967) 98LP-103LP
-
(1967)
Phys. Rev.
, vol.159
-
-
Verlet, L.1
-
49
-
-
34247893680
-
Calculation of water-exchange rates on aqueous polynuclear clusters and at oxide-water interfaces
-
Wang J.W., Rustad J.R., and Casey W.H. Calculation of water-exchange rates on aqueous polynuclear clusters and at oxide-water interfaces. Inorg. Chem. 46 (2007) 2962-2964
-
(2007)
Inorg. Chem.
, vol.46
, pp. 2962-2964
-
-
Wang, J.W.1
Rustad, J.R.2
Casey, W.H.3
-
50
-
-
0345927893
-
Atomistic simulation of dislocations, surfaces and interfaces in MgO
-
Watson G.W., Kelsey E.T., deLeeuw N.H., Harris D.J., and Parker S.C. Atomistic simulation of dislocations, surfaces and interfaces in MgO. J. Chem. Soc. Faraday Trans. 92 (1996) 433-438
-
(1996)
J. Chem. Soc. Faraday Trans.
, vol.92
, pp. 433-438
-
-
Watson, G.W.1
Kelsey, E.T.2
deLeeuw, N.H.3
Harris, D.J.4
Parker, S.C.5
-
51
-
-
27644585317
-
Surface complexation studied via combined grazing-incidence EXAFS and surface diffraction: arsenate an hematite (0 0 0 1) and (1 0-1 2)
-
Waychunas G., Trainor T., Eng P., Catalano J., Brown G., Davis J., Rogers J., and Bargar J. Surface complexation studied via combined grazing-incidence EXAFS and surface diffraction: arsenate an hematite (0 0 0 1) and (1 0-1 2). Anal. Bioanal. Chem. 383 (2005) 12-27
-
(2005)
Anal. Bioanal. Chem.
, vol.383
, pp. 12-27
-
-
Waychunas, G.1
Trainor, T.2
Eng, P.3
Catalano, J.4
Brown, G.5
Davis, J.6
Rogers, J.7
Bargar, J.8
-
52
-
-
24344502761
-
Nanoparticulate iron oxide minerals in soils and sediments: unique properties and contaminant scavenging mechanisms
-
Waychunas G.A., Kim C.S., and Banfield J.F. Nanoparticulate iron oxide minerals in soils and sediments: unique properties and contaminant scavenging mechanisms. J. Nanopart. Res. 7 (2005) 409-433
-
(2005)
J. Nanopart. Res.
, vol.7
, pp. 409-433
-
-
Waychunas, G.A.1
Kim, C.S.2
Banfield, J.F.3
-
53
-
-
0001421454
-
On the question of speed of growth and dissolution of crystal surfaces
-
Wulff G. On the question of speed of growth and dissolution of crystal surfaces. Kristallogr. Kristallgeom. 34 (1901) 449-530
-
(1901)
Kristallogr. Kristallgeom.
, vol.34
, pp. 449-530
-
-
Wulff, G.1
-
54
-
-
0041363274
-
Water-driven structure transformation in nanoparticles at room temperature
-
Zhang H.Z., Gilbert B., Huang F., and Banfield J.F. Water-driven structure transformation in nanoparticles at room temperature. Nature 424 (2003) 1025-1029
-
(2003)
Nature
, vol.424
, pp. 1025-1029
-
-
Zhang, H.Z.1
Gilbert, B.2
Huang, F.3
Banfield, J.F.4
-
55
-
-
34347334472
-
Interaction between water molecules and zinc sulfide nanoparticles studied by temperature-programmed desorption and molecular dynamics simulations
-
Zhang H.Z., Rustad J.R., and Banfield J.F. Interaction between water molecules and zinc sulfide nanoparticles studied by temperature-programmed desorption and molecular dynamics simulations. J. Phys. Chem. A 111 (2007) 5008-5014
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 5008-5014
-
-
Zhang, H.Z.1
Rustad, J.R.2
Banfield, J.F.3
-
56
-
-
45249109470
-
Structures and charging of alpha-alumina (0 0 0 1)/water interfaces studied by sum-frequency vibrational spectroscopy
-
Zhang L., Tian C., Waychunas G.A., and Shen Y.R. Structures and charging of alpha-alumina (0 0 0 1)/water interfaces studied by sum-frequency vibrational spectroscopy. J. Am. Chem. Soc. 130 (2008) 7686-7694
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 7686-7694
-
-
Zhang, L.1
Tian, C.2
Waychunas, G.A.3
Shen, Y.R.4
|