Molecular Dynamics Simulations of Adsorption of Organic Compounds at the Clay Mineral/Aqueous Solution Interface
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[1] B. Teppen,et al. Potential contributions of smectite clays and organic matter to pesticide retention in soils. , 2001, Journal of agricultural and food chemistry.
[2] Brian J. Teppen,et al. Molecular dynamics simulations of the adsorption of proteins on clay mineral surfaces , 2000 .
[3] Ching-Hsing Yu,et al. Molecular Dynamics Simulations of the Adsorption of Methylene Blue at Clay Mineral Surfaces , 2000 .
[4] D. Smith. Molecular Computer Simulations of the Swelling Properties and Interlayer Structure of Cesium Montmorillonite , 1998 .
[5] H. Schenk,et al. Molecular Simulations of Montmorillonite Intercalated with Aluminum Complex Cations. Part II: Intercalation with Al(OH)3-Fragment Polymers , 1998 .
[6] H. Schenk,et al. Molecular Simulations of Montmorillonite Intercalated with Aluminum Complex Cations. Part I: Intercalation with [Al13O4(OH)24+x(H2O)12−x](7−x)+ , 1998 .
[7] G. Sposito,et al. Monte Carlo and Molecular Dynamics Studies of Interlayer Structure in Li(H2O)3−Smectites , 1998 .
[8] A. Fitch,et al. Computational Studies Compared to Electrochemical Measurements of Intercalation of Cationic Compounds in Wyoming Montmorillonite , 1997 .
[9] G. Sposito,et al. Monte Carlo and Molecular Dynamics Simulations of Interfacial Structure in Lithium-Montmorillonite Hydrates , 1997 .
[10] J. Rustad,et al. Molecular statics calculations for iron oxide and oxyhydroxide minerals: Toward a flexible model of the reactive mineral-water interface , 1996 .
[11] J. Rustad,et al. Molecular statics calculations of proton binding to goethite surfaces: A new approach to estimation of stability constants for multisite surface complexation models , 1996 .
[12] B. Smit,et al. The Swelling of Clays: Molecular Simulations of the Hydration of Montmorillonite , 1996, Science.
[13] A. Yamagishi,et al. Monte Carlo Simulations on Intercalation of Tris(1,10-phenanthroline)metal(II) by Saponite Clay , 1996 .
[14] Peter V. Coveney,et al. Monte Carlo Molecular Modeling Studies of Hydrated Li-, Na-, and K-Smectites: Understanding the Role of Potassium as a Clay Swelling Inhibitor , 1995 .
[15] P. Coveney,et al. Molecular Modeling of Clay Hydration: A Study of Hysteresis Loops in the Swelling Curves of Sodium Montmorillonites , 1995 .
[16] C. Catlow,et al. Chiral Recognition Among Tris(diimine)-Metal Complexes. 4. Atomistic Computer Modeling of a Monolayer of [Ru(bpy)3]2+ Intercalated into a Smectite Clay , 1995 .
[17] G. Sposito,et al. Computer Simulation of Interlayer Molecular Structure in Sodium Montmorillonite Hydrates , 1995 .
[18] Timothy S Bush,et al. Structures of Quaternary Ru and Sb Oxides by Computer Simulation , 1995 .
[19] G. Sposito,et al. Monte Carlo Simulation of Interlayer Molecular Structure in Swelling Clay Minerals. 1. Methodology , 1995 .
[20] J. Sauer,et al. MOLECULAR MECHANICS POTENTIAL FOR SILICA AND ZEOLITE CATALYSTS BASED ON AB INITIO CALCULATIONS 2 , 1995 .
[21] G. Sposito,et al. Monte Carlo Simulation of Interlayer Molecular Structure in Swelling Clay Minerals. 2. Monolayer Hydrates , 1995 .
[22] J. Rustad,et al. A molecular dynamics study of solvated orthosilicic acid and orthosilicate anion using parameterized potentials , 1995 .
[23] C. Catlow,et al. STRUCTURE OF IRON-SUBSTITUTED ZSM-5 , 1995 .
[24] Ming-Jing Hwang,et al. Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules , 1994, J. Comput. Chem..
[25] D. Bish. Rietveld Refinement of the Kaolinite Structure at 1.5 K , 1993 .
[26] A. Delville. Structure and properties of confined liquids: a molecular model of the clay-water interface , 1993 .
[27] A. Delville,et al. Adsorption of vapor at a solid interface: a molecular model of clay wetting , 1993 .
[28] D. R. Collins,et al. Determination of acoustic phonon dispersion curves in layer silicates by inelastic neutron scattering and computer simulation techniques , 1993 .
[29] D. R. Collins,et al. Computer simulation of structures and cohesive properties of micas , 1992 .
[30] A. Yamagishi,et al. Theoretical studies on racemic adsorption of tris(1,10-phenanthroline)metal(II) by a clay: Monte Carlo simulations , 1992 .
[31] A. Yamagishi,et al. Theoretical study on the interactions between a metal chelate and a clay : Monte Carlo simulations , 1992 .
[32] T. Arias,et al. Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .
[33] Keith Refson,et al. Computer simulation of interlayer water in 2:1 clays , 1991 .
[34] J. Banavar,et al. Computer Simulation of Liquids , 1988 .
[35] S. Guggenheim,et al. Single crystal X-ray refinement of pyrophyllite-1Tc , 1981 .
[36] H. Saalfeld,et al. Refinement of the crystal structure of gibbsite, Al(OH)3 , 1974 .
[37] J. W. Halley,et al. Molecular dynamics simulation of iron(III) and its hydrolysis products in aqueous solution , 1995 .
[38] Joachim Sauer,et al. Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silica , 1994 .
[39] J. Nicholas,et al. Molecular modeling of the enthalpies of adsorption of hydrocarbons on smectite clay , 1994 .
[40] C. R. A. Catlow,et al. Ab initio potentials for the calculation of the dynamical and elastic properties of α-quartz , 1993 .