1 |
Castro, E.A.S. and Martins, J.B.L. (2005) Theoretical study of kaolinite. Int. J. Quantum Chem., 103, 550-556
DOI
ScienceOn
|
2 |
Ferreiro, E.A. and Bussetti, S.G. (2003) Partial specific adsorption of organic molecules in binary mixtures of adsorbents: 2,2'-bipyridine on kaolinite and hematite and 1,10-phenanthroline on montmorillonite and hydroxy-Al montmorillonite. J. Colloid. .Interf. Sci., 262, 32-37
DOI
ScienceOn
|
3 |
Gorb, L., Lutchyn, R., Zub, Y., Leszczynska, D. and Leszczynski, J. (2006) The origin of the interaction of 1,3,5-trinitrobenzene with siloxane surface of clay minerals. J. Mol. Struc.-Theochem, 766, 151-157
DOI
ScienceOn
|
4 |
Hammann, D.R., Schluter, M. and Chiang, C. (1979) Norm-Conserving Pseudopotentials. Phys. Rev. Lett., 43, 1494-1497
DOI
|
5 |
Kowalska, M., Guler, H. and Cocke, D.L. (1994) Interactions of clay minerals with organic pollutants. Sci. Total Environ., 141, 223-240
DOI
ScienceOn
|
6 |
Lee, S.K., Musgrave, C.B., Zhao, P. and Stebbins, J.F. (2001) Topological disorder and reactivity of borosilicate glasses: quantum chemical calculations and 17O and 11B NMR. J. Phys. Chem. B, 105, 12583-12595
DOI
ScienceOn
|
7 |
Lee, S.K. and Stebbins, J.F. (2003) O atom sites in natural kaolinite and muscovite: O-17 MAS and 3QMAS NMR study. Am. Mineral., 88, 493-500
DOI
|
8 |
Michalkova, A., Szymczak, I.J. and Leszczynski, J. (2005) Adsorption of 2,4-dinitrotoluene on dickite: The role of H-bonding. Struct. Chem., 16, 325- 337
DOI
|
9 |
Michalkova, A., Tunega, D. and Nagy, L.T. (2002) Theoretical study of interactions of dickite and kaolinite with small organic molecules. J. Mol. Struc.-Theochem, 581, 37-49
DOI
ScienceOn
|
10 |
Park, C., Fenter, P.A., Sturchio, N.C. and Regalbuto, J.R. (2005) Probing outer-sphere adsorption of aqueous metal complexes at the oxide-water interface with resonant anomalous X-ray reflectivity. Phys. Rev. Lett., 94, 076104
|
11 |
Pennell, K.D., Rhue, R.D., Rao, P.S.C. and Johnston, C.T. (1992) Vapor-Phase Sorption of p-Xylene and Water on Soils and Clay Minerals. Environ. Sci. Technol., 26, 756-763
DOI
|
12 |
Rytwo, G., Nir, S. and Margulies, L. (1995) Interactions of monovalent organic cations with montmorillonite - adsorption studies and model calculations. Soil Sci. Soc. Am. J., 59, 554-564
DOI
ScienceOn
|
13 |
Tunney, J.J. and Detellier, C. (1996) Aluminosilicate Nanocomposite Materials. Poly(ethylene glycol)- Kaolinite Intercalates. Chem. Mater., 8, 927-935
DOI
ScienceOn
|
14 |
Simpson, A.J., Simpson, M.J., Kingery, W.L., Lefebvre, B.A., Moser, A., Williams, A.J., Kvasha, M. and Kelleher, B.P. (2006) The application of H-1 high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes. Langmuir, 22, 4498-4503
DOI
ScienceOn
|
15 |
Teppen, B.J., Yu, C.H., Newton, S.Q., Miller, D.M. and Schafer, L. (2002) Quantum molecular dynamics simulations regarding the dechlorination of trichloro ethene in the interlayer space of the 2 : 1 clay mineral nontronite. J. Phys. Chem. A, 106, 5498-5503
DOI
ScienceOn
|
16 |
Tossel, J.D. (2001). Calculating the NMR Properties of Minerals, Glasses, and Aqueous Species. In: Cygan, R.T. and Kubicki, J.D. (eds.), Molecular Modeling Theory: Applications in the Geosciences, Reviews in Mineralogy and Geochemistry, vol. 42, Mineral. Soc. America, 437-458
|
17 |
van Duin, A.C.T. and Larter, S.R. (2001) Molecular dynamics investigation into the adsorption of organic compounds on kaolinite surfaces. Org. Geochem., 32, 143-150
DOI
ScienceOn
|
18 |
Xu, S.H. and Boyd, S.A. (1995) Cationic surfactant adsorption by swelling and nonswelling layer silicates. Langmuir, 11, 2508-2514
DOI
ScienceOn
|
19 |
Yariv, S. (1996) Thermo-IR-spectroscopy analysis of the interactions between organic pollutants and clay minerals. Thermochim. Acta, 274, 1-35
DOI
ScienceOn
|
20 |
Knezovich, J. P., Harrison, F.L. and Wilhelm, R.G. (1987) The Bioavailability of Sediment-sorbed Organic Chemicals: A Review. Water. Air. Soil. Poll., 32, 233-245
|
21 |
Ukrainczyk, L. and Smith, K.A. (1996) Solid state N-15 NMR study of pyridine adsorption on clay minerals Environ. Sci. Technol., 30, 3167-3176
DOI
ScienceOn
|
22 |
Jaynes, W.F. and Boyd, S.A. (1991) Clay mineral type and organic compound sorption by hexadcyltrimethylammonium- exchanged clays. Soil Sci. Soc. Am. J., 55, 43-48
DOI
|
23 |
Catalano, J.G. and Brown, G.E. (2005) Uranyl adsorption onto montmorillonite: Evaluation of binding sites and carbonate complexation. Geochim. Cosmochim. Ac., 69, 2995-3005
DOI
ScienceOn
|
24 |
Chatterjee, A., Ebina, T., Iwasaki, T. and Mizukami, F. (2003) Intermolecular reactivity study to scale adsorption property of para- and meta-substituted nitrobenzene over 2 : 1 dioctahedral smectite. J. Chem. Phys., 118, 10212-10220
DOI
ScienceOn
|
25 |
Lee, S.K. (2004) Structure of oxide glasses and melts at high temperature: quantum chemical calculation and solid state NMR. J. Phys. Chem. B, 108, 5889-5900
DOI
ScienceOn
|
26 |
Svensson, M., Humbel, S., Froese, R.D.J., Matsubara, T., Sieber, S. and Morokuma, K. (1996) ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels-Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition. J. Phys. Chem., 100, 19357-19363
DOI
ScienceOn
|
27 |
Morrissey, F.A. and Grismer, M.E. (1999) Kinetics of volatile organic compound sorption/desorption on clay minerals. J. Contam. Hydrol., 36, 291-312
DOI
ScienceOn
|
28 |
Novotny, V. (1987) Applications of Nonaqueous Colloids. Colloid. Surface A, 24, 361-375
DOI
ScienceOn
|
29 |
Lee, S.S., Nagy, K.L., Fenter, P. and Sturchio, N.C. (2005) In situ x-ray reflectivity study of the mica- fulvic acid interface. Geochim. Cosmochim. Ac., 69, A491-A491
|
30 |
Bernholc, J. (1999) Computational materials science: the era of applied quantum mechanics. Phys. Today, 30-35
|
31 |
Michalkova, A., Martinez, J., Zhikol, O.A., Gorb, L., Shishkin, O.V., Leszczynska, D. and Leszczynski, J. (2006) Theoretical study of adsorption of Sarin and Soman on tetrahedral edge clay mineral fragments. J. Phys. Chem. B, 110, 21175-21183
DOI
ScienceOn
|
32 |
Akyuz, S., Akyuz, T. and Davies, J.E.D. (2000) FTIR and FT-Raman spectroscopic investigations of adsorption of 2,2'-biquinoline by smectite group clay minerals from Anatolia. Vib. Spectrosc., 22, 11-17
DOI
ScienceOn
|
33 |
Bajpai, A.K. and Vishwakarma, N. (2003) Adsorption of polyvinylalcohol onto Fuller's earth surfaces. Colloid. Surface. A., 220, 117-130
DOI
ScienceOn
|
34 |
Benco, L., Tunega, D., Hafner, J. and Lischka, H. (2001) Upper limit of the O-H center dot center dot center dot O hydrogen bond. Ab initio study of the kaolinite structure. J. Phys. Chem. B, 105, 10812-10817
DOI
ScienceOn
|
35 |
Lee, S.K. and Stebbins, J.F. (2006) Disorder and the extent of polymerization in calcium silicate and aluminosilicate glasses: O-17 NMR results and quantum chemical molecular orbital calculations. Geochim. Cosmochim Ac., 70, 4275-4286
DOI
ScienceOn
|
36 |
McQuarrie, D.A. and Simon, J.D. (1997) Physical Chemistry: a molecular approach, University Science Books, Sausalito, 1360p
|
37 |
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.J.A., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, S., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Rega, N., Salvador, P., Dannenberg, J.J., Malick, D.K., Rabuck, A.D., Raghavachari, A.D., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Baboul, A.G., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P, Komaromi, I., Gomperts, R., Martin, R.L., Fox, O.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Gonzalez, C., Head-Gordon, M., Replogle, E.S. and Pople, J.A. (2002) Gaussian 98. Gaussian, Inc., Pittsburgh
|
38 |
Jokic, A., Cutler, J.N., Ponomarenko, E., van der Kamp, G. and Anderson, D.W. (2003) Organic carbon and sulphur compounds in wetland soils: Insights on structure and transformation processes using K-edge XANES and NMR spectroscopy. Geochim. Cosmochim. Ac., 67, 2585-2597
DOI
ScienceOn
|
39 |
Sauer, J., Ugliengo, P., Garrone, E. and Saunders, V.R. (1994) Theoretical Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment. Chem. Rev., 94, 2095-2160
DOI
ScienceOn
|
40 |
Goss, K.U. (1994) Adsorption of organic vapors on polar mineral surfaces and on a bulk water surface; development of an empirical predictive model. Environ. Sci. Technol., 28, 640-645
DOI
ScienceOn
|
41 |
Oday, P.A., Brown, G.E. and Parks, G.A. (1994) X-ray absorption spectroscopy of cobalt (II) multinuclear surface complexes and surface precipitates on kaolinite. J. Colloid Interf. Sci., 165, 269-289
DOI
ScienceOn
|
42 |
Ogawa, M. and Kuroda, K. (1995) Photofunctions of Intercalation Compounds. Chem. Rev., 95, 399- 438
DOI
ScienceOn
|
43 |
Pelmenschikov, A. and Leszczynski, J. (1999) Adsorption of 1,3,5-trinitrobenzene on the siloxane sites of clay minerals: Ab initio calculations of molecular models. J. Phys. Chem. B, 103, 6886- 6890
DOI
ScienceOn
|
44 |
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.J.A., Vreven, T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, O.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez. C. and Pople, J.A. (2004) Gaussian 03. Gaussian, Inc., Wallingford
|
45 |
Mehring, M. (1983) Principles of High Resolution NMR in Solids, Springer-Verlag, Berlin Heidelberg New York, 342p
|
46 |
Murgich, J. and Rodriguez M.I. (1998) Interatomic Interactions in the Adsorption of Asphaltenes and Resins on Kaolinite Calculated by Molecular Dynamics. Energ. Fuel., 12, 339-343
DOI
ScienceOn
|
47 |
Mikusinska-Planner, A. (1992) Structure of Liquid Benzyl Alcohol at 293 K. Acta Crystallogr. B, 48, 37-41
DOI
|
48 |
Becke, A.D. (1993) A new mixing of Hartree-Fock and local density-functional theories. J. Chem. Phys., 98, 1372-1377
DOI
|
49 |
Forland, G.M., Borve, K.J., Hoiland, H. and Skauge, A. (1995) Adsorption of Short-Chain Alcohols from Decane Solutions onto Kaolinite. J. Colloid. .Interf. Sci., 171, 261-269
DOI
ScienceOn
|
50 |
Meister, J. and Schwarz, W.H.E. (1994) Principal Components of Ionicity. J. Phys. Chem., 98, 8245- 8252
DOI
ScienceOn
|
51 |
Grandinetti, P.J., Baltisberger, J.H., Farnan, I., Stebbins, J.F., Werner, U. and Pines, A. (1995) Solid- State 17O Magic-Angle and Dynamic-Angle Spinning NMR Study of the SiO2 Polymorph Coesite. J. Phys. Chem., 99, 12341-12348
DOI
ScienceOn
|
52 |
Foresman, J.B. and Frisch, AE. (1996) Exploring Chemistry with Electronic Structure Methods, Gaussian, Inc., Pittsburgh, 302p
|
53 |
Lee, B.H. and Lee, S.K. (in preparation) The effect of cluster size and lattice topology on quantum chemical calculations of the interaction between kaolinite siloxane surfaces and benzyl alcohol
|
54 |
Tunega, D., Haberhauer, G., Gerzabek, M.H. and Lischka, H. (2002) Theoretical study of adsorption sites on the (001) surfaces of 1 : 1 clay minerals. Langmuir, 18, 139-147
DOI
ScienceOn
|
55 |
Forland, G.M. (2001) Adsorption of benzyl alcohol onto alumina and kaolinite surfaces from a nonaqueous solution. J. Colloid. Interf. Sci., 242, 477- 479
DOI
ScienceOn
|
56 |
Yoon, T.H., Johnson, S.B., Musgrave, C.B. and Brown, G.E. (2004) Adsorption of organic matter at mineral/water interfaces: I. ATR-FTIR spectroscopic and quantum chemical study of oxalate adsorbed at boehmite/water and corundum/water interfaces. Geochim. Cosmochim. Ac., 68, 4505- 4518
DOI
ScienceOn
|
57 |
Zhanpeisov, N.U., Adams, J.W., Larson, S.L., Weiss, C.A., Zhanpeisova, B.Z., Leszczynska, D. and Leszczynski, J. (1999) Cluster quantum chemical study of triaminotoluene interaction with a model clay surface. Struct. Chem., 10, 285-294
DOI
ScienceOn
|
58 |
Ditchfield, R. (1974) Self-consistent perturbation theory of diamagnetism. Mol. Phys., 27, 789-807
DOI
ScienceOn
|
59 |
Yu, C.H., Newton, S.Q., Norman, M.A., Schafer, L. and Miller, D.M. (2003) Molecular dynamics simulations of adsorption of organic compounds at the clay mineral/aqueous solution interface. Struct. Chem., 14, 175-185
DOI
ScienceOn
|
60 |
Esmer, K. (1998) Electrical conductivity of modified bentonites and FT-IR spectroscopic investigations of some aromatic molecules adsorbed by bentonites. Mater. Lett., 34, 398-404
DOI
ScienceOn
|
61 |
Lee, C., Yang, W. and Parr, R.G. (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B, 37, 785-789
DOI
ScienceOn
|
62 |
Mulliken, R.S. (1955) Electronic population analysis on LCAO-MO molecular wave functions I. J. Chem. Phys., 23, 1833-1840
DOI
|
63 |
Fukutome, H. (1981) Unrestricted Hartree-Fock Theory and Its Applications to Molecules and Chemical Reactions. Int. J. Quantum Chem., 20, 955-1065
DOI
|
64 |
Gorb, L., Gu, J.D., Leszczynska, D. and Leszczynski, J. (2000) The interaction of nitrobenzene with the hydrate basal surface of montmorillonite: an ab initio study. Phys. Chem. Chem. Phys., 2, 5007- 5012
DOI
|
65 |
Guimaraes, J.L., Peralta-Zamora, P. and Wypych, F. (1998) Covalent grafting of phenylphosphonate groups onto the interlamellar aluminol surface of kaolinite. J. Colloid. Interf. Sci., 206, 281-287
DOI
ScienceOn
|
66 |
Hind, A.R., Bhargava, S.K. and McKinnon, A. (2001) At the solid/liquid interface: FTIR/ATR - the tool of choice. Adv. Colloid. Interfac., 93, 91-114
DOI
ScienceOn
|
67 |
Michalkova, A., Gorb, L., Ilchenko, M., Zhikol, O.A., Shishkin, O.V. and Leszczynski, J. (2004) Adsorption of sarin and soman on dickite: An ab initio ONIOM study. J. Phys. Chem. B, 108, 1918-1930
DOI
ScienceOn
|
68 |
Wolinski, K., Hinton, J.F. and Pulay, P. (1990) Efficient Implementation of the Gauge-Independent Atomic Orbital Method for NMR Chemical Shift Calculations. J. Am. Chem. Soc., 112, 8251-8260
DOI
|
69 |
Wyckoff, R.W.G. (1968) Crystal Structures, Interscience Publishers. New York, 457p
|