Zalfa NOUR Modélisation de l'adsorption des molécules à fort ...

32. Berthomieu, D.; Krishnamurty, S.; Coq, B.; Delahay, G.; Goursot, A., Theoreticalmodeling of a copper site in a Cu(II)-Y zeolite. J. Phys. Chem. B 2001, 105, (6), 1149-1156.33. Loewenstein, W., Am. Mineral. 1954, 39, 92.34. Cerius2 Molecular Modeling Software for Materials Research, BiosymTechnologies/Accelerys,: San Diego, CA,, 1993.35. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.;Cheeseman, J. R.; Zakrzewski, V. G.; J. A. Montgomery, J.; 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, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck,A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.;Stefanov, B. B.; G. Liu; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; 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.; Andres, J. L.; C. Gonzalez; Head-Gordon, M.; E. S. Replogle, a. J. A. P. Gaussian03, Revision A.9; Gaussian, Inc.: PittsburghPA, 2003.36. Becke, A. D., Density-functional thermochemistry. I. The effect of the exchange-onlygradient correction. J. Chem. Phys. 1992, 96, (3), 2155-60.37. Lee, C.; Yang, W.; Parr, R. G., Development of the Colle-Salvetti correlation-energyformula into a functional of the electron density. Phys. Rev. B: Condens. Matter 1988, 37, (2),785-9.38. Becke, A. D., A new mixing of Hartree-Fock and local-density-functional theories. J.Chem. Phys. 1993, 98, (2), 1372-7.39. Perdew, J. P.; Burke, K.; Ernzerhof, M., Generalized gradient approximation madesimple. Phys. Rev. Lett. 1996, 77, (18), 3865-3868.40. Perdew, J. P.; Burke, K.; Ernzerhof, M., Generalized gradient approximation madesimple. [Erratum to document cited in CA126:51093]. Phys. Rev. Lett. 1997, 78, (7), 1396.41. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D.J.; Pople, J. A., Self-consistent molecular orbital methods. XXIII. A polarization-type basisset for second-row elements. J. Chem. Phys. FIELD Full Journal Title:Journal of ChemicalPhysics 1982, 77, (7), 3654-65.42. Hariharan, P. C.; Pople, J. A., Influence of polarization functions on MOhydrogenation energies. Theor. Chim. Acta FIELD Full Journal Title:Theoretica ChimicaActa 1973, 28, (3), 213-22.43. Hehre, W. J.; Ditchfield, R.; Pople, J. A., Self-consistent molecular orbital methods.XII. Further extensions of Gaussian-type basis sets for use in molecular orbital studies oforganic molecules. J. Chem. Phys. FIELD Full Journal Title:Journal of Chemical Physics1972, 56, (5), 2257-61.44. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R., Efficient diffusefunction-augmented basis sets for anion calculations. III. The 3-21 + G basis set for first-rowelements, lithium to fluorine. J. Comput. Chem. FIELD Full Journal Title:Journal ofComputational Chemistry 1983, 4, (3), 294-301.45. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A., Self-consistent molecular orbitalmethods. XX. A basis set for correlated wave functions. J. Chem. Phys. FIELD Full JournalTitle:Journal of Chemical Physics 1980, 72, (1), 650-4.46. McLean, A. D.; Chandler, G. S., Contracted Gaussian basis sets for molecularcalculations. I. Second row atoms, Z = 11-18. J. Chem. Phys. FIELD Full JournalTitle:Journal of Chemical Physics 1980, 72, (10), 5639-48.47. Wachters, A. J. H., Gaussian basis set for molecular wavefunctions containing thirdrowatoms. J. Chem. Phys. 1970, 52, (3), 1033-6.195