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130 Bibliographie 184. Karim, O. A. Simulation of an anion in water : effect of ion polarizability. Chem. Phys. Lett. 184, 560–565 (1991). 185. Dang, L. X. Development of Nonadditive Intermolecular Potentials Using Molecular Dynamics : Solvation of Li+ and F- Ions in Polarizable Water. J. Chem. Phys. 96, 6970–6977 (1992). 186. Soetens, J.-C., Millot, C., Chipot, C., Jansen, G., Ángyán, J. et Maigret, B. Effect of polarizability on the potential of mean force of two cations. The guanidimum- guanidinium ion pair in water. J. Phys. Chem. B 101, 10910–10917 (1997). 187. Carignano, M. A., Karlström, G. et Linse, P. Polarizable Ions in Polarizable Water : A Molecular Dynamics Study. J. Phys. Chem. B 107, 1142–1147 (1997). 188. Chang, T.-M. et Dang, L. X. Ion Solvation in Polarizable Chloroform : A Molecular Dynamics Study. J. Phys. Chem. B 101, 10518–10526 (1997). 189. Chang, T.-M. et Dang, L. X. Detailed Study of Potassium Solvation Using Molecular Dynamics Techniques. J. Phys. Chem. B 103, 4714–4720 (1999). 190. Stone, A. J. Distributed polarizabilities. Mol. Phys. 56, 1065–1082 (1985). 191. Le Sueur, C. R. et Stone, A. J. Localization methods for distributed polarizabilities. Mol. Phys. 83, 293–307 (1994). 192. Bader, R. F. W. Atoms in molecules in external fields. J. Chem. Phys. 91, 6989 (1989). 193. Bader, R. F. W., Keith, T. A., Gough, K. M. et Laidig, K. E. Properties of atoms in molecules : additivity and transferability of group polarizabilities. Mol. Phys. 75, 1167–1189 (1992). 194. Hättig, C., Hebss, B. A., Jansen, G. et Ángyán, J. G. Topologically partitioned dynamic polarizabilities using the theory of atoms in molecules. Can. J. Chem. 74, 976–987 (1996). 195. Dehez, F., Chipot, C., Millot, C. et Ángyán, J. G. Fast and accurate determination of induction energies : reduction of topologically distributed polarizability models. Chem. Phys. Lett. 338, 180–188 (2001). 196. Wang, W. et Skeel, R. D. Fast evaluation of polarizable forces. J. Chem. Phys. 123, 164107 (2005).
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AVERTISSEMENT Ce document est le fr
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ÉCOLE DOCTORALE SESAMES SYNTHÈSES
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Table des matières 1 Champs de for
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Sommaire Chapitre 1 Champs de force
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molécule n’ont pas la même libe
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1.1. Champs de force additifs de pa
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1.1. Champs de force additifs de pa
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1.2. La polarisation explicite est-
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1.3. Problématique et objectifs 15
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18 Chapitre 2. Énergies intermolé
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Chapitre 3 Développement d’un po
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3.1. Référence quantique utilisé
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3.2. Électrostatique 41 3.1.3 SAPT
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3.2. Électrostatique 43 La procéd
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3.2. Électrostatique 45 Les consta
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3.2. Électrostatique 47 ∆ε 20.8
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3.2. Électrostatique 49 Figure 3.2
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3.2. Électrostatique 55 quatre poi
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3.2. Électrostatique 59 charge dé
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62 Chapitre 3. Développement d’u
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