15.07.2013 Views

Ce document est le fruit d'un long travail approuvé par le jury de ...

Ce document est le fruit d'un long travail approuvé par le jury de ...

Ce document est le fruit d'un long travail approuvé par le jury de ...

SHOW MORE
SHOW LESS

Create successful ePaper yourself

Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.

136 Bibliographie<br />

254. Sefcik, J., Demiralp, E., Cagin, T. et Goddard III, W. A. Dynamic Charge<br />

Equilibration-Morse stretch force field : Application to energetics of pure silica ze-<br />

olites. J. Comput. Chem. 23, 1507–1514 (2002).<br />

255. Kitao, O. et Ogawa, T. Consistent charge equilibration (CQEq). Mol. Phys. 101,<br />

3–17 (2003).<br />

256. Nistor, R. A., Polihronov, J. G., Möser, M. H. et Mosey, N. J. A generalization<br />

of the charge equilibration method for nonmetallic materials. J. Chem. Phys. 125,<br />

094108 (2006).<br />

257. Ogawa, T., Kurita, N., Sekino, H., Kitao, O. et Tanaka, S. Consistent charge equi-<br />

libration (CQEq) method : application to amino acids and crambin protein. Chem.<br />

Phys. Lett. 397, 382–387 (2004).<br />

258. Bro<strong>de</strong>rsen, S., Wilke, S., Leusen, F. J. J. et Engel, G. E. Com<strong>par</strong>ison of Static and<br />

Fluctuating Charge Mo<strong>de</strong>ls for Force-Field Methods Applied to Organic Crystals.<br />

Cryst. Growth Des. 5, 925–933 (2005).<br />

259. Tanaka, M. et Siehl, H.-U. An application of the consistent charge equilibration<br />

(CQEq) method to guanidinium ionic liquid systems. Chem. Phys. Lett. 457, 263–<br />

266 (2008).<br />

260. Mulliken, R. S. A New E<strong>le</strong>ctroaffinity Sca<strong>le</strong> ; Together with Data on Va<strong>le</strong>nce States<br />

and on Va<strong>le</strong>nce Ionization Potentials and E<strong>le</strong>ctron Affinities. J. Chem. Phys. 2,<br />

782–793 (1934).<br />

261. Parr, R. G. et Pearson, R. G. Absolute hardness : companion <strong>par</strong>ameter to absolute<br />

e<strong>le</strong>ctronegativity. J. Am. Chem. Soc. 105, 7512–7516 (1983).<br />

262. Garmer, D. R. et Stevens, W. J. Transferability of mo<strong>le</strong>cular distributed polariz-<br />

abilities from a simp<strong>le</strong> localized orbital based method. J. Chem. Phys. 93, 8263<br />

(1989).<br />

263. Nakagawa, S. Polarizab<strong>le</strong> Mo<strong>de</strong>l Potential Function for Ion-Methanol Systems. J.<br />

Phys. Chem. A 104, 5281–5290 (2000).<br />

264. Giese, T. J. et York, D. M. Improvement of semiempirical response properties with<br />

charge-<strong>de</strong>pen<strong>de</strong>nt response <strong>de</strong>nsity. J. Chem. Phys. 123, 164108 (2005).<br />

265. Piquemal, J.-P., Cisneros, G. A., Reinhardt, P., Gresh, N. et Dar<strong>de</strong>n, T. A. Towards<br />

a force field based on <strong>de</strong>nsity fitting. J. Chem. Phys. 124, 12 (2006).

Hooray! Your file is uploaded and ready to be published.

Saved successfully!

Ooh no, something went wrong!