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ibliography 97298.15 k,” Journal of Chemical & Engineering Data,vol. 49, no. 6, pp. 1744–1747, 2004. (Cited on page 69.)[112] J. Li, “Basic molecular dynamics,” in Handbook of MaterialsModeling (S. Yip, ed.), pp. 565–588, SpringerNetherlands, 2005. (Cited on page 73.)[113] M. Born and R. Oppenheimer, “Zur quantentheorieder molekeln,” Annalen der Physik, vol. 389, no. 20,pp. 457–484, 1927. (Cited on page 73.)[114] L. Verlet, “Computer experiments on classical fluids.i. thermodynamical properties of lennard-jonesmolecules,” Phys. Rev., vol. 159, pp. 98–103, Jul 1967.(Cited on page 73.)[115] W. C. Swope, H. C. Andersen, P. H. Berens, andK. R. Wilson, “A computer simulation method forthe calculation of equilibrium constants for the formationof physical clusters of molecules: Applicationto small water clusters,” The Journal of ChemicalPhysics, vol. 76, no. 1, pp. 637–649, 1982. (Cited onpages 74 and 80.)[116] H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren,A. DiNola, and J. R. Haak, “Molecular dynamicswith coupling to an external bath,” The Journal ofChemical Physics, vol. 81, no. 8, pp. 3684–3690, 1984.(Cited on page 76.)[117] S. Nosé, “A unified formulation of the constant temperaturemolecular dynamics methods,” The Journalof Chemical Physics, vol. 81, no. 1, pp. 511–519, 1984.(Cited on pages 77 and 80.)[118] W. G. Hoover, “Canonical dynamics: Equilibriumphase-space distributions,” Phys. Rev. A, vol. 31,pp. 1695–1697, Mar 1985. (Cited on pages 77 and 80.)[119] B. R. Brooks, C. L. Brooks, A. D. Mackerell, L. Nilsson,R. J. Petrella, B. Roux, Y. Won, G. Archontis,C. Bartels, S. Boresch, A. Caflisch, L. Caves, Q. Cui,A. R. Dinner, M. Feig, S. Fischer, J. Gao, M. Hodoscek,W. Im, K. Kuczera, T. Lazaridis, J. Ma, V. Ovchinnikov,E. Paci, R. W. Pastor, C. B. Post, J. Z. Pu,