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X. Periole, David Allouche, J.-P. Daudey, Y.-H. Sanejouand

Public reference bibliography and cataloged PDF materials authored or published by X. Periole, David Allouche, J.-P. Daudey, Y.-H. Sanejouand.

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Simple Two-Body Cation−Water Interaction Potentials Derived from ab Initio Calculations. Comparison to Results Obtained with an Empirical Approach

Year: 1997 • Source: hal.science • Listed PDF

Ab initio calculations were performed on M(H2O)n systems, M being Li+, Na+, K+, Be2+, Mg2+, or Ca2+, with n = 1, 2, 4, or 6. For the most hydrated systems, parameters for the effective Lennard-Jones interaction between t...