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ANR Quanteau

ANR-12-BS08-0010-01)

There exists no genuine "first principles" liquid water potential, that is free of any experimental input, and can be used in clusters calculations as well as bulk Molecular Dynamics (MD) simulations and able to accurately reproduce its peculiar properties. Combining new theoretical investigations from three related fields -namely QuantumChemistry, water clusters Spectroscopy and classical/quantum MD simulations - we propose in this project the definition, assessment and testing of such a first principles (quantum) liquid water potential.