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    A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid Water

    A hybrid NVE Molecular Dynamics simulation of liquid water is presented using a coupled Density Functional/Molecular Mechanics hamiltonian. The quantum subsystem is a single water molecule described by means ...

    Iñaki Tuñón, Marilia Teresa C. Martins-Costa, Claude Millot… in Molecular modeling annual (1995)