A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvents. - Hideaki Takahashi; Takumi Hori; Hideaki Hashimoto; Tomoshige Nitta (J. Comput. Chem., 2001)

Hybrid QM/MM molecular dynamics simulations for an ionic SN2 reaction in the supercritical water: OH- + CH3Cl -> CH3OH + Cl-. - Takumi Hori; Hideaki Takahashi; Tomoshige Nitta (J. Comput. Chem., 2003)