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  1. No Access

    Article

    The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: formulation and tests of the analytical derivatives

     Hybrid quantum mechanical (QM) and molecular mechanical (MM) potentials are becoming increasingly important for studying condensed-phase systems but one of the outstanding problems in the field has been how t...

    Patricia Amara, Martin J. Field, Cristobal Alhambra… in Theoretical Chemistry Accounts (2000)

  2. No Access

    Article

    Theoretical Methods for the Representation of Solvent

    A review of the theoretical approaches for the representation of the solvent effect on molecular structure and reactivity is presented. The main characteristics of the different methods available for the descr...

    Modesto Orozco, Cristobal Alhambra, Xavier Barril… in Molecular modeling annual (1996)