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"A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields" M. Eichinger, P. Tavan, J. Hutter und M. ParrinelloJ. Chem. Phys. 110: 10452-10467 (1999) no abstract available BMO authors (in alphabetic order): Markus Eichinger Paul Tavan Assoziierte Projekte: QM/MM hybrid descriptions of solutes in complex solvents Polarizable force fields for molecular mechanics from first principles |