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15. Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation (01-405XR)
Pablo Duchowicz and Eduardo A. Castro
DOI: https://doi.org/10.3998/ark.5550190.0002.115
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pp. 227 - 241

received Jun 26 2001; accepted Dec 10 2001; published Dec 18 2001;