"Atom equivalents for converting DFT energies calculated on molecular ..."

Emmanuelle Rousseau, Didier Mathieu (2000)

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DOI: 10.1002/(SICI)1096-987X(20000415)21:5<367::AID-JCC3>3.0.CO;2-X

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type: Journal Article

metadata version: 2020-04-01

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Emmanuelle Rousseau, Didier Mathieu:
Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies. J. Comput. Chem. 21(5): 367-379 (2000)

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