"A reliable and efficient first principles-based method for predicting ..."

Shuming Zhang (2012)

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DOI: 10.1002/JCC.22886

access: closed

type: Journal Article

metadata version: 2020-04-01

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Shuming Zhang:
A reliable and efficient first principles-based method for predicting pK_a values. III. Adding explicit water molecules: Can the theoretical slope be reproduced and pK_a values predicted more accurately? J. Comput. Chem. 33(5): 517-526 (2012)

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