"High accuracy quantum-chemistry-based calculation and blind prediction of ..."

Philipp Pracht et al. (2018)

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DOI: 10.1007/S10822-018-0145-7

access: closed

type: Journal Article

metadata version: 2021-10-14

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Philipp Pracht, Rainer Wilcken, Anikó Udvarhelyi, Stephane Rodde, Stefan Grimme:
High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge. J. Comput. Aided Mol. Des. 32(10): 1139-1149 (2018)

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