High accuracy quantum-chemistry-based calculation and blind...

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Journal of Computer-Aided Molecular Design 2018 / 8

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge

Pracht, Philipp, Wilcken, Rainer, Udvarhelyi, Anikó, Rodde, Stephane, Grimme, Stefan
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Journal:
Journal of Computer-Aided Molecular Design
DOI:
10.1007/s10822-018-0145-7
Date:
August, 2018
File:
PDF, 1.40 MB
2018
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