"The SAMPL5 challenge for embedded-cluster integral equation theory: ..."

Nicolas Tielker et al. (2016)

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DOI: 10.1007/S10822-016-9939-7

access: closed

type: Journal Article

metadata version: 2023-09-30

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Nicolas Tielker, Daniel Tomazic, Jochen Heil, Thomas Kloss, Sebastian Ehrhart, Stefan Güssregen, K. Friedemann Schmidt, Stefan M. Kast:
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK _a, and cyclohexane-water log D. J. Comput. Aided Mol. Des. 30(11): 1035-1044 (2016)

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