Joshua Layfield

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icon company @UniversityOfSaintThomas icon location An associate professor of chemistry at @UniversityOfSaintThomas

Results 1 issues of Joshua Layfield

Reparametrization Instructions

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My group has been looking to re-parametrize GFN2-xTB to calculate the vibrational structure of a specific class of small molecules. We would be happy to contribute a section to documents...

enhancement
xtb