David J. Giesen

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We propose a new criterion for defining partial charges on atoms in molecules, namely that physical observables calculated from those partial charges should be as accurate as possible. We also propose a method to obtain such charges based on a mapping from approximate electronic wave functions. The method is illustrated by parameterizing two new charge(More)
This database contains tables of the solvent descriptors (defined below) that are used in the SM5 suite of universal solvation The descriptors are defined as follows n index of refraction at optical frequencies at 293 K. This is sometimes called n 20 D. α Abraham's hydrogen bond acidity. In particular, in Abraham's notation this is called α 2 H ∑. β(More)
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