Alexander Spinn

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The description of molecular systems using multipolar electrostatics calls for automated methods to fit the necessary parameters. In this paper, we describe an open-source software package that allows fitting atomic multipoles (MTPs) from the ab initio electrostatic potential by adequate atom typing and judicious assignment of the local axis system. By(More)
Specific intermolecular interactions are largely guided by electrostatics. However, the most common model for electrostatic interactions-atomic point charges-fails to reproduce anisotropic charge distributions, such as lone pairs and sigma holes. Although this has long been known, point charges are still widely used in chemical modeling and reasoning. In(More)
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