David van der Spoel research group

New force field papers


Two new fundamental papers were published recently. First, one about noble gases where we were able to fit very accurate quantum chemistry data, and in combination with a three-body potential, could reproduce melting points for crystals. Since the interactions are weak this is quite a feat! The paper also investigates combination rules and analytical potentials for Van der Waals interactions.

Second, we studied the anisotropy in exchange interactions by probing hydrogen halides and water with a Helium atom. This showed that there is considerable anisotropy due to sigma-holes, both on halides and on water. The image below shows the lone-pairs in green and the sigma-holes in blue.


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