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.

The group have now published two papers about crystals, the first about crystals consisting of simple organic compounds, the second about peptide crystals. These simulations taught us a lot, both about crystal properties and about the ability of classical force fields to model crystals. Data for reproducing these simulations is available from github.

for this website. In the meanwhile, here are some links.

• Please visit the virtualchemistry.org webserver for information on chemicals that we have performed calculations on.
• Please visit the Replica Exchange Temperature Predictor to help you predict temperatures useful for REMD simulations.
• Please visit the group’s Github page to see on-going projects.
• The Alexandria Library can be downloaded from this link.