Structure Search Graz

Does incommensurability mean superlubricity? Using machine learning we simulated friction in organic/inorganic interfaces at a previously unseen scale. This reveals structural effects like static distortion waves which significantly impact lubricity. doi.org/10.1021/acsome…

Our recent work on polymorphism mediated by electric fields published in #NanoscaleAdvances was selected for this year's popular advances collection! Read the article and see the full collection at rsc.li/nanoscale-adva…. @nanoscale_rsc

Pushing (phase) boundaries in #nanotech: our latest paper in #NanoscaleAdvances shows how tweaking pressure, temp, and electric fields can manipulate organic/inorganic interfaces! @nanoscale_rsc doi.org/10.1039/D2NA00…

Want to know how to switch an organic/inorganic interface? Our recent paper in RSC Nanoscale has the answer: doi.org/10.1039/d1nr07…

Substrates can have a strong influence on the structure of thin films. Find out more in our new paper: pubs.acs.org/doi/abs/10.102…

Can you imagine how TCNE moves on Cu(111)? We were honored to feature our work on the front cover of the actual issue of #ACSPhysicalChemistryAu: pubs.acs.org/toc/apcach/2/1

Predicting the interface dipole from properties of adsorbate/substrate is hard. Is machine learning the answer? Find out in our new paper: pubs.acs.org/doi/10.1021/ac…

We just published a paper investigating how the polymorphism of organic/inorganic interfaces influences the work function change. Check it out at: doi.org/10.1016/j.apsu…

Want to know how to stabilize a kinetically trapped phase? Then check out our paper about phase transitions for TCNE on copper published in ACS Physical Chemistry Au (doi.org/10.1021/acsphy…)

Get informed about the current and future capabilities of our SAMPLE approach through our poster presented at the DPG Spring meeting 2021 #dpg2021 #surfacescience2021

Check out our new publication in @acsnano that shows how we model molecular monolayers and extract physical insight from Bayesian learning. pubs.acs.org/doi/10.1021/ac… Great collaboration with the surface science group @ FSU Jena

We're very happy to announce our recent review with best practices on how to calculate inorganic-organic interfaces: pubs.rsc.org/en/content/art…. Great collaboration with @reinimau and @EgbertZojer!

We are very proud to present our new study in which we use SAMPLE and BOSS to refute previous theories of long-range charge transfer to molecules not in direct contact with the surface. doi.org/10.1002/advs.2…

We finally published a comprehensive explanation about SAMPLE: doi.org/10.1016/j.cpc.… SAMPLE facilitates surface structure search for commensurate organic monolayers on inorganic substrates, by using coarse-grained modeling and Bayesian linear regression.