@OTH_Group

Research Group @ TU Graz | Organic/Inorganic Interfaces | Electronic Structure and Structure Search | DFT and Machine Learning

 Graz
Joined August 2019
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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/acsomega.3c0…

Impact of Static Distortion Waves on Superlubricity

Abstract. Friction is a major source of energy loss in mechanical devices. This energy loss may be minimized by creating interfaces with extremely reduced

pubs.acs.org
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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-advances. @nanoscale_rsc

Nanoscale Advances

An open access journal publishing across the breadth of nanoscience and nanotechnology.

rsc.org
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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/D2NA00851C

Polymorphism mediated by electric fields: a first principles study on organic/inorganic interfaces†

Organic/inorganic interfaces are known to exhibit rich polymorphism, where different polymorphs often possess significantly different properties. Which pol

pubs.rsc.org
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Want to know how to switch an organic/inorganic interface? Our recent paper in RSC Nanoscale has the answer: doi.org/10.1039/d1nr07763e

From a bistable adsorbate to a switchable interface: tetrachloropyrazine on Pt(111)†

Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. These properties are, in turn, inextricably l

pubs.rsc.org
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Substrates can have a strong influence on the structure of thin films. Find out more in our new paper: pubs.acs.org/doi/abs/10.1021…

Interfacial Charge Transfer Influences Thin-Film Polymorphism

Abstract. The structure and chemical composition are the key parameters influencing the properties of organic thin films deposited on inorganic substrates.

pubs.acs.org
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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
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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/acs…

Can We Predict Interface Dipoles Based on Molecular Properties?

Abstract. We apply high-throughput density functional theory calculations and symbolic regression to hybrid inorganic/organic interfaces with the intent to

pubs.acs.org
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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.apsusc.202…
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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/acsphyschema…)

Toward Targeted Kinetic Trapping of Organic–Inorganic Interfaces: A Computational Case Study

Abstract. Properties of inorganic–organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecul

pubs.acs.org
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Get informed about the current and future capabilities of our SAMPLE approach through our poster presented at the DPG Spring meeting 2021 #dpg2021 #surfacescience2021
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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/acs… Great collaboration with the surface science group @ FSU Jena

Nonintuitive Surface Self-Assembly of Functionalized Molecules on Ag(111)

Abstract. The fabrication of nanomaterials involves self-ordering processes of functional molecules on inorganic surfaces. To obtain specific molecular arr

pubs.acs.org
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We're very happy to announce our recent review with best practices on how to calculate inorganic-organic interfaces: pubs.rsc.org/en/content/arti…. Great collaboration with @reinimau and @EgbertZojer!
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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.2020009…
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We finally published a comprehensive explanation about SAMPLE: doi.org/10.1016/j.cpc.2019.0… SAMPLE facilitates surface structure search for commensurate organic monolayers on inorganic substrates, by using coarse-grained modeling and Bayesian linear regression.
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