Cormac Toher

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Richard H. Taylor, Frisco Rose, Cormac Toher, Ohad Levy2,†, Marco Buongiorno Nardelli, Stefano Curtarolo National Institute of Standards and Technology, Gaithersburg, Maryland, 20878, USA Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA Department of Physics and Department of Chemistry,(More)
The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the material, and it is known to correlate with many mechanical properties. Despite the importance of the elastic constant(More)
Coverage-Driven Electronic Decoupling of Fe-Phthalocyanine from a Ag(111) Substrate T. G. Gopakumar,* T. Brumme, J. Kr€oger, C. Toher, G. Cuniberti, and R. Berndt Institut f€ur Experimentelle und Angewandte Physik, Christian-Albrechts-Universit€at zu Kiel, D-24098 Kiel, Germany Institute for Materials Science and Max Bergmann Center of Biomaterials, Dresden(More)
The Automatic-Flow (AFLOW) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters which must be understood by researchers, and must be reported by originators to ensure reproducibility and enable(More)
Novel surface coordination nanostructures based on cyanosexiphenyl molecules are assembled on a gold surface and investigated by scanning tunneling microscopy and density functional theory. Their formation can be tuned by varying the surface temperature during deposition. Diffusing gold adatoms act as coordination centers for the cyano groups present on one(More)
Metallic glasses attract considerable interest due to their unique combination of superb properties and processability. Predicting their formation from known alloy parameters remains the major hindrance to the discovery of new systems. Here, we propose a descriptor based on the heuristics that structural and energetic 'confusion' obstructs crystalline(More)
A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential conductance map is measured on the plane spanned by the bias voltage and the tip-surface distance. The conductance map(More)
Abstract The design of next generation β-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for surgical implant applications was established for Mo-Ti alloys. However, the thermodynamic properties of this(More)
Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the rational combination of Machine Learning methods and materials databases. Here, data from the AFLOW repository for ab initio calculations is combined with Quantitative Materials Structure-Property(More)
Jörg Meyer,1,2 Robin Ohmann,1,* Anja Nickel,1,2 Cormac Toher,1,† Roland Gresser,3 Karl Leo,2,3 Dmitry A. Ryndyk,1,2 Francesca Moresco,1,2,‡ and Gianaurelio Cuniberti1,2,4 1Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, Germany 2Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden, Germany(More)