Search Results - "Wruss, Elisabeth"

Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy by Huang, Yu Li, Wruss, Elisabeth, Egger, David A, Kera, Satoshi, Ueno, Nobuo, Saidi, Wissam A, Bucko, Tomas, Wee, Andrew T S, Zojer, Egbert

“…Phthalocyanines are an important class of organic semiconductors and, thus, their interfaces with metals are both of fundamental and practical relevance. In…”
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Numerical quality control for DFT-based materials databases by Carbogno, Christian, Thygesen, Kristian Sommer, Bieniek, Björn, Draxl, Claudia, Ghiringhelli, Luca M., Gulans, Andris, Hofmann, Oliver T., Jacobsen, Karsten W., Lubeck, Sven, Mortensen, Jens Jørgen, Strange, Mikkel, Wruss, Elisabeth, Scheffler, Matthias

“…Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community…”
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Distinguishing between Charge-Transfer Mechanisms at Organic/Inorganic Interfaces Employing Hybrid Functionals by Wruss, Elisabeth, Zojer, Egbert, Hofmann, Oliver T

“…When modeling inorganic/organic interfaces with density functional theory (DFT), the outcome often depends on the chosen functional. Hybrid functionals, which…”
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Impact of Surface Defects on the Charge Transfer at Inorganic/Organic Interfaces by Wruss, Elisabeth, Hörmann, Lukas, Hofmann, Oliver T

“…Present models for the level alignment at inorganic/organic interfaces mostly consider ideal metallic or insulating substrates, neglecting  surface defects. In…”
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Adsorption Behavior of Nonplanar Phthalocyanines: Competition of Different Adsorption Conformations by Wruss, Elisabeth, Hofmann, Oliver T, Egger, David A, Verwüster, Elisabeth, Gerlach, Alexander, Schreiber, Frank, Zojer, Egbert

“…Using density functional theory augmented with state-of-the-art van der Waals corrections, we studied the geometric and electronic properties of nonplanar…”
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Numerical Quality Control for DFT-based Materials Databases by Carbogno, Christian, Thygesen, Kristian Sommer, Bieniek, Björn, Draxl, Claudia, Ghiringhelli, Luca M, Gulans, Andris, Hofmann, Oliver T, Jacobsen, Karsten W, Lubeck, Sven, Mortensen, Jens Jørgen, Strange, Mikkel, Wruss, Elisabeth, Scheffler, Matthias

“…Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community…”
Get full text