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个人简介
My research interests are focused on the elucidation of chemical processes occuring at metallic, oxide or graphenic surfaces. They are mainly driven by high-resolution data acquired with a Scanning Tunneling Microscope STM in collaborative experimental groups. I am a theoretician specialized in surface chemistry aiming at developing simulation tools modeling the complementary action modes of the STM probe such as imaging, elastic and inelastic spectroscopy. Using these tools based on Density Functional theory, I explore some intimate mechanisms down to the atomistic scale level, with various applications in the field of heterogeneous catalysis, corrosion, graphene synthesis, gas sensors and blue energy …
Expertizes:
- Quantum chemistry at the level of Density Functional theory DFT
- Modelling hybrid (molecules/inorganic surfaces) interfaces using periodic DFT
- Calculation of tunneling current (STM images)
- Calculation of the inelastic fraction of tunneling current (Inelastic Electron Tunneling Spectra IETS)
研究兴趣
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arXiv (Cornell University)no. 1 (2023)
JOURNAL OF PHYSICAL CHEMISTRY LETTERSno. 37 (2022): 8660-8665
Erik Rheinfrank,Mathias Pörtner, Maria Del Carmen Nuñez Beyerle,Felix Haag,Peter S Deimel,Francesco Allegretti,Knud Seufert,Johannes V Barth,Marie-Laure Bocquet,Peter Feulner,Willi Auwärter
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