نتائج البحث - "Elisabeth Wruss"

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دورية أكاديمية

Numerical quality control for DFT-based materials databases

المؤلفون: Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler

المصدر: npj Computational Materials, Vol 8, Iss 1, Pp 1-8 (2022)

مصطلحات موضوعية: Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2057-3960

URL الوصول: https://doaj.org/article/4afd070db64142f2adecbe2b30963dbf

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دورية أكاديمية

Understanding the Adsorption of CuPc and ZnPc on Noble Metal Surfaces by Combining Quantum-Mechanical Modelling and Photoelectron Spectroscopy

المؤلفون: Yu Li Huang, Elisabeth Wruss, David A. Egger, Satoshi Kera, Nobuo Ueno, Wissam A. Saidi, Tomas Bucko, Andrew T.S. Wee, Egbert Zojer

المصدر: Molecules, Vol 19, Iss 3, Pp 2969-2992 (2014)

مصطلحات موضوعية: phthalocyanine, metal/organic interface, van der Waals interaction, quantum-mechanical simulation, band-structure, hybrid functional, ultraviolet photoelectron spectroscopy, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: http://www.mdpi.com/1420-3049/19/3/2969; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/708f019b713b43e98f3c58ad7c9fa745

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Impact of Surface Defects on the Charge Transfer at Inorganic/Organic Interfaces

المؤلفون: Oliver T. Hofmann, Elisabeth Wruss, Lukas Hörmann

المصدر: The Journal of Physical Chemistry C. 123:7118-7124

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::fa2f7de74f6d6fd7f3e966fd19570139
https://doi.org/10.1021/acs.jpcc.8b11403

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Numerical Quality Control for DFT-based Materials Databases

المؤلفون: Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler

المصدر: npj Computational Materials
Carbogno, C, Thygesen, K S, Bieniek, B, Draxl, C, Ghiringhelli, L M, Gulans, A, Hofmann, O T, Jacobsen, K W, Lubeck, S, Mortensen, J J, Strange, M, Wruss, E & Scheffler, M 2022, ' Numerical quality control for DFT-based materials databases ', npj Computational Materials, vol. 8, 69 . https://doi.org/10.1038/s41524-022-00744-4

مصطلحات موضوعية: Condensed Matter - Materials Science, Mechanics of Materials, Modeling and Simulation, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Materials Science, Computational Physics (physics.comp-ph), Physics - Computational Physics, Computer Science Applications