Claudia Draxl

1. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
   2022/01/01 by Andrew M. Teale, Trygve Helgaker, Andreas Savin +67 · 20 citations
   Chemical Engineering · Materials Science · Physics and Astronomy · #Catalysis and Oxidation Reactions #Machine Learning in Materials Science #Advanced Chemical Physics Studies
2. ElaStic: A tool for calculating second-order elastic constants from first principles
   2013/03/20 by Rostam Golesorkhtabar, Pasquale Pavone, P. Pavone +3 · 34 citations
   Earth and Planetary Sciences · Materials Science · #High-pressure geophysics and materials #Boron and Carbon Nanomaterials Research #Machine Learning in Materials Science
3. Optical Constants and Inelastic Electron-Scattering Data for 17 Elemental Metals
   2009/12/01 by Wolfgang Werner, Wolfgang S. M. Werner, Kathrin Glantschnig +2 · 14 citations
   Materials Science · Physics and Astronomy · #Electron and X-Ray Spectroscopy Techniques #X-ray Spectroscopy and Fluorescence Analysis #X-ray Diffraction in Crystallography
4. Linear optical properties of solids within the full-potential linearized augmented planewave method
   2004/02/20 by C. Ambrosch-Draxl, Claudia Draxl, J. O. Sofo +3 · 9 citations
   Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Magneto-Optical Properties and Applications #Materials Science (cond-mat.mtrl-sci) #Optical Polarization and Ellipsometry #Other Condensed Matter (cond-mat.other) #cond-mat.mtrl-sci #cond-mat.other
5. Electronic structure of (organic-)inorganic metal halide perovskites:\n the dilemma of choosing the right functional
   2021/10/31 by Cecilia Vona, Dmitrii Nabok, Vona, Cecilia +3 · 2 citations
   Engineering · Physics and Astronomy · #Perovskite Materials and Applications #Semiconductor Quantum Structures and Devices
6. First-principles approach to Non-Collinear Magnetism: towards Spin-dynamics
   2005/10/29 by Sathyashankara Sharma, J. K. Dewhurst, Sharma, S. +15 · 1 citation
   Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #FOS: Physical sciences #Magnetic and transport properties of perovskites and related materials #Magnetic properties of thin films #Materials Science (cond-mat.mtrl-sci)
7. Hybrid excitations at the interface between a MoS₂ monolayer and organic molecules: a first-principles study
   2021/12/15 by Ignacio González Oliva, Oliva, Ignacio Gonzalez, Fabio Caruso +5 · 3 citations
   Materials Science · Engineering · #2D Materials and Applications #Chalcogenide Semiconductor Thin Films #Machine Learning in Materials Science
8. How big is Big Data?
   2024/05/18 by Daniel T. Speckhard, Speckhard, Daniel T., Tim Bechtel +9 · 2 citations
   Decision Sciences · #Big Data Technologies and Applications #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Materials Science (cond-mat.mtrl-sci)
9. Numerical Quality Control for DFT-based Materials Databases
   2020/08/24 by Christian Carbogno, Carbogno, Christian, Kristian S. Thygesen +23 · 1 citation
   Chemistry · Materials Science · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #X-ray Diffraction in Crystallography #Zeolite Catalysis and Synthesis
10. Shared Metadata for Data-Centric Materials Science
    2022/05/29 by Luca M. Ghiringhelli, Ghiringhelli, Luca M., Carsten Baldauf +67 · 1 citation
    Computer Science · Decision Sciences · #Data Quality and Management #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Research Data Management Practices #Scientific Computing and Data Management
11. Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files
    2022/10/28 by Matthew R. Carbone, Fanchen Meng, Carbone, Matthew R. +17 · 1 citation
    Materials Science · Physics and Astronomy · #Machine Learning in Materials Science #Electron and X-Ray Spectroscopy Techniques #X-ray Spectroscopy and Fluorescence Analysis
12. Structure and thermodynamic stability of β-Ga₂O₃ surfaces
    2026/07/29 by Konstantin Lion, Claudia Draxl
    Physics and Astronomy · #cond-mat.mtrl-sci