C
Claudia Draxl
Researcher at Humboldt University of Berlin
Publications - 159
Citations - 4406
Claudia Draxl is an academic researcher from Humboldt University of Berlin. The author has contributed to research in topics: Computer science & Density functional theory. The author has an hindex of 23, co-authored 117 publications receiving 2894 citations. Previous affiliations of Claudia Draxl include Fritz Haber Institute of the Max Planck Society & Max Planck Society.
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Journal ArticleDOI
Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere,Gustav Bihlmayer,Torbjörn Björkman,Torbjörn Björkman,Peter Blaha,Stefan Blügel,Volker Blum,Damien Caliste,Ivano E. Castelli,Stewart J. Clark,Andrea Dal Corso,Stefano de Gironcoli,Thierry Deutsch,J. K. Dewhurst,Igor Di Marco,Claudia Draxl,Claudia Draxl,Marcin Dulak,Olle Eriksson,José A. Flores-Livas,Kevin F. Garrity,Luigi Genovese,Paolo Giannozzi,Matteo Giantomassi,Stefan Goedecker,Xavier Gonze,Oscar Grånäs,Oscar Grånäs,E. K. U. Gross,Andris Gulans,Andris Gulans,Francois Gygi,D. R. Hamann,P. J. Hasnip,Natalie Holzwarth,Diana Iusan,Dominik B. Jochym,F. Jollet,Daniel M. Jones,Georg Kresse,Klaus Koepernik,Klaus Koepernik,Emine Kucukbenli,Emine Kucukbenli,Yaroslav Kvashnin,Inka L. M. Locht,Inka L. M. Locht,Sven Lubeck,Martijn Marsman,Nicola Marzari,Ulrike Nitzsche,Lars Nordström,Taisuke Ozaki,Lorenzo Paulatto,Chris J. Pickard,Ward Poelmans,Matt Probert,Keith Refson,Keith Refson,Manuel Richter,Manuel Richter,Gian-Marco Rignanese,Santanu Saha,Matthias Scheffler,Matthias Scheffler,Martin Schlipf,Karlheinz Schwarz,Sangeeta Sharma,Francesca Tavazza,Patrik Thunström,Alexandre Tkatchenko,Alexandre Tkatchenko,Marc Torrent,David Vanderbilt,Michiel van Setten,Veronique Van Speybroeck,John M. Wills,Jonathan R. Yates,Guo-Xu Zhang,Stefaan Cottenier +79 more
TL;DR: A procedure to assess the precision of DFT methods was devised and used to demonstrate reproducibility among many of the most widely used DFT codes, demonstrating that the precisionof DFT implementations can be determined, even in the absence of one absolute reference code.
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exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
Andris Gulans,Stefan Kontur,Christian Meisenbichler,Dmitrii Nabok,Pasquale Pavone,Santiago Rigamonti,Stephan Sagmeister,Ute Werner,Claudia Draxl +8 more
TL;DR: This review describes how the linearized augmented planewave method is realized in the all-electron full-potential computer package, exciting, and demonstrates the broad range of possible applications, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.
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Carbon nitride supported Fe 2 cluster catalysts with superior performance for alkene epoxidation
Shubo Tian,Qiang Fu,Qiang Fu,Wenxing Chen,Wenxing Chen,Quanchen Feng,Zheng Chen,Jian Zhang,Weng-Chon Cheong,Rong Yu,Lin Gu,Juncai Dong,Jun Luo,Chen Chen,Qing Peng,Claudia Draxl,Dingsheng Wang,Yadong Li +17 more
TL;DR: A “precursor-preselected” wet-chemistry strategy to synthesize highly dispersed Fe2 clusters that are supported on mesoporous carbon nitride (mpg-C3N4) and exhibits superior catalytic performance for the epoxidation of trans-stilbene to trans-Stilbenes oxide.
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Confined Pyrolysis within Metal–Organic Frameworks To Form Uniform Ru3 Clusters for Efficient Oxidation of Alcohols
Shufang Ji,Yuanjun Chen,Qiang Fu,Yifeng Chen,Juncai Dong,Wenxing Chen,Zhi Li,Yu Wang,Lin Gu,Wei He,Chen Chen,Qing Peng,Yu Huang,Yu Huang,Xiangfeng Duan,Dingsheng Wang,Claudia Draxl,Yadong Li +17 more
TL;DR: A novel approach to synthesize atomically dispersed uniform clusters via a cage-separated precursor preselection and pyrolysis strategy is reported, finding that Ru3/CN exhibits excellent catalytic activity, high chemoselectivity, and significantly high turnover frequency for oxidation of 2-aminobenzyl alcohol.
Journal ArticleDOI
The NOMAD Laboratory: From Data Sharing to Artificial Intelligence
Claudia Draxl,Matthias Scheffler +1 more
TL;DR: The NOMAD concept and implementation is reviewed, its orthogonality to and synergistic interplay with other data collections is highlighted, and an outlook regarding ongoing and future developments is provided.