Stefan Irle
Oak Ridge National Laboratory
3 Papers
Stefan Irle is an academic researcher from Oak Ridge National Laboratory. The author has contributed to research in topics: Density functional theory & Catalysis. The author has an hindex of 1, co-authored 1 publications. Previous affiliations of Stefan Irle include University of Tennessee.
Chat about Author
Papers
A Stable and Conductive Metallophthalocyanine Framework for Electrocatalytic Carbon Dioxide Reduction in Water
Ning Huang,Ning Huang,Ka Hung Lee,Ka Hung Lee,Yan Yue,Xiaoyi Xu,Stefan Irle,Stefan Irle,Qiuhong Jiang,Donglin Jiang +9 more
TL;DR: A stable and conductive covalent organic framework for electrocatalytic carbon dioxide reduction to carbon monoxide in aqueous solution that exhibits a farad a ic efficiency of 96%, an exceptional turnover number up to 320,000 and a long-term turnover frequency of 11,412 hour -1, which is 32-fold increment compared to molecular catalyst.
271
Erratum: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" [J. Chem. Phys. 152, 124101 (2020)].
Benjamin Hourahine,Bálint Aradi,Volker Blum,Franco P. Bonafé,A. Buccheri,Cristopher Camacho,C. Cevallos,M. Y. Deshaye,Traian Dumitrica,Adriel Dominguez,Sebastian Ehlert,Marcus Elstner,T. van der Heide,Jan Hermann,Stefan Irle,Jas Jakowski,Julian J. Kranz,Christof Köhler,Tim Kowalczyk,Tomáš Kubař,In Seong Lee,Vitalij Lutsker,Reinhard J. Maurer,Sun-Ki Min,Izaac Mitchell,Cyril Negre,Thomas A. Niehaus,Anders M. N. Niklasson,Alister J. Page,Alessandro Pecchia,G. Penazzi,Martin Persson,Jan Řezáč,Cristina Gutiérrez Sánchez,Michael Sternberg,Martin Stöhr,F. Stuckenberg,Alexandre Tkatchenko,Victor Yu,Thomas Frauenheim +39 more
TL;DR: In this paper , the authors present a survey of the state of the art in bioinformatics and biomedicine research, including the following papers: http://www.firstpage
6
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations.
B. Hourahine,Matias Berdakin,J. A. Bich,Franco P. Bonafé,Cristopher Camacho,Q. Cui,M. Y. Deshaye,G. Díaz Mirón,Sebastian Ehlert,M. Elstner,T. Frauenheim,N. Goldman,R. A. González León,T. van der Heide,Stefan Irle,Tim Kowalczyk,Tomáš Kubař,C. R. Lien-Medrano,A. Maryewski,T. Melson,S. K. Min,T. Niehaus,Anders M. N. Niklasson,A. Pecchia,K. Reuter,C. G. Sánchez,C. Scheurer,M. A. Sentef,P. Stishenko,Van Quan Vuong,Bálint Aradi +30 more