Interpretable Data-Driven Descriptors for Establishing the Structure-Activity Relationship of Metal-Organic Frameworks Toward Oxygen Evolution Reaction.

Autor: Zhou J; School of Materials Science and Engineering, Ocean University of China, Qingdao, 266100, China., Xu L; Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-Ro, Yuseong-Gu, Daejeon, 34141, Republic of Korea., Gai H; Physical Chemistry, University of Konstanz, 78457, Konstanz, Germany., Xu N; School of Materials Science and Engineering, Zhejiang University, Hangzhou, 310000, China., Ren Z; School of Materials Science and Engineering, Ocean University of China, Qingdao, 266100, China., Hou X; School of Materials Science and Engineering, Ocean University of China, Qingdao, 266100, China., Chen Z; Physical Chemistry, University of Konstanz, 78457, Konstanz, Germany., Han Z; School of Materials Science and Engineering, Zhejiang University, Hangzhou, 310000, China., Sarker D; UGC-DAE Consortium for Scientific Research Indore, University Campus, Khandwa Road, Indore, 452001, M.P., India., Levchenko SV; Independent Researcher, Moscow, 121205, Russia., Huang M; School of Materials Science and Engineering, Ocean University of China, Qingdao, 266100, China.

Publikováno v: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2024 Sep 02; Vol. 63 (36), pp. e202409449. Date of Electronic Publication: 2024 Aug 02.

Shared metadata for data-centric materials science.

Autor: Ghiringhelli LM; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany. luca.ghiringhelli@physik.hu-berlin.de.; The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany. luca.ghiringhelli@physik.hu-berlin.de.; Department of Materials Science and Engineering, Friedrich-Alexander Universität, Erlangen-Nürnberg, Germany. luca.ghiringhelli@physik.hu-berlin.de., Baldauf C; Fritz-Haber-Institut of the Max-Planck-Gesellschaft, Berlin, Germany., Bereau T; Van't Hoff Institute for Molecular Sciences and Informatics Institute, University of Amsterdam, Amsterdam, 1098 XH, The Netherlands., Brockhauser S; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Carbogno C; The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany., Chamanara J; TIB - Leibniz Information Centre for Science and Technology and University Library, 30167, Hanover, Germany., Cozzini S; AREA Science Park, località Padriciano, 34149, Trieste, Italy., Curtarolo S; Center for Autonomous Materials Design and Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Draxl C; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany.; The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany., Dwaraknath S; Lawrence Berkeley National Laboratory, Berkeley, CA, USA., Fekete Á; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Kermode J; Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry, CV4 7AL, United Kingdom., Koch CT; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Kühbach M; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Ladines AN; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Lambrix P; Department of Computer and Information Science and The Swedish e-Science Research Centre, Linköping University, Linköping, Sweden., Himmer MO; The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany., Levchenko SV; Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Moscow, Russia., Oliveira M; Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany., Michalchuk A; Federal Institute for Materials Research and Testing (BAM), 12489, Berlin, Germany.; School of Chemistry, University of Birmingham, B15 2TT, Edgbaston, Birmingham, UK., Miller RE; Department of Mechanical and Aerospace Engineering, Carleton University, Ottawa, ON, K1S 5B6, Canada., Onat B; Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry, CV4 7AL, United Kingdom., Pavone P; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Pizzi G; Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232, Villigen, Switzerland., Regler B; The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany., Rignanese GM; Institute of Condensed Matter and Nanosciences (IMCN), UCLouvain, Chemin des Étoiles 8, B-1348, Louvain-la-Neuve, Belgium., Schaarschmidt J; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen, Karlsruhe, Germany., Scheidgen M; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Schneidewind A; Jülich Center for Neutron Science at MLZ, Forschungszentrum Jülich GmbH, Lichtenbergstrase 1, 85748, Garching, Germany., Sheveleva T; TIB - Leibniz Information Centre for Science and Technology and University Library, 30167, Hanover, Germany., Su C; CAS Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, 230026, People's Republic of China., Usvyat D; Chemistry Department, Humboldt-Universität zu Berlin, Berlin, Germany., Valsson O; Department of Chemistry, University of North Texas, Denton, TX, 76201, USA., Wöll C; Institute of Functional Interfaces, Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen, Karlsruhe, Germany., Scheffler M; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany.; The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany.

Publikováno v: Scientific data [Sci Data] 2023 Sep 14; Vol. 10 (1), pp. 626. Date of Electronic Publication: 2023 Sep 14.

Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites.

Autor: Foppa L; The NOMAD Laboratory at Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.; The NOMAD Laboratory at Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany., Purcell TAR; The NOMAD Laboratory at Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.; The NOMAD Laboratory at Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany., Levchenko SV; Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30/1, 121205 Moscow, Russia., Scheffler M; The NOMAD Laboratory at Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.; The NOMAD Laboratory at Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany., Ghringhelli LM; The NOMAD Laboratory at Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.; The NOMAD Laboratory at Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany.

Publikováno v: Physical review letters [Phys Rev Lett] 2022 Jul 29; Vol. 129 (5), pp. 055301.

Artificial-intelligence-driven discovery of catalyst genes with application to CO 2 activation on semiconductor oxides.

Autor: Mazheika A; The NOMAD Laboratory at the Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195, Berlin-Dahlem, Germany. alex.mazheika@gmail.com., Wang YG; The NOMAD Laboratory at the Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195, Berlin-Dahlem, Germany.; Department of Chemistry and Guangdong Provincial Key Laboratory of Catalysis, Southern University of Science and Technology, 518055, Shenzhen, Guangdong, China., Valero R; Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/ Martí i Franquès 1, Barcelona, 08028, Spain.; Zhejiang Huayou Cobalt Co.,Ltd., No. 18 Wuzhen East Road, Tongxiang Economic Development Zone, 314500, Jiaxing, Zhejiang, China., Viñes F; Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/ Martí i Franquès 1, Barcelona, 08028, Spain., Illas F; Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/ Martí i Franquès 1, Barcelona, 08028, Spain., Ghiringhelli LM; The NOMAD Laboratory at the Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195, Berlin-Dahlem, Germany.; The NOMAD Laboratory at the Humboldt University of Berlin, 12489, Berlin, Germany., Levchenko SV; Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Bolshoy Boulevard 30, bld. 1, 121205, Moscow, Russia. s.levchenko@skoltech.ru., Scheffler M; The NOMAD Laboratory at the Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195, Berlin-Dahlem, Germany.; The NOMAD Laboratory at the Humboldt University of Berlin, 12489, Berlin, Germany.

Publikováno v: Nature communications [Nat Commun] 2022 Jan 20; Vol. 13 (1), pp. 419. Date of Electronic Publication: 2022 Jan 20.

Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence.

Autor: Han ZK; Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow, Russia., Sarker D; Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow, Russia., Ouyang R; Materials Genome Institute, Shanghai University, Shanghai, P.R. China., Mazheika A; Technische Universität Berlin, BasCat-UniCat BASF JointLab, Berlin, Germany. alex.mazheika@gmail.com., Gao Y; Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai, P.R. China. gaoyi@zjlab.org.cn., Levchenko SV; Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow, Russia. S.Levchenko@skoltech.ru.

Publikováno v: Nature communications [Nat Commun] 2021 Mar 23; Vol. 12 (1), pp. 1833. Date of Electronic Publication: 2021 Mar 23.