乐胖代购免代理版

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Therefore, elucidating how different properties of the Ni\u2010Ceria NPs relate to the activity and selectivity of the catalytic reaction, is of crucial importance for the development of novel catalysts. In this work the active learning (AL) method based on machine learning regression and its uncertainty is used for the global optimization of Ce(4\u2010x)<\/jats:sub>Nix<\/jats:sub>O(8\u2010x)<\/jats:sub> (x\u2009=\u20091, 2, 3) nanoparticles, employing density functional theory calculations. Additionally, further investigation of the NPs by mass\u2010scaled parallel\u2010tempering Born\u2010Oppenheimer molecular dynamics resulted in the same putative global minimum structures found by AL, demonstrating the robustness of our AL search to learn from small datasets and assist in the global optimization of complex electronic structure systems.<\/jats:p>","DOI":"10.1002\/jcc.27346","type":"journal-article","created":{"date-parts":[[2024,3,29]],"date-time":"2024-03-29T09:54:23Z","timestamp":1711706063000},"page":"1643-1656","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Active\u2010learning<\/scp> for global optimization of Ni\u2010Ceria<\/scp> nanoparticles: The case of Ce_{4\u2212x<\/sub>Ni_{x<\/sub>O_{8\u2212<\/sub><\/scp>_{x<\/sub> (x\u2009=\u20091, 2, 3)"],"prefix":"10.1002","volume":"45","author":[{"ORCID":"http:\/\/orcid.org\/0000-0001-9175-9044","authenticated-orcid":false,"given":"Lizandra","family":"Barrios Herrera","sequence":"first","affiliation":[{"name":"Department of Chemistry, Department of Physics and Astronomy, CMS Centre for Molecular Simulation, IQST Institute for Quantum Science and Technology, Quantum Alberta University of Calgary Calgary Canada"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-0110-8318","authenticated-orcid":false,"given":"Maicon Pierre","family":"Louren\u00e7o","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica e F\u00edsica, Centro de Ci\u00eancias Exatas, Naturais e da Sa\u00fade (CCENS) Universidade Federal do Esp\u00edrito Santo Esp\u00edrito Santo Brasil"}]},{"given":"Ji\u0159\u00ed","family":"Hosta\u0161","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Department of Physics and Astronomy, CMS Centre for Molecular Simulation, IQST Institute for Quantum Science and Technology, Quantum Alberta University of Calgary Calgary Canada"},{"name":"Digital Technologies Research Centre National Research Council of Canada Ottawa Canada"}]},{"ORCID":"http:\/\/orcid.org\/0000-0001-9842-4271","authenticated-orcid":false,"given":"Patrizia","family":"Calaminici","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica CINVESTAV Mexico Mexico"}]},{"ORCID":"http:\/\/orcid.org\/0000-0001-9279-3455","authenticated-orcid":false,"given":"Andreas M.","family":"K\u00f6ster","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica CINVESTAV Mexico Mexico"}]},{"ORCID":"http:\/\/orcid.org\/0000-0001-8619-9441","authenticated-orcid":false,"given":"Alain","family":"Tchagang","sequence":"additional","affiliation":[{"name":"Digital Technologies Research Centre National Research Council of Canada Ottawa Canada"}]},{"given":"Dennis R.","family":"Salahub","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Department of Physics and Astronomy, CMS Centre for Molecular Simulation, IQST Institute for Quantum Science and Technology, Quantum Alberta University of Calgary Calgary Canada"}]}],"member":"311","published-online":{"date-parts":[[2024,3,29]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9CS00588A"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.9b03935"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mattod.2014.05.005"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00603"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.rser.2014.09.039"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijhydene.2018.04.080"},{"key":"e_1_2_8_8_1","first-page":"139","volume-title":"Studies in Surface Science and Catalysis","author":"Diwell A. 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