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Reinforcement learning for in silico determination of adsorbate-substrate structures.

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Title: Reinforcement learning for in silico determination of adsorbate-substrate structures.
Authors: Lourenço MP; Departamento de Química e Física-Centro de Ciências Exatas, Naturais e da Saúde-CCENS-Universidade Federal do Espírito Santo, Alegre, Brasil., Hostaš J; 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, Alberta, Canada.; Digital Technologies Research Centre, National Research Council of Canada, Ottawa, Ontario, Canada., Bellinger C; Digital Technologies Research Centre, National Research Council of Canada, Ottawa, Ontario, Canada., Tchagang A; Digital Technologies Research Centre, National Research Council of Canada, Ottawa, Ontario, Canada., Salahub DR; 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, Alberta, Canada.
Source: Journal of computational chemistry [J Comput Chem] 2024 Jun 05; Vol. 45 (15), pp. 1289-1302. Date of Electronic Publication: 2024 Feb 15.
Publication Type: Journal Article
Journal Info: Publisher: Wiley Country of Publication: United States NLM ID: 9878362 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1096-987X (Electronic) Linking ISSN: 01928651 NLM ISO Abbreviation: J Comput Chem Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Lourenço+MP%22">Lourenço MP</searchLink>; Departamento de Química e Física-Centro de Ciências Exatas, Naturais e da Saúde-CCENS-Universidade Federal do Espírito Santo, Alegre, Brasil.<br /><searchLink fieldCode="AU" term="%22Hostaš+J%22">Hostaš J</searchLink>; 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, Alberta, Canada.; Digital Technologies Research Centre, National Research Council of Canada, Ottawa, Ontario, Canada.<br /><searchLink fieldCode="AU" term="%22Bellinger+C%22">Bellinger C</searchLink>; Digital Technologies Research Centre, National Research Council of Canada, Ottawa, Ontario, Canada.<br /><searchLink fieldCode="AU" term="%22Tchagang+A%22">Tchagang A</searchLink>; Digital Technologies Research Centre, National Research Council of Canada, Ottawa, Ontario, Canada.<br /><searchLink fieldCode="AU" term="%22Salahub+DR%22">Salahub DR</searchLink>; 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, Alberta, Canada.
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  Data: <searchLink fieldCode="JN" term="%229878362%22">Journal of computational chemistry</searchLink> [J Comput Chem] 2024 Jun 05; Vol. 45 (15), pp. 1289-1302. <i>Date of Electronic Publication: </i>2024 Feb 15.
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        Value: 10.1002/jcc.27322
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        Text: English
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              Text: 2024 Jun 05
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