{"id":"W4377292669","doi":"10.1021/acs.jctc.3c00182","title":"The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry","year":2023,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":342,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"H2020 Marie Skłodowska-Curie Actions; Basic Energy Sciences; Division of Chemistry; National Supercomputer Centre, Linköpings Universitet; Air Force Office of Scientific Research; Narodowe Centrum Badań i Rozwoju; HORIZON EUROPE Framework Programme; Minnesota Supercomputing Institute, University of Minnesota; University of California, Irvine; Office of Science; Alliance de recherche numérique du Canada; Fundación Bancaria Caixa d'Estalvis i Pensions de Barcelona; Grand Équipement National De Calcul Intensif; Novo Nordisk Fonden; European Commission; Università di Bologna; European Regional Development Fund; Academy of Finland; Centre National de la Recherche Scientifique; Knut och Alice Wallenbergs Stiftelse; Argonne National Laboratory; Uppsala Universitet; H2020 European Research Council; Lunds Universitet; Ministero dell’Istruzione, dell’Università e della Ricerca; Agencia Estatal de Investigación; Hebrew University of Jerusalem; Uppsala Multidisciplinary Center for Advanced Computational Science; Japan Society for the Promotion of Science; Linköpings Universitet; Ministero dell'Università e della Ricerca; Butler University; Eidgenössische Technische Hochschule Zürich; U.S. Department of Energy; Carl Tryggers Stiftelse för Vetenskaplig Forskning; Universität Wien; Universitat Rovira i Virgili; Partnership for Advanced Computing in Europe AISBL; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung; École Normale Supérieure de Lyon; Deutsche Forschungsgemeinschaft; National University of Singapore; Ministry of Defence, Singapore; Stiftelsen Olle Engkvist Byggmästare; Generalitat de Catalunya; Trinity College Dublin; University of Manchester; Ministerul Cercetării, Inovării şi Digitalizării; Universität Rostock; Università degli Studi di Siena; Chemical Sciences, Geosciences, and Biosciences Division; ETH Zürich Foundation; Danmarks Frie Forskningsfond; Ministerio de Ciencia, Innovación y Universidades; University of Chicago; Royal Society; “la Caixa” Foundation; Ministerio de Ciencia e Innovación; Bowling Green State University; Helsingin Yliopisto; European Cooperation in Science and Technology; Texas Tech University; Oak Ridge National Laboratory; National Science Council; National Science Foundation; Horizon 2020 Framework Programme; Vetenskapsrådet; University of Minnesota; Novo Nordisk; Loughborough University","keywords":"Computer science; Focus (optics); Electronic structure; Computational science; Software; Molecular dynamics; Nanotechnology; Chemistry; Data science; Computational chemistry; Physics; Materials science","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01322972549819551,"score_gpt":0.2799522323367611,"score_spread":0.2667225068385656,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}