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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
Li Manni, Giovanni; Fdez Galván, Ignacio; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J; Battaglia, Stefano; Birnoschi, Letitia; Blanco-González, Alejandro; Bokarev, Sergey I; Broer, Ria; Cacciari, Roberto; Calio, Paul B; Carlson, Rebecca K; Carvalho Couto, Rafael; Cerdán, Luis; Chibotaru, Liviu F; Chilton, Nicholas F; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuéllar-Zuquin, Juliana; Daoud, Razan E; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickaël G; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S; Feng, Rulin; Ferré, Nicolas; Filatov Gulak, Michael; Gagliardi, Laura; Garavelli, Marco; González, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R; Hermes, Matthew R; Hoyer, Chad E; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S; Khamesian, Marjan; King, Daniel S.
Afiliação
  • Li Manni G; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
  • Fdez Galván I; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.
  • Alavi A; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
  • Aleotti F; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
  • Aquilante F; Department of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.
  • Autschbach J; Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
  • Avagliano D; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.
  • Baiardi A; Department of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.
  • Bao JJ; ETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
  • Battaglia S; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
  • Birnoschi L; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.
  • Blanco-González A; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K.
  • Bokarev SI; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States.
  • Broer R; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.
  • Cacciari R; Chemistry Department, School of Natural Sciences, Technical University of Munich, Lichtenbergstr. 4, 85748 Garching, Germany.
  • Calio PB; Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands.
  • Carlson RK; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.
  • Carvalho Couto R; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.
  • Cerdán L; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
  • Chibotaru LF; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.
  • Chilton NF; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.
  • Church JR; Instituto de Óptica (IO-CSIC), Consejo Superior de Investigaciones Científicas, 28006, Madrid, Spain.
  • Conti I; Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.
  • Coriani S; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K.
  • Cuéllar-Zuquin J; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
  • Daoud RE; Department of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.
  • Dattani N; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, 2800 Kongens Lyngby, Denmark.
  • Decleva P; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.
  • de Graaf C; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.
  • Delcey MG; HPQC Labs, Waterloo, N2T 2K9 Ontario Canada.
  • De Vico L; HPQC College, Waterloo, N2T 2K9 Ontario Canada.
  • Dobrautz W; Istituto Officina dei Materiali IOM-CNR and Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, I-34121 Trieste, Italy.
  • Dong SS; Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, Tarragona 43007, Spain.
  • Feng R; ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain.
  • Ferré N; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.
  • Filatov Gulak M; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.
  • Gagliardi L; Chalmers University of Technology, Department of Chemistry and Chemical Engineering, 41296 Gothenburg, Sweden.
  • Garavelli M; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
  • González L; Department of Chemistry and Chemical Biology, Department of Physics, and Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115, United States.
  • Guan Y; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.
  • Guo M; Department of Chemistry, Fudan University, Shanghai 200433, China.
  • Hennefarth MR; Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Univ, CNRS, ICR 13013 Marseille, France.
  • Hermes MR; Department of Chemistry, Kyungpook National University, Daegu 702-701, South Korea.
  • Hoyer CE; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
  • Huix-Rotllant M; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.
  • Jaiswal VK; Department of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.
  • Kaiser A; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria.
  • Kaliakin DS; State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
  • Khamesian M; SSRL, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States.
  • King DS; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.
J Chem Theory Comput ; 19(20): 6933-6991, 2023 Oct 24.
Article em En | MEDLINE | ID: mdl-37216210
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article
Texto completo
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article