The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Author:

Li Manni Giovanni1ORCID,Fdez. Galván Ignacio2ORCID,Alavi Ali13,Aleotti Flavia4ORCID,Aquilante Francesco5ORCID,Autschbach Jochen6ORCID,Avagliano Davide4ORCID,Baiardi Alberto7ORCID,Bao Jie J.8ORCID,Battaglia Stefano2ORCID,Birnoschi Letitia9,Blanco-González Alejandro10ORCID,Bokarev Sergey I.1112ORCID,Broer Ria13ORCID,Cacciari Roberto14ORCID,Calio Paul B.15ORCID,Carlson Rebecca K.8ORCID,Carvalho Couto Rafael16ORCID,Cerdán Luis1718ORCID,Chibotaru Liviu F.19ORCID,Chilton Nicholas F.9ORCID,Church Jonathan Richard20ORCID,Conti Irene4ORCID,Coriani Sonia21ORCID,Cuéllar-Zuquin Juliana17ORCID,Daoud Razan E.14ORCID,Dattani Nike2223ORCID,Decleva Piero24ORCID,de Graaf Coen2526ORCID,Delcey Mickaël G.16ORCID,De Vico Luca14ORCID,Dobrautz Werner27ORCID,Dong Sijia S.828ORCID,Feng Rulin629ORCID,Ferré Nicolas30ORCID,Filatov(Gulak) Michael31ORCID,Gagliardi Laura815ORCID,Garavelli Marco4ORCID,González Leticia32ORCID,Guan Yafu33,Guo Meiyuan34ORCID,Hennefarth Matthew R.15ORCID,Hermes Matthew R.815ORCID,Hoyer Chad E.835,Huix-Rotllant Miquel30ORCID,Jaiswal Vishal Kumar4ORCID,Kaiser Andy11,Kaliakin Danil S.10ORCID,Khamesian Marjan2,King Daniel S.15ORCID,Kochetov Vladislav11,Krośnicki Marek36,Kumaar Arpit Arun22,Larsson Ernst D.37ORCID,Lehtola Susi3839ORCID,Lepetit Marie-Bernadette4041ORCID,Lischka Hans42ORCID,López Ríos Pablo1,Lundberg Marcus43ORCID,Ma Dongxia18,Mai Sebastian32ORCID,Marquetand Philipp32ORCID,Merritt Isabella C. D.44ORCID,Montorsi Francesco4,Mörchen Maximilian7,Nenov Artur4ORCID,Nguyen Vu Ha Anh45ORCID,Nishimoto Yoshio46ORCID,Oakley Meagan S.8ORCID,Olivucci Massimo1014ORCID,Oppel Markus32ORCID,Padula Daniele14ORCID,Pandharkar Riddhish815ORCID,Phung Quan Manh4748ORCID,Plasser Felix49ORCID,Raggi Gerardo250,Rebolini Elisa51,Reiher Markus7ORCID,Rivalta Ivan4ORCID,Roca-Sanjuán Daniel17ORCID,Romig Thies11ORCID,Safari Arta Anushirwan1ORCID,Sánchez-Mansilla Aitor25ORCID,Sand Andrew M.852ORCID,Schapiro Igor20ORCID,Scott Thais R.81553ORCID,Segarra-Martí Javier17ORCID,Segatta Francesco4ORCID,Sergentu Dumitru-Claudiu654ORCID,Sharma Prachi8,Shepard Ron55ORCID,Shu Yinan8ORCID,Staab Jakob K.9,Straatsma Tjerk P.5657,Sørensen Lasse Kragh58ORCID,Tenorio Bruno Nunes Cabral21ORCID,Truhlar Donald G.8ORCID,Ungur Liviu45ORCID,Vacher Morgane44ORCID,Veryazov Valera37ORCID,Voß Torben Arne11ORCID,Weser Oskar1ORCID,Wu Dihua8ORCID,Yang Xuchun10ORCID,Yarkony David59ORCID,Zhou Chen8,Zobel J. Patrick32ORCID,Lindh Roland260ORCID

Affiliation:

1. Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany

2. Department of Chemistry − BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden

3. Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom

4. Department of Industrial Chemistry “Toso Montanari”, University of Bologna, 40136 Bologna, Italy

5. 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

6. Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States

7. ETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland

8. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

9. The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K.

10. Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States

11. Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany

12. Chemistry Department, School of Natural Sciences, Technical University of Munich, Lichtenbergstr. 4, 85748 Garching, Germany

13. Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands

14. Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy

15. 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

16. 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

17. Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain

18. Instituto de Óptica (IO−CSIC), Consejo Superior de Investigaciones Científicas, 28006, Madrid, Spain

19. Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium

20. Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel

21. Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, 2800 Kongens Lyngby, Denmark

22. HPQC Labs, Waterloo, N2T 2K9 Ontario Canada

23. HPQC College, Waterloo, N2T 2K9 Ontario Canada

24. Istituto Officina dei Materiali IOM-CNR and Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, I-34121 Trieste, Italy

25. Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, Tarragona 43007, Spain

26. ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain

27. Chalmers University of Technology, Department of Chemistry and Chemical Engineering, 41296 Gothenburg, Sweden

28. Department of Chemistry and Chemical Biology, Department of Physics, and Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115, United States

29. Department of Chemistry, Fudan University, Shanghai 200433, China

30. Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Univ, CNRS, ICR 13013 Marseille, France

31. Department of Chemistry, Kyungpook National University, Daegu 702-701, South Korea

32. Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria

33. 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

34. SSRL, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States

35. Department of Chemistry, University of Washington, Seattle, Washington 98195, United States

36. Institute of Theoretical Physics and Astrophysics, Faculty of Mathematics, Physics and Informatics, University of Gdańsk, ul Wita Stwosza 57, 80-952, Gdańsk, Poland

37. Division of Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, SE-22100, Lund, Sweden

38. Molecular Sciences Software Institute, Blacksburg, Virginia 24061, United States

39. Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 University of Helsinki, Finland

40. Condensed Matter Theory Group, Institut Néel, CNRS UPR 2940, 38042 Grenoble, France

41. Theory Group, Institut Laue Langevin, 38042 Grenoble, France

42. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, United States

43. Department of Chemistry − Ångström Laboratory, Uppsala University, SE-75120 Uppsala, Sweden

44. Nantes Université, CNRS, CEISAM, UMR 6230, F-44000 Nantes, France

45. Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore

46. Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan

47. Department of Chemistry, Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8602, Japan

48. Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8601, Japan

49. Department of Chemistry, Loughborough University, Loughborough, LE11 3TU, U.K.

50. Quantum Materials and Software LTD, 128 City Road, London, EC1V 2NX, United Kingdom

51. Scientific Computing Group, Institut Laue Langevin, 38042 Grenoble, France

52. Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, United States

53. Department of Chemistry, University of California, Irvine, California 92697, United States

54. Laboratory RA-03, RECENT AIR, A. I. Cuza University of Iaşi, RA-03 Laboratory (RECENT AIR), Iaşi 700506, Romania

55. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA

56. National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, United States

57. Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35487-0336, United States

58. University Library, University of Southern Denmark, DK-5230 Odense M, Denmark

59. Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States

60. Uppsala Center for Computational Chemistry (UC3), Uppsala University, PO Box 576, SE-751 23 Uppsala. Sweden

Funder

Knut och Alice Wallenbergs Stiftelse

U.S. Department of Energy

Università degli Studi di Siena

Vetenskapsrådet

Ministerio de Ciencia e Innovación

Danmarks Frie Forskningsfond

Novo Nordisk Fonden

“la Caixa” Foundation

Ministero dell'Università e della Ricerca

Ministry of Defence

ETH Zürich Foundation

European Regional Development Fund

Air Force Office of Scientific Research

Carl Tryggers Stiftelse för Vetenskaplig Forskning

Generalitat de Catalunya

National Science Foundation

Royal Society

Ministerul Cercetarii, Inovarii si Digitalizarii

Ministerio de Ciencia, Innovación y Universidades

European Commission

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Deutsche Forschungsgemeinschaft

H2020 Marie Sklodowska-Curie Actions

European Cooperation in Science and Technology

Japan Society for the Promotion of Science

Stiftelsen Olle Engkvist Byggmästare

Academy of Finland

Horizon 2020 Framework Programme

National University of Singapore

H2020 European Research Council

Alliance de recherche numérique du Canada

Narodowe Centrum Badan i Rozwoju

Ministero dell'Istruzione, dell'Università e della Ricerca

Nantes University

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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