Modern quantum chemistry with [Open]Molcas

Author:

Aquilante Francesco1ORCID,Autschbach Jochen2ORCID,Baiardi Alberto3ORCID,Battaglia Stefano4ORCID,Borin Veniamin A.5ORCID,Chibotaru Liviu F.6ORCID,Conti Irene7ORCID,De Vico Luca8ORCID,Delcey Mickaël9ORCID,Fdez. Galván Ignacio4ORCID,Ferré Nicolas10ORCID,Freitag Leon3ORCID,Garavelli Marco7ORCID,Gong Xuejun11ORCID,Knecht Stefan3ORCID,Larsson Ernst D.12ORCID,Lindh Roland4ORCID,Lundberg Marcus9ORCID,Malmqvist Per Åke12ORCID,Nenov Artur7ORCID,Norell Jesper13ORCID,Odelius Michael13ORCID,Olivucci Massimo814ORCID,Pedersen Thomas B.15ORCID,Pedraza-González Laura8ORCID,Phung Quan M.16ORCID,Pierloot Kristine6ORCID,Reiher Markus3ORCID,Schapiro Igor5ORCID,Segarra-Martí Javier17ORCID,Segatta Francesco7ORCID,Seijo Luis18ORCID,Sen Saumik5ORCID,Sergentu Dumitru-Claudiu2ORCID,Stein Christopher J.3ORCID,Ungur Liviu11ORCID,Vacher Morgane19ORCID,Valentini Alessio20ORCID,Veryazov Valera12ORCID

Affiliation:

1. 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

2. Department of Chemistry, University at Buffalo, Buffalo, New York 14260-3000, USA

3. Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland

4. Department of Chemistry – BMC, Uppsala University, P.O. Box 576, SE-751 23 Uppsala, Sweden

5. Fritz Haber Center for Molecular Dynamics Research, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel

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

7. Dipartimento di Chimica Industriale “Toso Montanari”, Università di Bologna, Viale del Risorgimento 4, Bologna I-40136, Italy

8. Dipartimento di Biotecnologie, Chimica e Farmacia, Università degli Studi di Siena, via Aldo Moro 2, 53100 Siena, Italy

9. Department of Chemistry – Ångström Laboratory, Uppsala University, SE-751 21 Uppsala, Sweden

10. Aix-Marseille University, CNRS, Institut Chimie Radicalaire, Marseille, France

11. Department of Chemistry, University of Singapore, 3 Science Drive 3, 117543 Singapore

12. Division of Theoretical Chemistry, Lund University, P.O. Box 124, Lund 22100, Sweden

13. Department of Physics, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm, Sweden

14. Department of Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, USA

15. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway

16. Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Chikusa, Nagoya 464-8602, Japan

17. Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, White City Campus, 80 Wood Lane, London W12 0BZ, United Kingdom

18. Departamento de Química, Instituto Universitario de Ciencia de Materiales Nicolás Cabrera, and Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain

19. Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 44300 Nantes, France

20. Theoretical Physical Chemistry, Research Unit MolSys, Université de Liège, Allée du 6 Août, 11, 4000 Liège, Belgium

Funder

EU-H2020

HPC-EUROPA3

U.S. DoE

Swiss National Science Foundation

NSF

Olle Engkvist Foundation

Research Council of Norway

Ministerio de Economía y Competitividad

KU Leuven

SNIC

ETH Zürich Foundation

Faculty of Science, National University of Singapore

H2020 European Research Council

Ministero dell’Istruzione, dell’Università e della Ricerca

Marie Curie Actions

Austrian Science Fund (FWF), Project No.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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