OpenMolcas: From Source Code to Insight

Journal of Chemical Theory and Computation - Tập 15 Số 11 - Trang 5925-5964 - 2019
Ignacio Fdez. Galván1,2, Morgane Vacher2, Ali Alavi3, Celestino Angeli4, Francesco Aquilante5, Jochen Autschbach6, Jie J. Bao7, Sergey I. Bokarev8, Nikolay A. Bogdanov3, Rebecca K. Carlson7, Liviu F. Chibotaru9, Joel Creutzberg10,11, Nike Dattani12, Mickaël G. Delcey2, Sijia S. Dong7, Andreas Dreuw13, Leon Freitag14, Luis Manuel Frutos15, Laura Gagliardi7, Frédéric Gendron6, Angelo Giussani16,17, Leticia González18, Gilbert Grell8, Meiyuan Guo2, Chad E. Hoyer7, Marcus Johansson11, Sebastian Keller14, Stefan Knecht14, Goran Kovačević19, Erik Källman2, Giovanni Li Manni3, Marcus Lundberg2, Yingjin Ma14, Sebastian Mai18, João Pedro Malhado20, Per‐Åke Malmqvist11, Philipp Marquetand18, Stefanie A. Mewes21,13, Jesper Norell10, Massimo Olivucci22,23,24, Markus Oppel18, Quan Manh Phung25, Kristine Pierloot25, Felix Plasser26, Markus Reiher14, Andrew M. Sand7, Igor Schapiro27, Prachi Sharma7, Christopher J. Stein14, Lasse Kragh Sørensen2, Donald G. Truhlar7, Mihkel Ugandi2, Liviu Ungur28, Alessio Valentini29, Steven Vancoillie11, Valera Veryazov11, Oskar Weser3, Tomasz A. Wesołowski5, Per‐Olof Widmark11, Sebastian Wouters30, Alexander Zech5, J. Patrick Zobel11, Roland Lindh31
1Department of Chemistry – BMC, Uppsala University, P.O. Box 576, SE-751 23 Uppsala, Sweden
2Department of Chemistry, Ångström Laboratory, Uppsala University, P.O. Box 538, SE-751 21 Uppsala, Sweden
3Max‐Planck‐Institut für Festkörperforschung, Heisenbergstraße 1, 70569 Stuttgart, Germany
4Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Ferrara, Via Luigi Borsari 46, 44121 Ferrara, Italy
5Département de chimie physique, Université de Genève, 30 quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland
6Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States
7Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
8Institut für Physik, Universität Rostock, Albert-Einstein-Straße 23-24, 18059 Rostock, Germany
9Theory of Nanomaterials Group, University of Leuven, Celestijnenlaan 200F, Leuven 3001, Belgium
10Department of Physics, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm, Sweden
11Division of Theoretical Chemistry, Kemicentrum, Lund University, P.O. Box 124, SE-221 00 Lund, Sweden
12Harvard Smithsonian Center for Astrophysics, Cambridge, Massachusetts 02138, United States
13Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205 A, 69120 Heidelberg, Germany
14Laboratorium für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland
15Departamento de Química Analítica, Química Física e Ingeniería Química, and Instituto de Investigación Química “Andrés M. del Río”, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain
16Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
17Instituto de Ciencia Molecular, Universitat de València, Apartado 22085, ES-46071 Valencia, Spain
18Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria
19Division of Materials Physics, Ruđer Bošković Institute, P.O.B. 180, Bijenička 54, HR-10002 Zagreb, Croatia
20Department of Chemistry, Imperial College London, London SW7 2AZ, United Kingdom
21Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study (NZIAS), Massey University Albany, Private Bag 102904, Auckland 0632, New Zealand
22Department of Biotechnology, Chemistry and Pharmacy, University of Siena, Via A. Moro 2, 53100 Siena, Italy
23Department of Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States
24USIAS and Institut de Physique et Chimie des Matériaux de Strasbourg, Université de Strasbourg-CNRS, 67034 Strasbourg, France
25Department of Chemistry, KU Leuven, Celestijnenlaan 200F, Leuven, 3001, Belgium
26Department of Chemistry, Loughborough University, Loughborough, LE11 3TU, United Kingdom
27Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel
28Department of Chemistry, National University of Singapore, 117543, Singapore
29Theoretical Physical Chemistry, Research Unit MolSys, Allée du 6 Août, 11, 4000 Liège, Belgium
30Brantsandpatents, Pauline van Pottelsberghelaan 24, 9051 Sint-Denijs-Westrem, Belgium
31Uppsala Center for Computational Chemistry (UC3), Uppsala University, P.O. Box 596, SE-751 24 Uppsala, Sweden

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Thông tin xuất bản

Journal of Chemical Theory and Computation

Tập 15 Số 11

5925-5964

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