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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 23908naa a2201753 4500 | |
| 001 | oai:DiVA.org:uu-518198 | |
| 003 | SwePub | |
| 008 | 231218s2023 | |||||||||||000 ||eng| | |
| 009 | oai:DiVA.org:kth-340989 | |
| 009 | oai:lup.lub.lu.se:40be82a2-38cc-4e20-af3b-797d57b2723f | |
| 009 | oai:research.chalmers.se:af733bbf-09db-416d-a5c9-0692ff497229 | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-5181982 URI |
| 024 | 7 | a https://doi.org/10.1021/acs.jctc.3c001822 DOI |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3409892 URI |
| 024 | 7 | a https://lup.lub.lu.se/record/40be82a2-38cc-4e20-af3b-797d57b2723f2 URI |
| 024 | 7 | a https://research.chalmers.se/publication/5364722 URI |
| 040 | a (SwePub)uud (SwePub)kthd (SwePub)lud (SwePub)cth | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Manni, Giovanni Liu Max Planck Inst Solid State Res, Elect Struct Theory Dept, D-70569 Stuttgart, Germany.,Max Planck Institute for Solid State Research,Max Planck Gesellschaft zur Förderung der Wissenschaften e.V. (MPG),Max Planck Society for the Advancement of Science (MPG)4 aut |
| 245 | 1 0 | a The OpenMolcas Web :b A Community-Driven Approach to Advancing Computational Chemistry |
| 264 | 1 | b American Chemical Society (ACS),c 2023 |
| 338 | a electronic2 rdacarrier | |
| 500 | a QC 20231218 | |
| 520 | a The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations. | |
| 650 | 7 | a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng |
| 700 | 1 | a Fernández Galván, Ignacio,d 1977-u Uppsala universitet,Organisk kemi4 aut0 (Swepub:uu)ignga749 |
| 700 | 1 | a Alavi, Aliu Max Planck Inst Solid State Res, Elect Struct Theory Dept, D-70569 Stuttgart, Germany.;Univ Cambridge, Yusuf Hamied Dept Chem, Cambridge CB2 1EW, England.,University Of Cambridge,Max Planck Gesellschaft zur Förderung der Wissenschaften e.V. (MPG),Max Planck Society for the Advancement of Science (MPG)4 aut |
| 700 | 1 | a Aleotti, Flaviau Univ Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna4 aut |
| 700 | 1 | a Aquilante, Francescou Ecole Polytech Fed Lausanne, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland.;Ecole Polytech Fed Lausanne, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerland.,Swiss Federal Institute of Technology,Ecole Polytechnique Federale de Lausanne (EPFL),Swiss Federal Institute of Technology in Lausanne (EPFL)4 aut0 (Swepub:lu)teok-faq |
| 700 | 1 | a Autschbach, Jochenu SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.,State University of New York Buffalo4 aut |
| 700 | 1 | a Avagliano, Davideu Univ Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna4 aut |
| 700 | 1 | a Baiardi, Albertou Swiss Fed Inst Technol, Lab Phys Chem, CH-8093 Zurich, Switzerland.,Eidgenössische Technische Hochschule Zürich (ETH),Swiss Federal Institute of Technology in Zürich (ETH)4 aut |
| 700 | 1 | a Bao, Jie J.u Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.,University of Minnesota4 aut |
| 700 | 1 | a Battaglia, Stefanou Uppsala universitet,Organisk kemi,Univ Zurich, Dept Chem, Winterthurerstr 190, CH-8057 Zurich, Switzerland.,Uppsala University4 aut0 (Swepub:uu)steba379 |
| 700 | 1 | a Birnoschi, Letitiau Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England.4 aut |
| 700 | 1 | a Blanco-Gonzalez, Alejandrou Bowling Green State Univ, Chem Dept, Bowling Green, OH 43403 USA.,Bowling Green State University4 aut |
| 700 | 1 | a Bokarev, Sergey I.u Tech Univ Munich, Sch Nat Sci, Chem Dept, D-85748 Garching, Germany.;Univ Rostock, Inst Phys, D-18059 Rostock, Germany.,Universität Rostock,University of Rostock,Technische Universität München (TUM),Technical University of Munich (TUM)4 aut |
| 700 | 1 | a Broer, Riau Univ Groningen, Zernike Inst Adv Mat, Theoret Chem, NL-9747 AG Groningen, Netherlands.,Rijksuniversiteit Groningen,University of Groningen4 aut |
| 700 | 1 | a Cacciari, Robertou Univ Siena, Dipartimento Biotecnol Chim & Farm, I-53100 Siena, Italy.,Università degli Studi di Siena,University of Siena4 aut |
| 700 | 1 | a Calio, Paul B.u Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, Chicago, IL 60637 USA.4 aut |
| 700 | 1 | a Carlson, Rebecca K.u Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.,University of Minnesota4 aut |
| 700 | 1 | a Couto, Rafael Carvalhou KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Sch Engn Sci Chem Biotechnol & Hlth, Div Theoret Chem & Biol, SE-10691 Stockholm, Sweden.,Kungliga Tekniska Högskolan (KTH),Royal Institute of Technology (KTH)4 aut0 (Swepub:kth)u1vyrgm1 |
| 700 | 1 | a Cerdan, Luisu Univ Valencia, Inst Ciencia Mol, Paterna 46980, Spain.;CSIC, IO, Madrid 28006, Spain.,Universitat de Valencia4 aut |
| 700 | 1 | a Chibotaru, Liviu F.u Katholieke Univ Leuven, Dept Chem, B-3001 Leuven, Belgium.,Katholieke Universiteit Leuven4 aut |
| 700 | 1 | a Chilton, Nicholas F.u Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England.,Aix Marseille Univ, CNRS, UMR 7273, ICR, F-13013 Marseille, France.4 aut |
| 700 | 1 | a Church, Jonathan Richardu Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel.,The Hebrew University Of Jerusalem4 aut |
| 700 | 1 | a Conti, Ireneu Univ Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna4 aut |
| 700 | 1 | a Coriani, Soniau Tech Univ Denmark, Dept Chem, DK-2800 Lyngby, Denmark.,Danmarks Tekniske Universitet,Technical University of Denmark4 aut |
| 700 | 1 | a Cuellar-Zuquin, Julianau Univ Valencia, Inst Ciencia Mol, Paterna 46980, Spain.,Universitat de Valencia4 aut |
| 700 | 1 | a Daoud, Razan E.u Univ Siena, Dipartimento Biotecnol Chim & Farm, I-53100 Siena, Italy.,Università degli Studi di Siena,University of Siena4 aut |
| 700 | 1 | a Dattani, Nikeu HPQC Labs, Waterloo, ON N2T 2K9, Canada.;HPQC Coll, Waterloo, ON N2T 2K9, Canada.4 aut |
| 700 | 1 | a Decleva, Pierou Univ Trieste, CNR, IOM, I-34121 Trieste, Italy.;Univ Trieste, Dipartimento Sci Chim & Farmaceut, I-34121 Trieste, Italy.,Universita degli Studi di Trieste,University of Trieste4 aut |
| 700 | 1 | a de Graaf, Coenu Univ Rovira & Virgili, Dept Phys & Inorgan Chem, Tarragona 43007, Spain.;ICREA, Barcelona 08010, Spain.,Institucio Catalana de Recerca i Estudis Avancats (ICREA),Catalan Institution for Research and Advanced Studies (ICREA),Universitat Rovira i Virgili,Rovira i Virgili University4 aut |
| 700 | 1 | a Delcey, Mickael G,d 1988-u KTH Royal Institute of Technology,KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Sch Engn Sci Chem Biotechnol & Hlth, Div Theoret Chem & Biol, SE-10691 Stockholm, Sweden.,Kungliga Tekniska Högskolan (KTH),Royal Institute of Technology (KTH)4 aut0 (Swepub:lu)mi8816de |
| 700 | 1 | a De Vico, Lucau Univ Siena, Dipartimento Biotecnol Chim & Farm, I-53100 Siena, Italy.,University of Siena,Università degli Studi di Siena4 aut0 (Swepub:lu)teok-lde |
| 700 | 1 | a Barucha-Dobrautz, Werner,d 1987u Chalmers Univ Technol, Dept Chem & Chem Engn, S-41296 Gothenburg, Sweden.,Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)dobrautz |
| 700 | 1 | a Dong, Sijia S.u Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.;Northeastern Univ, Dept Chem & Chem Biol, Dept Phys, Boston, MA 02115 USA.;Northeastern Univ, Dept Chem Engn, Boston, MA 02115 USA.,University of Minnesota,Northeastern University4 aut |
| 700 | 1 | a Feng, Rulinu SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.;Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China.,Fudan University,State University of New York Buffalo4 aut |
| 700 | 1 | a Ferre, Nicolasu Aix Marseille Univ, CNRS, UMR 7273, ICR, F-13013 Marseille, France.4 aut |
| 700 | 1 | a Filatov (Gulak), Michaelu Kyungpook Natl Univ, Dept Chem, Daegu 702701, South Korea.,Kyungpook National University4 aut |
| 700 | 1 | a Gagliardi, Laurau Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.;Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, Chicago, IL 60637 USA.,University of Minnesota4 aut |
| 700 | 1 | a Garavelli, Marcou Univ Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna4 aut |
| 700 | 1 | a Gonzalez, Leticiau Univ Vienna, Inst Theoret Chem, Fac Chem, A-1090 Vienna, Austria.,Universität Wien,University of Vienna4 aut |
| 700 | 1 | a Guan, Yafuu Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China.;Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China.,Chinese Academy of Sciences4 aut |
| 700 | 1 | a Guo, Meiyuanu Lund University,Lunds universitet,Kemisk fysik,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Chemical Physics,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH,Stanford Linear Accelerator Center (SLAC)4 aut0 (Swepub:lu)me8118gu |
| 700 | 1 | a Hennefarth, Matthew R.u Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, Chicago, IL 60637 USA.4 aut |
| 700 | 1 | a Hermes, Matthew R.u Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.;Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, Chicago, IL 60637 USA.,University of Minnesota4 aut |
| 700 | 1 | a Hoyer, Chad E.u Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.;Univ Washington, Dept Chem, Seattle, WA 98195 USA.,University of Washington,University of Minnesota4 aut |
| 700 | 1 | a Huix-Rotllant, Miquelu Aix Marseille Univ, CNRS, UMR 7273, ICR, F-13013 Marseille, France.4 aut |
| 700 | 1 | a Jaiswal, Vishal Kumaru Univ Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna4 aut |
| 700 | 1 | a Kaiser, Andyu Univ Rostock, Inst Phys, D-18059 Rostock, Germany.,Universität Rostock,University of Rostock4 aut |
| 700 | 1 | a Kaliakin, Danil S.u Bowling Green State Univ, Chem Dept, Bowling Green, OH 43403 USA.,Bowling Green State University4 aut |
| 700 | 1 | a Khamesian, Marjanu Uppsala universitet,Organisk kemi,Uppsala University4 aut0 (Swepub:uu)markh681 |
| 700 | 1 | a King, Daniel S.u Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, Chicago, IL 60637 USA.4 aut |
| 700 | 1 | a Kochetov, Vladislavu Univ Rostock, Inst Phys, D-18059 Rostock, Germany.,Universität Rostock,University of Rostock4 aut |
| 700 | 1 | a Krosnicki, Mareku Uniwersytet Gdański (UG),University of Gdańsk (UG)4 aut |
| 700 | 1 | a Kumaar, Arpit Arunu HPQC Labs, Waterloo, ON N2T 2K9, Canada.4 aut |
| 700 | 1 | a Larsson, Ernst D.u Lund Univ, Div Theoret Chem, Chem Ctr, SE-22100 Lund, Sweden.,Lunds universitet,Lund University4 aut |
| 700 | 1 | a Lehtola, Susiu Mol Sci Software Inst, Blacksburg, VA 24061 USA.;Univ Helsinki, Dept Chem, FI-00014 Helsinki, Finland.,Helsingin Yliopisto,University of Helsinki4 aut |
| 700 | 1 | a Lepetit, Marie-Bernadetteu Inst Neel, Condensed Matter Theory Grp, F-38042 Grenoble, France.;Inst Laue Langevin, Theory Grp, F-38042 Grenoble, France.,Institut Laue-Langevin4 aut |
| 700 | 1 | a Lischka, Hansu Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 USA.,Texas Tech University at Lubbock4 aut |
| 700 | 1 | a Rios, Pablo Lopezu Max Planck Inst Solid State Res, Elect Struct Theory Dept, D-70569 Stuttgart, Germany.,Max Planck Gesellschaft zur Förderung der Wissenschaften e.V. (MPG),Max Planck Society for the Advancement of Science (MPG)4 aut |
| 700 | 1 | a Lundberg, Marcus,d 1974-u Uppsala universitet,Molekylär biomimetik,Uppsala University4 aut0 (Swepub:uu)marlu250 |
| 700 | 1 | a Ma, Dongxiau Max Planck Inst Solid State Res, Elect Struct Theory Dept, D-70569 Stuttgart, Germany.;Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.,University of Minnesota,Max Planck Gesellschaft zur Förderung der Wissenschaften e.V. (MPG),Max Planck Society for the Advancement of Science (MPG)4 aut |
| 700 | 1 | a Mai, Sebastianu Univ Vienna, Inst Theoret Chem, Fac Chem, A-1090 Vienna, Austria.,Universität Wien,University of Vienna4 aut |
| 700 | 1 | a Marquetand, Philippu Univ Vienna, Inst Theoret Chem, Fac Chem, A-1090 Vienna, Austria.,Universität Wien,University of Vienna4 aut |
| 700 | 1 | a Merritt, Isabella C. D.u Nantes Univ, CNRS, CEISAM, F-44000 Nantes, France.4 aut |
| 700 | 1 | a Montorsi, Francescou Univ Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna4 aut |
| 700 | 1 | a Morchen, Maximilianu Swiss Fed Inst Technol, Lab Phys Chem, CH-8093 Zurich, Switzerland.,Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.;Butler Univ, Dept Chem & Biochem, Indianapolis, IN 46208 USA.,Eidgenössische Technische Hochschule Zürich (ETH),Swiss Federal Institute of Technology in Zürich (ETH),University of Minnesota4 aut |
| 700 | 1 | a Nenov, Arturu Univ Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna4 aut |
| 700 | 1 | a Nguyen, Vu Ha Anhu National University of Singapore,Universiti Kebangsaan Singapura (NUS),National University of Singapore (NUS)4 aut |
| 700 | 1 | a Nishimoto, Yoshiou Kyoto Univ, Grad Sch Sci, Kyoto 6068502, Japan.4 aut |
| 700 | 1 | a Oakley, Meagan S.u Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.,University of Minnesota4 aut |
| 700 | 1 | a Olivucci, Massimou Bowling Green State Univ, Chem Dept, Bowling Green, OH 43403 USA.;Univ Siena, Dipartimento Biotecnol Chim & Farm, I-53100 Siena, Italy.,Università degli Studi di Siena,University of Siena,Bowling Green State University4 aut |
| 700 | 1 | a Oppel, Markusu Univ Vienna, Inst Theoret Chem, Fac Chem, A-1090 Vienna, Austria.,Universität Wien,University of Vienna4 aut |
| 700 | 1 | a Padula, Danieleu Univ Siena, Dipartimento Biotecnol Chim & Farm, I-53100 Siena, Italy.,Università degli Studi di Siena,University of Siena4 aut |
| 700 | 1 | a Pandharkar, Riddhishu Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.;Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, Chicago, IL 60637 USA.,University of Minnesota4 aut |
| 700 | 1 | a Phung, Quan Manhu Nagoya University4 aut |
| 700 | 1 | a Plasser, Felixu Loughborough Univ, Dept Chem, Loughborough LE11 3TU, Leics, England.,Loughborough University4 aut |
| 700 | 1 | a Raggi, Gerardou Uppsala universitet,Organisk kemi,Quantum Mat & Software LTD, London EC1V 2NX, England.,Uppsala University4 aut0 (Swepub:uu)gerra122 |
| 700 | 1 | a Rebolini, Elisau Inst Laue Langevin, Sci Comp Grp, F-38042 Grenoble, France.,Institut Laue-Langevin4 aut |
| 700 | 1 | a Reiher, Markusu Swiss Fed Inst Technol, Lab Phys Chem, CH-8093 Zurich, Switzerland.,Eidgenössische Technische Hochschule Zürich (ETH),Swiss Federal Institute of Technology in Zürich (ETH)4 aut |
| 700 | 1 | a Rivalta, Ivanu Univ Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.;ENSL, CNRS, UMR 5182, Lab Chim, 46 Allee Italie, F-69364 Lyon, France.,Universita di Bologna,University of Bologna4 aut |
| 700 | 1 | a Roca-Sanjuan, Danielu Univ Valencia, Inst Ciencia Mol, Paterna 46980, Spain.,Universitat de Valencia4 aut |
| 700 | 1 | a Romig, Thiesu Univ Rostock, Inst Phys, D-18059 Rostock, Germany.,Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.;Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, Chicago, IL 60637 USA.;Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA.,Universität Rostock,University of Rostock,University of California at Irvine (UCI),University of Minnesota4 aut |
| 700 | 1 | a Safari, Arta Anushirwanu Max Planck Inst Solid State Res, Elect Struct Theory Dept, D-70569 Stuttgart, Germany.,Max Planck Gesellschaft zur Förderung der Wissenschaften e.V. (MPG),Max Planck Society for the Advancement of Science (MPG)4 aut |
| 700 | 1 | a Sanchez-Mansilla, Aitoru Univ Rovira & Virgili, Dept Phys & Inorgan Chem, Tarragona 43007, Spain.,Universitat Rovira i Virgili,Rovira i Virgili University4 aut |
| 700 | 1 | a Sand, Andrew M.u Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.;Butler Univ, Dept Chem & Biochem, Indianapolis, IN 46208 USA.4 aut |
| 700 | 1 | a Schapiro, Igoru Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel.,The Hebrew University Of Jerusalem4 aut |
| 700 | 1 | a Scott, Thais R.u Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.;Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, Chicago, IL 60637 USA.;Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA.4 aut |
| 700 | 1 | a Segarra-Marti, Javieru Univ Valencia, Inst Ciencia Mol, Paterna 46980, Spain.,Universitat de Valencia4 aut |
| 700 | 1 | a Segatta, Francescou Univ Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna4 aut |
| 700 | 1 | a Sergentu, Dumitru-Claudiuu SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.;AI Cuza Univ Iasi, RECENT AIR, Lab RA 03, Iasi 700506, Romania.,State University of New York Buffalo4 aut |
| 700 | 1 | a Sharma, Prachiu Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.,University of Minnesota4 aut |
| 700 | 1 | a Shepard, Ronu Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA.,Argonne National Laboratory4 aut |
| 700 | 1 | a Shu, Yinanu Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.,University of Minnesota4 aut |
| 700 | 1 | a Staab, Jakob K.u Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England.4 aut |
| 700 | 1 | a Straatsma, Tjerk P.u Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA.;Univ Alabama, Dept Chem & Biochem, Tuscaloosa, AL 35487 USA.,Oak Ridge National Laboratory,University of Alabama4 aut |
| 700 | 1 | a Sorensen, Lasse Kraghu Univ Southern Denmark, Univ Lib, DK-5230 Odense M, Denmark.,Syddansk Universitet,University of Southern Denmark4 aut |
| 700 | 1 | a Tenorio, Bruno Nunes Cabralu Tech Univ Denmark, Dept Chem, DK-2800 Lyngby, Denmark.,Danmarks Tekniske Universitet,Technical University of Denmark4 aut |
| 700 | 1 | a Truhlar, Donald G.u Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.,University of Minnesota4 aut |
| 700 | 1 | a Ungur, Liviuu Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore.,Universiti Kebangsaan Singapura (NUS),National University of Singapore (NUS)4 aut |
| 700 | 1 | a Vacher, Morganeu Nantes Univ, CNRS, CEISAM, F-44000 Nantes, France.4 aut |
| 700 | 1 | a Veryazov, Valerau Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH4 aut0 (Swepub:lu)teok-vve |
| 700 | 1 | a Voss, Torben Arneu Univ Rostock, Inst Phys, D-18059 Rostock, Germany.4 aut |
| 700 | 1 | a Weser, Oskaru Max Planck Inst Solid State Res, Elect Struct Theory Dept, D-70569 Stuttgart, Germany.4 aut |
| 700 | 1 | a Wu, Dihuau Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.4 aut |
| 700 | 1 | a Yang, Xuchunu Bowling Green State Univ, Chem Dept, Bowling Green, OH 43403 USA.4 aut |
| 700 | 1 | a Yarkony, Davidu Johns Hopkins Univ, Dept Chem, Baltimore, MD 21218 USA.4 aut |
| 700 | 1 | a Zhou, Chenu Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.,University of Minnesota4 aut |
| 700 | 1 | a Zobel, J. Patricku Univ Vienna, Inst Theoret Chem, Fac Chem, A-1090 Vienna, Austria.4 aut |
| 700 | 1 | a Lindh, Roland,c Professor,d 1958-u Uppsala University,Uppsala universitet,Organisk kemi,Uppsala Univ, Dept Chem BMC, SE-75123 Uppsala, Sweden.;Uppsala Univ, Uppsala Ctr Computat Chem UC3, SE-75123 Uppsala, Sweden.4 aut0 (Swepub:lu)chem-rli |
| 700 | 1 | a Galvan, Ignacio Fdez.u Uppsala Univ, Dept Chem BMC, SE-75123 Uppsala, Sweden.,Uppsala universitet,Uppsala University4 aut |
| 710 | 2 | a Max Planck Inst Solid State Res, Elect Struct Theory Dept, D-70569 Stuttgart, Germany.b Max Planck Institute for Solid State Research4 org |
| 710 | 2 | a et al. |
| 773 | 0 | t Journal of Chemical Theory and Computationd : American Chemical Society (ACS)g 19:20, s. 6933-6991q 19:20<6933-6991x 1549-9618x 1549-9626 |
| 856 | 4 | u https://doi.org/10.1021/acs.jctc.3c00182y Fulltext |
| 856 | 4 | u https://uu.diva-portal.org/smash/get/diva2:1820320/FULLTEXT01.pdfx primaryx Raw objecty fulltext:print |
| 856 | 4 | u http://dx.doi.org/10.1021/acs.jctc.3c00182x freey FULLTEXT |
| 856 | 4 | u https://research.chalmers.se/publication/536472/file/536472_Fulltext.pdfx primaryx freey FULLTEXT |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-518198 |
| 856 | 4 8 | u https://doi.org/10.1021/acs.jctc.3c00182 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-340989 |
| 856 | 4 8 | u https://lup.lub.lu.se/record/40be82a2-38cc-4e20-af3b-797d57b2723f |
| 856 | 4 8 | u https://research.chalmers.se/publication/536472 |
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