Sökning: WFRF:(Roca Sanjuan Daniel) >
The OpenMolcas Web :
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Manni, Giovanni LiMax 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)
(författare)
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
- Artikel/kapitelEngelska2023
Förlag, utgivningsår, omfång ...
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American Chemical Society (ACS),2023
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electronicrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:uu-518198
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-518198URI
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https://doi.org/10.1021/acs.jctc.3c00182DOI
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-340989URI
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https://lup.lub.lu.se/record/40be82a2-38cc-4e20-af3b-797d57b2723fURI
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https://research.chalmers.se/publication/536472URI
Kompletterande språkuppgifter
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Språk:engelska
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Sammanfattning på:engelska
Ingår i deldatabas
Klassifikation
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QC 20231218
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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.
Ämnesord och genrebeteckningar
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Fernández Galván, Ignacio,1977-Uppsala universitet,Organisk kemi(Swepub:uu)ignga749
(författare)
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Alavi, AliMax 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)
(författare)
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Aleotti, FlaviaUniv Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna
(författare)
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Aquilante, FrancescoEcole 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)(Swepub:lu)teok-faq
(författare)
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Autschbach, JochenSUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.,State University of New York Buffalo
(författare)
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Avagliano, DavideUniv Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna
(författare)
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Baiardi, AlbertoSwiss Fed Inst Technol, Lab Phys Chem, CH-8093 Zurich, Switzerland.,Eidgenössische Technische Hochschule Zürich (ETH),Swiss Federal Institute of Technology in Zürich (ETH)
(författare)
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Bao, Jie J.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
(författare)
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Battaglia, StefanoUppsala universitet,Organisk kemi,Univ Zurich, Dept Chem, Winterthurerstr 190, CH-8057 Zurich, Switzerland.,Uppsala University(Swepub:uu)steba379
(författare)
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Birnoschi, LetitiaUniv Manchester, Dept Chem, Manchester M13 9PL, Lancs, England.
(författare)
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Blanco-Gonzalez, AlejandroBowling Green State Univ, Chem Dept, Bowling Green, OH 43403 USA.,Bowling Green State University
(författare)
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Bokarev, Sergey I.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)
(författare)
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Broer, RiaUniv Groningen, Zernike Inst Adv Mat, Theoret Chem, NL-9747 AG Groningen, Netherlands.,Rijksuniversiteit Groningen,University of Groningen
(författare)
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Cacciari, RobertoUniv Siena, Dipartimento Biotecnol Chim & Farm, I-53100 Siena, Italy.,Università degli Studi di Siena,University of Siena
(författare)
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Calio, Paul B.Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, Chicago, IL 60637 USA.
(författare)
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Carlson, Rebecca K.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
(författare)
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Couto, Rafael CarvalhoKTH,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)(Swepub:kth)u1vyrgm1
(författare)
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Cerdan, LuisUniv Valencia, Inst Ciencia Mol, Paterna 46980, Spain.;CSIC, IO, Madrid 28006, Spain.,Universitat de Valencia
(författare)
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Chibotaru, Liviu F.Katholieke Univ Leuven, Dept Chem, B-3001 Leuven, Belgium.,Katholieke Universiteit Leuven
(författare)
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Chilton, Nicholas F.Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England.,Aix Marseille Univ, CNRS, UMR 7273, ICR, F-13013 Marseille, France.
(författare)
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Church, Jonathan RichardHebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel.,The Hebrew University Of Jerusalem
(författare)
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Conti, IreneUniv Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna
(författare)
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Coriani, SoniaTech Univ Denmark, Dept Chem, DK-2800 Lyngby, Denmark.,Danmarks Tekniske Universitet,Technical University of Denmark
(författare)
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Cuellar-Zuquin, JulianaUniv Valencia, Inst Ciencia Mol, Paterna 46980, Spain.,Universitat de Valencia
(författare)
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Daoud, Razan E.Univ Siena, Dipartimento Biotecnol Chim & Farm, I-53100 Siena, Italy.,Università degli Studi di Siena,University of Siena
(författare)
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Dattani, NikeHPQC Labs, Waterloo, ON N2T 2K9, Canada.;HPQC Coll, Waterloo, ON N2T 2K9, Canada.
(författare)
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Decleva, PieroUniv Trieste, CNR, IOM, I-34121 Trieste, Italy.;Univ Trieste, Dipartimento Sci Chim & Farmaceut, I-34121 Trieste, Italy.,Universita degli Studi di Trieste,University of Trieste
(författare)
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de Graaf, CoenUniv 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 University
(författare)
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Delcey, Mickael G,1988-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)(Swepub:lu)mi8816de
(författare)
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De Vico, LucaUniv Siena, Dipartimento Biotecnol Chim & Farm, I-53100 Siena, Italy.,University of Siena,Università degli Studi di Siena(Swepub:lu)teok-lde
(författare)
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Barucha-Dobrautz, Werner,1987Chalmers Univ Technol, Dept Chem & Chem Engn, S-41296 Gothenburg, Sweden.,Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)dobrautz
(författare)
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Dong, Sijia S.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 University
(författare)
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Feng, RulinSUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.;Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China.,Fudan University,State University of New York Buffalo
(författare)
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Ferre, NicolasAix Marseille Univ, CNRS, UMR 7273, ICR, F-13013 Marseille, France.
(författare)
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Filatov (Gulak), MichaelKyungpook Natl Univ, Dept Chem, Daegu 702701, South Korea.,Kyungpook National University
(författare)
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Gagliardi, LauraUniv 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 Minnesota
(författare)
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Garavelli, MarcoUniv Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna
(författare)
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Gonzalez, LeticiaUniv Vienna, Inst Theoret Chem, Fac Chem, A-1090 Vienna, Austria.,Universität Wien,University of Vienna
(författare)
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Guan, YafuChinese 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 Sciences
(författare)
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Guo, MeiyuanLund 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)(Swepub:lu)me8118gu
(författare)
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Hennefarth, Matthew R.Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, Chicago, IL 60637 USA.
(författare)
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Hermes, Matthew R.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 Minnesota
(författare)
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Hoyer, Chad E.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 Minnesota
(författare)
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Huix-Rotllant, MiquelAix Marseille Univ, CNRS, UMR 7273, ICR, F-13013 Marseille, France.
(författare)
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Jaiswal, Vishal KumarUniv Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna
(författare)
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Kaiser, AndyUniv Rostock, Inst Phys, D-18059 Rostock, Germany.,Universität Rostock,University of Rostock
(författare)
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Kaliakin, Danil S.Bowling Green State Univ, Chem Dept, Bowling Green, OH 43403 USA.,Bowling Green State University
(författare)
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Khamesian, MarjanUppsala universitet,Organisk kemi,Uppsala University(Swepub:uu)markh681
(författare)
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King, Daniel S.Univ Chicago, James Franck Inst, Pritzker Sch Mol Engn, Dept Chem,Chicago Ctr Theoret Chem, Chicago, IL 60637 USA.
(författare)
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Kochetov, VladislavUniv Rostock, Inst Phys, D-18059 Rostock, Germany.,Universität Rostock,University of Rostock
(författare)
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Krosnicki, MarekUniwersytet Gdański (UG),University of Gdańsk (UG)
(författare)
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Kumaar, Arpit ArunHPQC Labs, Waterloo, ON N2T 2K9, Canada.
(författare)
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Larsson, Ernst D.Lund Univ, Div Theoret Chem, Chem Ctr, SE-22100 Lund, Sweden.,Lunds universitet,Lund University
(författare)
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Lehtola, SusiMol Sci Software Inst, Blacksburg, VA 24061 USA.;Univ Helsinki, Dept Chem, FI-00014 Helsinki, Finland.,Helsingin Yliopisto,University of Helsinki
(författare)
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Lepetit, Marie-BernadetteInst Neel, Condensed Matter Theory Grp, F-38042 Grenoble, France.;Inst Laue Langevin, Theory Grp, F-38042 Grenoble, France.,Institut Laue-Langevin
(författare)
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Lischka, HansTexas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 USA.,Texas Tech University at Lubbock
(författare)
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Rios, Pablo LopezMax 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)
(författare)
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Lundberg, Marcus,1974-Uppsala universitet,Molekylär biomimetik,Uppsala University(Swepub:uu)marlu250
(författare)
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Ma, DongxiaMax 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)
(författare)
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Mai, SebastianUniv Vienna, Inst Theoret Chem, Fac Chem, A-1090 Vienna, Austria.,Universität Wien,University of Vienna
(författare)
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Marquetand, PhilippUniv Vienna, Inst Theoret Chem, Fac Chem, A-1090 Vienna, Austria.,Universität Wien,University of Vienna
(författare)
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Merritt, Isabella C. D.Nantes Univ, CNRS, CEISAM, F-44000 Nantes, France.
(författare)
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Montorsi, FrancescoUniv Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna
(författare)
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Morchen, MaximilianSwiss 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 Minnesota
(författare)
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Nenov, ArturUniv Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna
(författare)
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Nguyen, Vu Ha AnhNational University of Singapore,Universiti Kebangsaan Singapura (NUS),National University of Singapore (NUS)
(författare)
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Nishimoto, YoshioKyoto Univ, Grad Sch Sci, Kyoto 6068502, Japan.
(författare)
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Oakley, Meagan S.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
(författare)
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Olivucci, MassimoBowling 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 University
(författare)
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Oppel, MarkusUniv Vienna, Inst Theoret Chem, Fac Chem, A-1090 Vienna, Austria.,Universität Wien,University of Vienna
(författare)
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Padula, DanieleUniv Siena, Dipartimento Biotecnol Chim & Farm, I-53100 Siena, Italy.,Università degli Studi di Siena,University of Siena
(författare)
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Pandharkar, RiddhishUniv 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 Minnesota
(författare)
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Phung, Quan ManhNagoya University
(författare)
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Plasser, FelixLoughborough Univ, Dept Chem, Loughborough LE11 3TU, Leics, England.,Loughborough University
(författare)
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Raggi, GerardoUppsala universitet,Organisk kemi,Quantum Mat & Software LTD, London EC1V 2NX, England.,Uppsala University(Swepub:uu)gerra122
(författare)
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Rebolini, ElisaInst Laue Langevin, Sci Comp Grp, F-38042 Grenoble, France.,Institut Laue-Langevin
(författare)
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Reiher, MarkusSwiss Fed Inst Technol, Lab Phys Chem, CH-8093 Zurich, Switzerland.,Eidgenössische Technische Hochschule Zürich (ETH),Swiss Federal Institute of Technology in Zürich (ETH)
(författare)
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Rivalta, IvanUniv 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 Bologna
(författare)
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Roca-Sanjuan, DanielUniv Valencia, Inst Ciencia Mol, Paterna 46980, Spain.,Universitat de Valencia
(författare)
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Romig, ThiesUniv 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 Minnesota
(författare)
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Safari, Arta AnushirwanMax 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)
(författare)
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Sanchez-Mansilla, AitorUniv Rovira & Virgili, Dept Phys & Inorgan Chem, Tarragona 43007, Spain.,Universitat Rovira i Virgili,Rovira i Virgili University
(författare)
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Sand, Andrew M.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.
(författare)
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Schapiro, IgorHebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel.,The Hebrew University Of Jerusalem
(författare)
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Scott, Thais R.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.
(författare)
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Segarra-Marti, JavierUniv Valencia, Inst Ciencia Mol, Paterna 46980, Spain.,Universitat de Valencia
(författare)
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Segatta, FrancescoUniv Bologna, Dept Ind Chem Toso Montanari, I-40136 Bologna, Italy.,Universita di Bologna,University of Bologna
(författare)
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Sergentu, Dumitru-ClaudiuSUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.;AI Cuza Univ Iasi, RECENT AIR, Lab RA 03, Iasi 700506, Romania.,State University of New York Buffalo
(författare)
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Sharma, PrachiUniv 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
(författare)
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Shepard, RonArgonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA.,Argonne National Laboratory
(författare)
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Shu, YinanUniv 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
(författare)
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Staab, Jakob K.Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England.
(författare)
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Straatsma, Tjerk P.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 Alabama
(författare)
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Sorensen, Lasse KraghUniv Southern Denmark, Univ Lib, DK-5230 Odense M, Denmark.,Syddansk Universitet,University of Southern Denmark
(författare)
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Tenorio, Bruno Nunes CabralTech Univ Denmark, Dept Chem, DK-2800 Lyngby, Denmark.,Danmarks Tekniske Universitet,Technical University of Denmark
(författare)
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Truhlar, Donald G.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
(författare)
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Ungur, LiviuNatl Univ Singapore, Dept Chem, Singapore 117543, Singapore.,Universiti Kebangsaan Singapura (NUS),National University of Singapore (NUS)
(författare)
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Vacher, MorganeNantes Univ, CNRS, CEISAM, F-44000 Nantes, France.
(författare)
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Veryazov, ValeraLund 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, LTH(Swepub:lu)teok-vve
(författare)
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Voss, Torben ArneUniv Rostock, Inst Phys, D-18059 Rostock, Germany.
(författare)
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Weser, OskarMax Planck Inst Solid State Res, Elect Struct Theory Dept, D-70569 Stuttgart, Germany.
(författare)
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Wu, DihuaUniv Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.;Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.
(författare)
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Yang, XuchunBowling Green State Univ, Chem Dept, Bowling Green, OH 43403 USA.
(författare)
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Yarkony, DavidJohns Hopkins Univ, Dept Chem, Baltimore, MD 21218 USA.
(författare)
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Zhou, ChenUniv 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
(författare)
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Zobel, J. PatrickUniv Vienna, Inst Theoret Chem, Fac Chem, A-1090 Vienna, Austria.
(författare)
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Lindh, Roland,Professor,1958-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.(Swepub:lu)chem-rli
(författare)
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Galvan, Ignacio Fdez.Uppsala Univ, Dept Chem BMC, SE-75123 Uppsala, Sweden.,Uppsala universitet,Uppsala University
(författare)
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Max Planck Inst Solid State Res, Elect Struct Theory Dept, D-70569 Stuttgart, Germany.Max Planck Institute for Solid State Research
(creator_code:org_t)
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et al.
Sammanhörande titlar
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Ingår i:Journal of Chemical Theory and Computation: American Chemical Society (ACS)19:20, s. 6933-69911549-96181549-9626
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Manni, Giovanni ...
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Fernández Galván ...
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Alavi, Ali
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