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1 |
Material Type: Artigo
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Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?Kjellgren, Erik Rosendahl ; Haugaard Olsen, Jógvan Magnus ; Kongsted, JacobJournal of chemical theory and computation, 2018-08, Vol.14 (8), p.4309-4319 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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2 |
Material Type: Artigo
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The Dalton quantum chemistry program systemAidas, Kestutis ; Angeli, Celestino ; Bak, Keld L. ; Bakken, Vebjørn ; Bast, Radovan ; Boman, Linus ; Christiansen, Ove ; Cimiraglia, Renzo ; Coriani, Sonia ; Dahle, Pål ; Dalskov, Erik K. ; Ekström, Ulf ; Enevoldsen, Thomas ; Eriksen, Janus J. ; Ettenhuber, Patrick ; Fernández, Berta ; Ferrighi, Lara ; Fliegl, Heike ; Frediani, Luca ; Hald, Kasper ; Halkier, Asger ; Hättig, Christof ; Heiberg, Hanne ; Helgaker, Trygve ; Hennum, Alf Christian ; Hettema, Hinne ; Hjertenæs, Eirik ; Høst, Stinne ; Høyvik, Ida-Marie ; Iozzi, Maria Francesca ; Jansík, Branislav ; Jensen, Hans Jørgen Aa ; Jonsson, Dan ; Jørgensen, Poul ; Kauczor, Joanna ; Kirpekar, Sheela ; Kjærgaard, Thomas ; Klopper, Wim ; Knecht, Stefan ; Kobayashi, Rika ; Koch, Henrik ; Kongsted, Jacob ; Krapp, Andreas ; Kristensen, Kasper ; Ligabue, Andrea ; Lutnæs, Ola B. ; Melo, Juan I. ; Mikkelsen, Kurt V. ; Myhre, Rolf H. ; Neiss, Christian ; Nielsen, Christian B. ; Norman, Patrick ; Olsen, Jeppe ; Olsen, Jógvan Magnus H. ; Osted, Anders ; Packer, Martin J. ; Pawlowski, Filip ; Pedersen, Thomas B. ; Provasi, Patricio F. ; Reine, Simen ; Rinkevicius, Zilvinas ; Ruden, Torgeir A. ; Ruud, Kenneth ; Rybkin, Vladimir V. ; Sałek, Pawel ; Samson, Claire C. M. ; de Merás, Alfredo Sánchez ; Saue, Trond ; Sauer, Stephan P. A. ; Schimmelpfennig, Bernd ; Sneskov, Kristian ; Steindal, Arnfinn H. ; Sylvester-Hvid, Kristian O. ; Taylor, Peter R. ; Teale, Andrew M. ; Tellgren, Erik I. ; Tew, David P. ; Thorvaldsen, Andreas J. ; Thøgersen, Lea ; Vahtras, Olav ; Watson, Mark A. ; Wilson, David J. D. ; Ziolkowski, Marcin ; Ågren, HansWiley interdisciplinary reviews. Computational molecular science, 2014-05, Vol.4 (3), p.269-284 [Periódico revisado por pares]United States: Blackwell Publishing LtdTexto completo disponível |
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3 |
Material Type: Artigo
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Excited States in Solution through Polarizable EmbeddingOlsen, Jógvan Magnus ; Aidas, Kęstutis ; Kongsted, JacobJournal of chemical theory and computation, 2010-12, Vol.6 (12), p.3721-3734 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Color modeling of protein optical probesARUL MURUGAN, N ; KONGSTED, Jacob ; RINKEVICIUS, Zilvinas ; AGREN, HansPhysical chemistry chemical physics : PCCP, 2012-01, Vol.14 (3), p.1107-1112 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
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Material Type: Artigo
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Polarizable Density Embedding: A New QM/QM/MM-Based Computational StrategyOlsen, Jógvan Magnus Haugaard ; Steinmann, Casper ; Ruud, Kenneth ; Kongsted, JacobThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (21), p.5344-5355 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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6 |
Material Type: Artigo
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Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H2 Binding Site in Open and Closed Protein ConformationsHedegård, Erik Donovan ; Kongsted, Jacob ; Ryde, UlfAngewandte Chemie (International ed.), 2015-05, Vol.54 (21), p.6246-6250 [Periódico revisado por pares]Weinheim: WILEY-VCH VerlagTexto completo disponível |
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7 |
Material Type: Artigo
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Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM ModelCurutchet, Carles ; Muñoz-Losa, Aurora ; Monti, Susanna ; Kongsted, Jacob ; Scholes, Gregory D ; Mennucci, BenedettaJournal of chemical theory and computation, 2009-07, Vol.5 (7), p.1838-1848 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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8 |
Material Type: Artigo
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Excited states in large molecular systems through polarizable embeddingList, Nanna Holmgaard ; Olsen, Jógvan Magnus Haugaard ; Kongsted, JacobPhysical chemistry chemical physics : PCCP, 2016-07, Vol.18 (3), p.2234-225 [Periódico revisado por pares]England: Royal Society of Chemistry (RSC)Texto completo disponível |
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9 |
Material Type: Artigo
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Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding ModelJørgensen, Frederik Kamper ; Reinholdt, Peter ; Hedegård, Erik Donovan ; Kongsted, JacobJournal of chemical theory and computation, 2022-12, Vol.18 (12), p.7384-7393 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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10 |
Material Type: Artigo
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Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM MethodSteindal, Arnfinn Hykkerud ; Ruud, Kenneth ; Frediani, Luca ; Aidas, Kęstutis ; Kongsted, JacobThe journal of physical chemistry. B, 2011-03, Vol.115 (12), p.3027-3037 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |