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1 |
Material Type: Artigo
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Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding InteractionsWalker, Martin ; Harvey, Andrew J. A ; Sen, Ananya ; Dessent, Caroline E. HThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (47), p.12590-12600 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Livro
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Optical Polarization of MoleculesMarcis Ferber, Ruvin Auzinsh Marcis Auzinsh; Rubin Ferber; Ruvin FerberCambridge Cambridge University Press 1995Acesso online. A biblioteca também possui exemplares impressos. |
3 |
Material Type: Artigo
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Recent developments in the general atomic and molecular electronic structure systemBarca, Giuseppe M. J. ; Bertoni, Colleen ; Carrington, Laura ; Datta, Dipayan ; De Silva, Nuwan ; Deustua, J. Emiliano ; Fedorov, Dmitri G. ; Gour, Jeffrey R. ; Gunina, Anastasia O. ; Guidez, Emilie ; Harville, Taylor ; Irle, Stephan ; Ivanic, Joe ; Kowalski, Karol ; Leang, Sarom S. ; Li, Hui ; Li, Wei ; Lutz, Jesse J. ; Magoulas, Ilias ; Mato, Joani ; Mironov, Vladimir ; Nakata, Hiroya ; Pham, Buu Q. ; Piecuch, Piotr ; Poole, David ; Pruitt, Spencer R. ; Rendell, Alistair P. ; Roskop, Luke B. ; Ruedenberg, Klaus ; Sattasathuchana, Tosaporn ; Schmidt, Michael W. ; Shen, Jun ; Slipchenko, Lyudmila ; Sosonkina, Masha ; Sundriyal, Vaibhav ; Tiwari, Ananta ; Galvez Vallejo, Jorge L. ; Westheimer, Bryce ; Włoch, Marta ; Xu, Peng ; Zahariev, Federico ; Gordon, Mark S.The Journal of chemical physics, 2020-04, Vol.152 (15), p.154102-154102 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Livro
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Electronic, Atomic and Molecular Calculations : Applying the Generator Coordinate MethodMilan Trsic Alberico da Silva; Alberico Borges Ferreira da Silva; Alberico da Silva; Milan Silva, Alberico da TrsicBurlington Elsevier Science B.V. 2007Acesso online. A biblioteca também possui exemplares impressos. |
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Material Type: Livro
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The modern theory of molecular structureBernard Pullman 1919-New York Dover Publications 1962Localização: CQ - Conjunto das Químicas (541.22 P982m )(Acessar) |
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Material Type: Artigo
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Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-AnionsPluhařová, Eva ; Mason, Philip E ; Jungwirth, PavelThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (46), p.11766-11773 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Pnicogen Bonded Complexes of PO2X (X = F, Cl) with Nitrogen BasesAlkorta, Ibon ; Elguero, José ; Del Bene, Janet EThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (40), p.10497-10503 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Photoinduced Proton Coupled Electron Transfer in 2‑(2′-Hydroxyphenyl)-BenzothiazoleLuber, Sandra ; Adamczyk, Katrin ; Nibbering, Erik T. J ; Batista, Victor SThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (25), p.5269-5279 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Singlet and Triplet Excited States and Intersystem Crossing in Free-Base Porphyrin: TDDFT and DFT/MRCI StudyPerun, Serhiy ; Tatchen, Jörg ; Marian, Christel M.Chemphyschem, 2008-02, Vol.9 (2), p.282-292 [Periódico revisado por pares]Weinheim: WILEY-VCH VerlagTexto completo disponível |
10 |
Material Type: Artigo
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Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical GraphsGarcía-Revilla, M. ; Francisco, E. ; Popelier, Paul L. A. ; Martín Pendás, AngelChemphyschem, 2013-04, Vol.14 (6), p.1211-1218 [Periódico revisado por pares]Weinheim: WILEY-VCH VerlagTexto completo disponível |