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Material Type: Artigo
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Redox Isomerism in the S3 State of the Oxygen‐Evolving Complex Resolved by Coupled Cluster TheoryDrosou, Maria ; Pantazis, Dimitrios A.Chemistry : a European journal, 2021-09, Vol.27 (50), p.12815-12825 [Periódico revisado por pares]Weinheim: Wiley Subscription Services, IncTexto completo disponível |
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Material Type: Artigo
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Theory and applications of atomic and ionic polarizabilitiesMitroy, J ; Safronova, M S ; Clark, Charles WJournal of physics. B, Atomic, molecular, and optical physics, 2010-10, Vol.43 (20), p.202001 [Periódico revisado por pares]Bristol: IOP PublishingTexto completo disponível |
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Material Type: Artigo
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Symmetry broken and restored coupled-cluster theory: I. Rotational symmetry and angular momentumDuguet, TJournal of physics. G, Nuclear and particle physics, 2015-02, Vol.42 (2), p.25107 [Periódico revisado por pares]IOP PublishingTexto 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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Atmospheric Significance of Water Clusters and Ozone–Water ComplexesAnglada, Josep M ; Hoffman, Gerald J ; Slipchenko, Lyudmila V ; M.Costa, Marilia ; Ruiz-López, Manuel F ; Francisco, Joseph SThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (40), p.10381-10396 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Pnicogen-Bonded Cyclic Trimers (PH2X)3 with X = F, Cl, OH, NC, CN, CH3, H, and BH2Alkorta, Ibon ; Elguero, José ; Del Bene, Janet EThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (23), p.4981-4987 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Exploring (NH2F)2, H2FP:NFH2, and (PH2F)2 Potential Surfaces: Hydrogen Bonds or Pnicogen Bonds?Alkorta, Ibon ; Sánchez-Sanz, Goar ; Elguero, José ; Del Bene, Janet EThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-01, Vol.117 (1), p.183-191 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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CO Dimer: New Potential Energy Surface and Rovibrational CalculationsDawes, Richard ; Wang, Xiao-Gang ; Carrington, TuckerThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (32), p.7612-7630 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Theoretical and Kinetic Study of the Reactions of Ketones with HO2 Radicals. Part I: Abstraction Reaction ChannelsMENDES, Jorge ; ZHOU, Chong-Wen ; CURRAN, Henry JThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (22), p.4515-4525 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Characterizing Complexes with Pnicogen Bonds Involving sp2 Hybridized Phosphorus Atoms: (H2CPX)2 with X = F, Cl, OH, CN, NC, CCH, H, CH3, and BH2Del Bene, Janet E ; Alkorta, Ibon ; Elguero, JoséThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (31), p.6893-6903 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |