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1 |
Material Type: Artigo
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Selective Interactions between Free-Atom-like d‑States in Single-Atom Alloy Catalysts and Near-Frontier Molecular OrbitalsSpivey, Taylor D ; Holewinski, AdamJournal of the American Chemical Society, 2021-08, Vol.143 (31), p.11897-11902 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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2 |
Material Type: Livro
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Molecular OrbitalsA. Davison Michael James Steuart Dewar; Walter EnglandBerlin, Heidelberg Springer Berlin Heidelberg 1971Acesso online |
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3 |
Material Type: Artigo
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Different reaction mechanisms of SO4•− and •OH with organic compound interpreted at molecular orbital level in Co(II)/peroxymonosulfate catalytic activation systemZhang, Huixuan ; Xie, Chenghan ; Chen, Long ; Duan, Jun ; Li, Fan ; Liu, WenWater research (Oxford), 2023-02, Vol.229, p.119392, Article 119392 [Periódico revisado por pares]Elsevier LtdTexto completo disponível |
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4 |
Material Type: Artigo
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Libraries of Extremely Localized Molecular Orbitals. 1. Model Molecules Approximation and Molecular Orbitals TransferabilityMeyer, Benjamin ; Guillot, Benoît ; Ruiz-Lopez, Manuel F ; Genoni, AlessandroJournal of chemical theory and computation, 2016-03, Vol.12 (3), p.1052-1067 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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5 |
Material Type: Artigo
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Pyrene Molecular Orbital Shuffle—Controlling Excited State and Redox Properties by Changing the Nature of the Frontier OrbitalsMerz, Julia ; Fink, Julian ; Friedrich, Alexandra ; Krummenacher, Ivo ; Al Mamari, Hamad H. ; Lorenzen, Sabine ; Haehnel, Martin ; Eichhorn, Antonius ; Moos, Michael ; Holzapfel, Marco ; Braunschweig, Holger ; Lambert, Christoph ; Steffen, Andreas ; Ji, Lei ; Marder, Todd B.Chemistry : a European journal, 2017-09, Vol.23 (53), p.13164-13180 [Periódico revisado por pares]Germany: Wiley Subscription Services, IncTexto completo disponível |
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6 |
Material Type: Artigo
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Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitalsUemura, Kazuma ; Saitow, Masaaki ; Ishimaru, Takaki ; Yanai, TakeshiThe Journal of chemical physics, 2023-04, Vol.158 (15) [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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7 |
Material Type: Artigo
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The Nature of Nonclassical Carbonyl Ligands Explained by Kohn–Sham Molecular Orbital TheoryLubbe, Stephanie C. C. ; Vermeeren, Pascal ; Fonseca Guerra, Célia ; Bickelhaupt, F. MatthiasChemistry : a European journal, 2020-12, Vol.26 (67), p.15690-15699 [Periódico revisado por pares]Germany: John Wiley and Sons IncTexto completo disponível |
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8 |
Material Type: Artigo
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Constructing Charge‐Transfer Excited States Based on Frontier Molecular Orbital Engineering: Narrowband Green Electroluminescence with High Color Purity and EfficiencyXu, Yincai ; Li, Chenglong ; Li, Zhiqiang ; Wang, Qingyang ; Cai, Xinliang ; Wei, Jinbei ; Wang, YueAngewandte Chemie International Edition, 2020-09, Vol.59 (40), p.17442-17446 [Periódico revisado por pares]Germany: Wiley Subscription Services, IncTexto completo disponível |
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9 |
Material Type: Artigo
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s‑Indacene Revisited: Modular Synthesis and Modulation of Structures and Molecular Orbitals of Hexaaryl DerivativesJhang, Shun-Jie ; Pandidurai, Jayabalan ; Chu, Ching-Piao ; Miyoshi, Hirokazu ; Takahara, Yuta ; Miki, Masahito ; Sotome, Hikaru ; Miyasaka, Hiroshi ; Chatterjee, Shreyam ; Ozawa, Rumi ; Ie, Yutaka ; Hisaki, Ichiro ; Tsai, Chia-Lin ; Cheng, Yen-Ju ; Tobe, YoshitoJournal of the American Chemical Society, 2023-03, Vol.145 (8), p.4716-4729 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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10 |
Material Type: Artigo
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Circularly Polarized Luminescence Designed from Molecular Orbitals: A Figure-Eight-Shaped [5]Helicene Dimer with D 2 SymmetryKubo, Hiromu ; Shimizu, Daiki ; Hirose, Takashi ; Matsuda, KenjiOrganic letters, 2020-12, Vol.22 (23), p.9276-9281 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |