Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
Material Type: Tese de Doutorado
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Estudo de ligações de hidrogênio via métodos de química quântica e via teoria do funcional da densidadeRissi, Eduardo AugustoBiblioteca Digital de Teses e Dissertações da USP; Universidade de São Paulo; Instituto de Física 2004-05-31Acesso online. A biblioteca também possui exemplares impressos. |
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2 |
Material Type: Artigo
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Curvature and Frontier Orbital Energies in Density Functional TheoryStein, Tamar ; Autschbach, Jochen ; Govind, Niranjan ; Kronik, Leeor ; Baer, RoiJournal of Physical Chemistry Letters, 3(24):3740-3744, 2012-12, Vol.3 (24), p.3740-3744 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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3 |
Material Type: Artigo
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Method for Accurately Predicting Solvation StructureDuignan, Timothy T ; Mundy, Christopher J ; Schenter, Gregory K ; Zhao, X. SJournal of Chemcial Theory and Computation, 2020-08, Vol.16 (8), p.5401-5409 [Periódico revisado por pares]Washington: American Chemical SocietyTexto completo disponível |
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4 |
Material Type: Artigo
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Adsorption studies of air pollutants on α-SbP with density functional theoryLi, Dong ; Li, Xiaolei ; Wang, Junkai ; Wang, Tengfe ; Wen, YankeTheoretical chemistry accounts, 2023-11, Vol.142 (11), Article 112 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |
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5 |
Material Type: Artigo
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A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducerEissa, Ibrahim H. ; G.Yousef, Reda ; Elkady, Hazem ; Elkaeed, Eslam B. ; Alsfouk, Aisha A. ; Husein, Dalal Z. ; Ibrahim, Ibrahim M. ; Asmaey, Mostafa A. ; Metwaly, Ahmed M.Theoretical chemistry accounts, 2024, Vol.143 (1), Article 1 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |
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6 |
Material Type: Artigo
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Redox‐active ligands as a challenge for electronic structure methodsRastetter, Ursula ; Jacobi von Wangelin, Axel ; Herrmann, CarmenJournal of computational chemistry, 2023-01, Vol.44 (3), p.468-479 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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7 |
Material Type: Artigo
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The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solutionSaha, Ranajit ; Pirillo, Jenny ; Ide, Yuki ; Inokuma, Yasuhide ; Hijikata, YuhTheoretical chemistry accounts, 2023-05, Vol.142 (5), Article 50 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |
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8 |
Material Type: Artigo
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Viologens-based redox mediators with tunable HOMO–LUMO energy gap for highly effective hydrogen peroxide electrosynthesisGao, Yang ; Xu, Xiaohui ; Niu, Yue ; Hu, Xinran ; Li, Zeyu ; Yang, Longkun ; Zhi, Linjie ; Wang, BinNano research, 2023-12, Vol.16 (12), p.12936-12941 [Periódico revisado por pares]Beijing: Tsinghua University PressTexto completo disponível |
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9 |
Material Type: Artigo
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Spectroscopic Characterization, DFT Calculation, and Docking Analysis for Understanding Molecular Interaction Mechanism of Propiconazole and DNAKaya, Kinaytürk NeslihanJournal of applied spectroscopy, 2024, Vol.90 (6), p.1334-1345 [Periódico revisado por pares]New York: Springer USTexto completo disponível |
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10 |
Material Type: Artigo
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A computational study of two promising tweezersSayaheen, Mohammad ; Otero, Nicolás ; Peña-Gallego, AngelesTheoretical chemistry accounts, 2023-10, Vol.142 (10), Article 107 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |