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11 |
Material Type: Artigo
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Antiferromagnetic semiconductor in porous boron nitride (B6N6) sheet: First-principles investigationAbdullahi, Yusuf ZuntuComputational and theoretical chemistry, 2021-03, Vol.1197, p.113155, Article 113155 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
12 |
Material Type: Artigo
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First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atomAbdullahi, Yusuf Zuntu ; Yoon, Tiem Leong ; Halim, Mohd Mahadi ; Hashim, Md. Roslan ; Lim, Thong LengSurface science, 2018-01, Vol.667, p.112-120 [Periódico revisado por pares]Amsterdam: Elsevier B.VTexto completo disponível |
13 |
Material Type: Artigo
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Effect of Isovalent Doping on Hydrogen Passivated Vacancy-oxygen Defect Complexes in Silicon: Insights from Density Functional TheoryAbdurrazaq, Abdulgaffar ; Raji, Abdulrafiu T. ; Meyer, Walter E.SILICON, 2021-06, Vol.13 (6), p.1969-1977 [Periódico revisado por pares]Dordrecht: Springer NetherlandsTexto completo disponível |
14 |
Material Type: Artigo
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Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gapsAbedi, Saeid ; Tarighi Ahmadpour, Mahdi ; Baninajarian, Samira ; Kahnouji, Hamideh ; Hashemifar, S. Javad ; Han, Zhong-Kang ; Levchenko, Sergey V.The Journal of chemical physics, 2023-05, Vol.158 (18) [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
15 |
Material Type: Artigo
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A study of 2H and 1T phases of Janus monolayers and their van der Waals heterostructure with black phosphorene for optoelectronic and thermoelectric applicationsAbid, Aqsa ; Haneef, Muhammad ; Ali, Sajjad ; Dahshan, A.Journal of solid state chemistry, 2022-07, Vol.311, p.123159, Article 123159 [Periódico revisado por pares]Elsevier IncTexto completo disponível |
16 |
Material Type: Artigo
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Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalystAbidin, Azim Fitri Zainul ; Hamada, IkutaroSurface science, 2022-10, Vol.724, p.122144, Article 122144 [Periódico revisado por pares]Texto completo disponível |
17 |
Material Type: Artigo
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Modeling solvation effects on absorption and fluorescence spectra of indole in aqueous solutionAbou-Hatab, Salsabil ; Carnevale, Vincenzo ; Matsika, SpiridoulaThe Journal of chemical physics, 2021-02, Vol.154 (6), p.064104-064104 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
18 |
Material Type: Artigo
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A new antimony carbide monolayer: An indirect semiconductor with a tunable band gapAbutalib, M.M.Chemical physics letters, 2018-09, Vol.708, p.188-193 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
19 |
Material Type: Artigo
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Importance of charge self-consistency in first-principles description of strongly correlated systemsAcharya, Swagata ; Pashov, Dimitar ; Rudenko, Alexander N. ; Rösner, Malte ; van Schilfgaarde, Mark ; Katsnelson, Mikhail I.npj computational materials, 2021-12, Vol.7 (1), p.1-8, Article 208 [Periódico revisado por pares]London: Nature Publishing GroupTexto completo disponível |
20 |
Material Type: Artigo
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Reactivity of Intermetallic Compounds: A Solid State Approach to Direct Reactions of SiliconAcker, Jörg ; Bohmhammel, KlausThe journal of physical chemistry. B, 2002-05, Vol.106 (19), p.5105-5117 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |