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31

Ground state properties of fluorine from DFT-hybrid functional


Journal articles31 documents

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  • Majdouline Laanaiya, A. Bouibes, Ali Zaoui. Ground state properties of fluorine from DFT-hybrid functional. Vacuum, 2021, 187, ⟨10.1016/j.vacuum.2021.110118⟩. ⟨hal-03256545⟩
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  • A. Bouibes, Ali Zaoui. High-pressure phase transitions of forsterite from first-principles. Journal of Physics and Chemistry of Solids, 2020, 136, pp.109161. ⟨10.1016/j.jpcs.2019.109161⟩. ⟨hal-03256477⟩
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  • Majdouline Laanaiya, A. Bouibes, Ali Zaoui. Understanding why Alite is responsible of the main mechanical characteristics in Portland cement. Cement and Concrete Research, Elsevier, 2019, 126, pp.105916. ⟨10.1016/j.cemconres.2019.105916⟩. ⟨hal-03254321⟩
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  • Wei Li, Mika Fukunishi, Benjamin Morgan, Olaf Borkiewicz, Valérie Pralong, et al.. The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries. Inorganic Chemistry Frontiers, Royal Society of Chemistry, 2018, 5 (5), pp.1100-1106. ⟨10.1039/C8QI00185E⟩. ⟨hal-02138412⟩
  • Juan-Ramón Jiménez, Akira Sugahara, Masashi Okubo, Atsuo Yamada, Lise-Marie Chamoreau, et al.. A [Fe III (Tp)(CN) 3 ] − scorpionate-based complex as a building block for designing ion storage hosts (Tp: hydrotrispyrazolylborate). Chemical Communications, Royal Society of Chemistry, 2018, 54 (41), pp.5189-5192. ⟨10.1039/C8CC01374H⟩. ⟨hal-01822806⟩
  • A. Bouibes, Ali Zaoui, W. Luo, R. Ahuja. Promising optical characteristics of zinc peroxide from first-principles investigation. Solid State Communications, 2018, 263, pp.106--124. ⟨hal-03254183⟩
  • Carlos Bistafa, Yukichi Kitamura, Marilia Martins-Costa, Masataka Nagaoka, Manuel Ruiz-Lopez. Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (6), pp.3262-3271. ⟨10.1021/acs.jctc.8b00271⟩. ⟨hal-02267748⟩
  • Kyle Reeves, Jiwei Ma, Mika Fukunishi, Mathieu Salanne, Shinichi Komaba, et al.. Insights into Li+ , Na+ , and K+ Intercalation in Lepidocrocite-Type Layered TiO 2 Structures. ACS Applied Energy Materials, ACS, 2018, 1 (5), pp.2078 - 2086. ⟨10.1021/acsaem.8b00170⟩. ⟨hal-01920966⟩
  • David Trafimow, Valentin Amrhein, Corson Areshenkoff, Carlos Barrera-Causil, Eric Beh, et al.. Manipulating the Alpha Level Cannot Cure Significance Testing. Frontiers in Psychology, Frontiers, 2018, 9, ⟨10.3389/fpsyg.2018.00699⟩. ⟨hal-01957088⟩
  • Noha Sabi, Siham Doubaji, Kasuki Hashimoto, Shinichi Komaba, Khalil Amine, et al.. Layered P2-Na2/3Co1/2Ti1/2O2 as a high-performance cathode material for sodium-ion batteries. Journal of Power Sources, Elsevier, 2017, 342, pp.998-1005. ⟨10.1016/j.jpowsour.2017.01.025⟩. ⟨hal-01490456⟩
  • Wei Li, Mika Fukunishi, Benjamin. J. Morgan, Olaf J. Borkiewicz, Karena W. Chapman, et al.. A Reversible Phase Transition for Sodium Insertion in Anatase TiO 2. Chemistry of Materials, American Chemical Society, 2017, ⟨10.1021/acs.chemmater.7b00098⟩. ⟨hal-01472355⟩
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  • Jérôme Long, Daisuke Asakura, Masashi Okubo, Atsuo Yamada, Yannick Guari, et al.. Electrochemical Li-Ion Intercalation in Octacyanotungstate-Bridged Coordination Polymer with Evidence of Three Magnetic Regimes. Inorganic Chemistry, American Chemical Society, 2016, 55, pp.7637. ⟨10.1021/acs.inorgchem.6b01086⟩. ⟨hal-01358366⟩
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  • Duck Young Kim, S. Lebègue, C. Moysés Araújo, Brice Arnaud, M. Alouani, et al.. Structurally induced insulator-metal transition in solid oxygen: A quasiparticle investigation. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2008, 77, pp.92104. ⟨10.1103/PHYSREVB.77.092104⟩. ⟨hal-00725116⟩
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