Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
Material Type: Artigo
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Investigation of stable germane structures under high-pressureZhang, Huadi ; Jin, Xilian ; Lv, Yunzhou ; Zhuang, Quan ; Lv, Qianqian ; Liu, Yunxian ; Bao, Kuo ; Li, Da ; Liu, Bingbing ; Cui, TianPhysical chemistry chemical physics : PCCP, 2015-01, Vol.17 (41), p.2763-27635 [Periódico revisado por pares]EnglandTexto completo disponível |
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2 |
Material Type: Artigo
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Nitrogen electrochemically reduced to ammonia with hematite: density-functional insightsNguyen, Manh-Thuong ; Seriani, Nicola ; Gebauer, RalphPhysical chemistry chemical physics : PCCP, 2015-06, Vol.17 (22), p.14317-14322 [Periódico revisado por pares]EnglandTexto completo disponível |
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3 |
Material Type: Artigo
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An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space gridZuzovski, Michael ; Boag, Amir ; Natan, AmirPhysical chemistry chemical physics : PCCP, 2015-01, Vol.17 (47), p.3155-31557 [Periódico revisado por pares]EnglandTexto completo disponível |
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4 |
Material Type: Artigo
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Study of structures and thermodynamics of CuNi nanoalloys using a new DFT-fitted atomistic potentialPanizon, Emanuele ; Olmos-Asar, Jimena A ; Peressi, Maria ; Ferrando, RiccardoPhysical chemistry chemical physics : PCCP, 2015-01, Vol.17 (42), p.2868-2875 [Periódico revisado por pares]EnglandTexto completo disponível |
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5 |
Material Type: Artigo
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A hybrid method using the widely-used WIEN2k and VASP codes to calculate the complete set of XAS/EELS edges in a hundred-atoms systemDonval, Gaël ; Moreau, Philippe ; Danet, Julien ; Larbi, Séverine Jouanneau-Si ; Bayle-Guillemaud, Pascale ; Boucher, FlorentPhysical chemistry chemical physics : PCCP, 2017, Vol.19 (2), p.132-1327 [Periódico revisado por pares]England: Royal Society of ChemistryTexto completo disponível |
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6 |
Material Type: Artigo
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A novel crystalline SiCO compoundMarqués, Miriam ; Morales-García, Angel ; Menéndez, José Manuel ; Baonza, Valentín G ; Recio, José ManuelPhysical chemistry chemical physics : PCCP, 2015-10, Vol.17 (38), p.2555-256 [Periódico revisado por pares]EnglandTexto completo disponível |