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Material Type: Artigo
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Emerging polymorphism in nanostructured TiO2: Quantum chemical comparison of anatase, rutile, and brookite clustersGałyńska, Marta ; Persson, PetterInternational journal of quantum chemistry, 2013-12, Vol.113 (24), p.2611-2620 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositionsBoström, Jonas ; Veryazov, Valera ; Aquilante, Francesco ; Bondo Pedersen, Thomas ; Lindh, RolandInternational journal of quantum chemistry, 2014-03, Vol.114 (5), p.321-327 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approachLi, Xichen ; Sproviero, Eduardo M. ; Ryde, Ulf ; Batista, Victor S. ; Chen, GuangjuInternational journal of quantum chemistry, 2013-02, Vol.113 (4), p.474-478 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |