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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On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicatesDemichelis, Raffaella ; Civalleri, Bartolomeo ; Ferrabone, Matteo ; Dovesi, RobertoInternational journal of quantum chemistry, 2010-02, Vol.110 (2), p.406-415 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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2 |
Material Type: Artigo
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Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenonLobayan, Rosana M. ; Bochicchio, Roberto C. ; Pérez del Valle, CarlosInternational journal of quantum chemistry, 2016-12, Vol.116 (24), p.1851-1861 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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3 |
Material Type: Artigo
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Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case studyDemichelis, Raffaella ; Civalleri, Bartolomeo ; D'Arco, Philippe ; Dovesi, RobertoInternational journal of quantum chemistry, 2010-10, Vol.110 (12), p.2260-2273 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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4 |
Material Type: Artigo
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Periodic approach to the electronic structure and magnetic coupling in KCuF3, K2CuF4, and Sr2CuO2Cl2 low-dimensional magnetic systemsMoreira, Ibério de Pinho Ribeiro ; Dovesi, RobertoInternational journal of quantum chemistry, 2004, Vol.99 (5), p.805-823 [Periódico revisado por pares]New York: John Wiley & Sons, IncTexto completo disponível |
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5 |
Material Type: Artigo
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Beyond Wigner's theorems: The role of symmetry equivalences in quantum systemsZicovich-Wilson, Claudio M. ; Erba, AlessandroInternational journal of quantum chemistry, 2012-11, Vol.112 (21), p.3543-3551 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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6 |
Material Type: Artigo
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List of participantsInternational journal of quantum chemistry, 2010-10, Vol.110 (12), p.2102-2116 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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7 |
Material Type: Artigo
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Three computational mise-en-scènes of red- and blue-shifted hydrogen bonding motifs: Concept of negative intramolecular coupling-What else?Kryachko, Eugene S.International journal of quantum chemistry, 2010-01, Vol.110 (1), p.104-119 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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8 |
Material Type: Artigo
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Electronic structure of materials under pressureChristensen, N. E. ; Novikov, D. L.International journal of quantum chemistry, 2000, Vol.77 (5), p.880-894 [Periódico revisado por pares]New York: John Wiley & Sons, IncTexto completo disponível |