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1 |
Material Type: Artigo
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Electric field gradients in cuprates: Does LDA+U give the correct charge distribution?Blaha, P. ; Schwarz, K. ; Novák, P.International journal of quantum chemistry, 2005, Vol.101 (5), p.550-556 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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Material Type: Artigo
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Interaction of water and methanol with a zeolite at high coveragesNusterer, E. ; Blöchl, P.E. ; Schwarz, K.Chemical physics letters, 1996-05, Vol.253 (5), p.448-455 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
3 |
Material Type: Artigo
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The nature of the hydrogen bond in the LaNiSnH2 and NdNiSnH hydridesSpataru, T ; Palade, P ; Principi, G ; Blaha, P ; Schwarz, K ; Kuncser, V ; Lo Russo, S ; Dal Toé, S ; Yartys, V AThe Journal of chemical physics, 2005-03, Vol.122 (12), p.124703-124703 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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Ab initio molecular dynamics calculations to study catalysisSchwarz, K. ; Nusterer, E. ; Margl, P. ; Blöchl, P. E.International journal of quantum chemistry, 1997, Vol.61 (3), p.369-380 [Periódico revisado por pares]New York: John Wiley & Sons, IncTexto completo disponível |
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Material Type: Artigo
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On the existence of non-nuclear maxima in simple metalsMadsen, Georg K. H. ; Blaha, Peter ; Schwarz, KarlheinzThe Journal of chemical physics, 2002-11, Vol.117 (17), p.8030-8035 [Periódico revisado por pares]Texto completo disponível |
6 |
Material Type: Artigo
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Finite-temperature characterization of ferrocene from first-principles molecular dynamics simulationsMargl, Peter ; Schwarz, Karlheinz ; Blöchl, Peter E.The Journal of chemical physics, 1994-06, Vol.100 (11), p.8194-8203 [Periódico revisado por pares]Texto completo disponível |
7 |
Material Type: Artigo
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Dynamics of berylloceneMargl, Peter ; Schwarz, Karlheinz ; Blöchl, Peter E.The Journal of chemical physics, 1995-07, Vol.103 (2), p.683-690 [Periódico revisado por pares]Texto completo disponível |
8 |
Material Type: Artigo
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Evidence for Electron Density Features That Accompany the Noble Gases SolidificationBoese, Roland ; Bläser, Dieter ; Heinemann, Oliver ; Abramov, Yuri ; Tsirelson, Vladimir ; Blaha, Peter ; Schwarz, KarlheinzThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-08, Vol.103 (31), p.6209-6213 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
9 |
Material Type: Artigo
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Instability of stable negative ions in the Xα method or other local density functional schemesSchwarz, KarlheinzChemical physics letters, 1978-01, Vol.57 (4), p.605-607 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
10 |
Material Type: Artigo
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APS and XPS spectra of vanadium carbide: correlation with an APW band structure calculationSchwarz, K. ; Neckel, A. ; Bradshaw, A.M.Chemical physics letters, 1976-01, Vol.41 (2), p.311-314 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |