Eva
Fernández Sánchez
Eva Fernández Sánchez-rekin lankidetzan egindako argitalpenak (12)
2011
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First principles study of CO adsorption-CO2 desorption mechanisms on oxidized doped-gold cationic clusters MAun O m+ (M = Ti, Fe; N = 1,4-7; M = 1-2)
International Journal of Quantum Chemistry, Vol. 111, Núm. 2, pp. 510-519
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Study of the structural and electronic properties of [Ti@Si 16]n, [Sc@Si16K] n, and [V@Si 16F] n (n ≤ 9) aggregates from first principles
Journal of Physical Chemistry C, Vol. 115, Núm. 2, pp. 335-350
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Theoretical study of the structural and electronic properties of aggregates, wires, and bulk phases formed from M@Si16 superatoms (M = Sc-, Ti, V+)
International Journal of Quantum Chemistry, Vol. 111, Núm. 2, pp. 444-462
2010
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Trends in the formation of aggregates and crystals from M@Si16 clusters: A study from first principle calculations
Journal of Mathematical Chemistry, Vol. 48, Núm. 1, pp. 109-117
2009
2008
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Theoretical study of oxygen adsorption on pure Aun-1+ and doped MAun+ cationic gold clusters for M = Ti, Fe and n = 3-7
Journal of Physical Chemistry A, Vol. 112, Núm. 29, pp. 6678-6689
2007
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Structure and relative stability of Sin, Sin-, and doped SinM clusters (M =Sc-, Ti, V+) in the range n=14-18
Journal of Computational Methods in Sciences and Engineering, Vol. 7, Núm. 3-4, pp. 241-256
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Theoretical study of isoelectronic Sin M clusters (M= Sc-, Ti, V+; N=14-18)
Physical Review B - Condensed Matter and Materials Physics, Vol. 75, Núm. 20
2006
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Density functional studies of noble metal clusters. Adsorption of o2 and co on gold and silver clusters
Progress in Theoretical Chemistry and Physics (Springer Nature), pp. 407-432
2005
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Density functional study of the stability and magnetic behaviour of Au nTM+ clusters (TM = Au, Sc, Ti, V, Cr, Mn, Fe; 1 ≤ n ≤ 9)
Physica Status Solidi (B) Basic Research, Vol. 242, Núm. 4, pp. 819-821
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Theoretical study of structural, electronic, and magnetic properties of Aun M+ clusters (M=Sc, Ti, V, Cr, Mn, Fe, Au; N≤9)
Physical Review B - Condensed Matter and Materials Physics, Vol. 71, Núm. 15
2004
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Trends in the bonding of the first-row transition metal compounds: V(001) surface, TM-oxide and nitride molecules, and AunTi(2≤n≤7) clusters
International Journal of Quantum Chemistry, Vol. 99, Núm. 1, pp. 39-46