Zoila Barandiarán

Papers authored by Zoila Barandiarán

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2009 Goar Sánchez-Sanz, Goar Sánchez Sanz, Luis Seijo, Zoila Barandiarán

Spin-forbidden and spin-enabled 4f14→4f135d1 transitions of Yb2+-doped CsCaBr3

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2008 Jose Gracia, Luis Seijo, Zoila Barandiarán

, Daniel Curulla, Hans Niemansverdriet, Wouter van Gennip

Ab initio calculations on the local structure and the 4f–5d absorption and emission spectra of -doped YAG

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Ben Swerts, Liviu F. Chibotaru

, Roland Lindh

, Luis Seijo, Zoila Barandiaran

, Sergiu Clima, Kristin Pierloot, Marc F. A. Hendrickx

Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: implementation and applications

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2007 Fernando Ruipérez, Zoila Barandiarán

, Luis Seijo

Detailed interpretation of the 5f-6d absorption spectrum of U3+ in Cs2NaYCl6 and high pressure effects based on an ab initio simulation

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Belén Ordejón, Valérie Vallet, Jean-Pierre Flament, Luis Seijo, Zoila Barandiarán

The luminescence spectrum of in 2GeF6 crystals—A quantum chemical study

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José Luis Pascual, Zoila Barandiarán

, Luis Seijo

Relation between high-pressure spectroscopy andfn−1d1excited-state geometry: A comparison between theoretical and experimental results inSrF2:Sm2+

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Luis Seijo, Zoila Barandiaran

, José M. Soler

Order-N and embedded-cluster first-principles DFT calculations using SIESTA/Mosaico

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Belén Ordejón, Luis Seijo, Zoila Barandiarán

Geometry and electronic structure of impurity-trapped excitons in Cs2GeF6:U4+ crystals. The 5f17s1 manifold

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Fernando Ruiperez, Bjorn O. Roos, Zoila Barandiaran

, Luis Seijo

The 5f(3) manifold of the free-ion U3+ : Ab initio calculations

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2006 José Luis Pascual, Jöel Schamps, Zoila Barandiarán

, Luis Seijo

Large anomalies due to insufficiency of Madelung embedding inab initiocalculations of4f−5dand4f−6sexcitations of lanthanides in ionic crystals: TheBaF2:Ce3+crystal

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Belén Ordejón, Miroslaw Karbowiak, Luis Seijo, Zoila Barandiarán

The 5f2--5f16d1 absorption spectrum of Cs2GeF6:U4+ crystals: a quantum chemical and experimental study

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José Luis Pascual, Zoila Barandiarán

, Luis Seijo

Theoretical study of the effects of F to Cl chemical substitution on the electronic structure and the luminescence properties of Cs2GeF6:Os4+ and Cs2ZrCl6:Os4+ materials

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Zoila Barandiarán

, Luis Seijo

On the Bond Length Change upon 4f 1 → 5d 1 Excitations in Eightfold Coordination: CaF2:Ce3+ Cubic Defects

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2005 Belén Ordejón, Luis Seijo, Zoila Barandiarán

5f--5f transitions of U4+ ions in high-field, octahedral fluoride coordination: the Cs2GeF6:U4+ crystal

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Fernando Ruipérez, Luis Seijo, Zoila Barandiarán

Prediction of pressure-induced redshift of f1→d(t2g)1 excitations in Cs2NaYCl6:Ce3+ and its connection with bond-length shortening

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Zoila Barandiarán

, Norman M. Edelstein, Belén Ordejón, Fernando Ruipérez, Luis Seijo

Bond lengths of and states of hexahalides

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2004 Luis Seijo, Zoila Barandiaran

Parallel, linear-scaling building-block and embedding method based on localized orbitals and orbital-specific basis sets

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Z. Barandiaran

, B. Ordejon, L. Seijo, F. Ruiperez, N. M. Edelstein

Bond lengths of 4F(1) and 5D(1) states of Ce3+ hexahailides

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2003 Zoila Barandiarán

, Luis Seijo

Quantum chemical analysis of the bond lengths in fn and fn-1d1 states of Ce3+, Pr3+, Pa4+, and U4+ defects in chloride hosts

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Luis Seijo, Zoila Barandiarán

Ab initio theoretical studies on U3+ and on the structure and spectroscopy of U3+ substitutional defects in Cs2NaYCl6, 5f 26d1 manifold

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Papers authored by Zoila Barandiarán