Publications

Luminescent Materials. A Quantum Chemical Approach for Computer-Aided Discovery and Design.

Zoila Barandiarán, Jonas Joos, Luis Seijo,

Springer Nature, 2022.

DOI: 10.1007/978-3-030-94984-6

Hardcover ISBN: 9783030949839

eBook ISBN: 9783030949846

Elucidation of the electron transfer mechanism in Eu²⁺ and Sm³⁺ codoped CaF₂: A step towards better understanding of trapping and detrapping in luminescent materials.

Jonas J. Joos, David Van der Heggen, Lucia Amidani, Luis Seijo, and Zoila Barandiarán,

Phys. Rev. B, 104 (2021) L201108 . https://doi.org/10.1103/PhysRevB.104.L201108

Charge transfer from Eu²⁺ to trivalent lanthanide co-dopants: Systematic behavior across the series.

Jonas J. Joos, Ivo Neefjes, Luis Seijo, and Zoila Barandiarán,

J. Chem. Phys., 154 (2021) 064704. https://doi.org/10.1063/5.0037992

Broadband infrared LEDs based on europium-to-terbium charge transfer luminescence.

Jonas J. Joos, David Van der Heggen, Lisa I. D. J. Martin, Lucia Amidani, Philippe F. Smet, Zoila Barandiarán, and Luis Seijo,

Nat. Commun., 11 (2020) 3647. https://doi.org/10.1038/s41467-020-17469-x

Modern Quantum Chemistry with [Open]Molcas.

Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin Borin, Liviu Chibotaru, Irene Conti, Luca De Vico, Mikael Delcey, Ignacio Fernández Galván, Nicolas Ferré, Leon Freitag, Marco Garavelli, Xuejun Gong, Stefan Knecht, Ernst Larsson, Roland Lindh, Marcus Lundberg, Per-Ake Malmqvist, Artur Nenov, Jesper Norell, Michael Odelius, Massimo Olivucci, Thomas Pedersen, Laura Pedraza-González, Quan Phung, Kristine Pierloot, Markus Reiher, Igor Schapiro, Javier Segarra-Martí, Francesco Segatta, Luis Seijo, Saumik Sen, Dumitru-Claudiu Sergentu, Christopher Stein, Liviu Ungur, Morgane Vacher, Alessio Valentini, and Valera Veryazov,

J. Chem. Phys., 152 (2020) 214117-1-25. [DOI:/10.1063/5.0004835]

Mixed-Valence Lanthanide-Activated Phosphors: Invariance of the Intervalence Charge Transfer (IVCT) Absorption Onset Across the Series.

Ivo Neefjes, Jonas J. Joos, Zoila Barandiarán and Luis Seijo,

J. Phys. Chem. C, 124 (2020) 2619-2626. [DOI:/10.1021/acs.jpcc.9b11084] [Full paper]

Insights into the Complexity of the Excited States of Eu-doped Luminescent Materials.

Jonas J. Joos, Philippe F. Smet, Luis Seijo and Zoila Barandiarán,

Inorg. Chem. Front., 7 (2020) 871-888. [DOI:/10.1039/C9QI01455A]

Included in the 2019 Inorganic Chemistry Frontieres HOT Articles

Fine Tunning the Cr³⁺ R₁-Line by Controlling Pauli Antisymmetry Strength.

Luis Seijo, Sergey P. Feofilov, and Zoila Barandiarán,

J. Phys. Chem. Lett., 10 (2019) 3176-3180. [DOI:/10.1021/acs.jpclett.9b00858] [Full paper]

50 free e-prints until 25 May 2020 here: https://pubs.acs.org/articlesonrequest/AOR-cFTy7qAYzgGvKZGwhn

Direct Evidence of Intervalence Charge Transfer States of Eu-doped Luminescent Materials.

Jonas J. Joos, Luis Seijo, and Zoila Barandiarán,

J. Phys. Chem. Lett., 10 (2019) 1581-1586. [DOI:/10.1021/acs.jpclett.9b00342] [Full paper]

The Complexity of the CaF₂:Yb System: A Huge, Reversible, X-Ray Induced Valence Reduction.

C. MacKeen, F. Bridges, L. Seijo, Z. Barandiarán, M. Kozina, A. Mehta, M. F. Reid, and J.-P. R. Wells,

J. Phys. Chem. C, 121 (2017) 28435-28442. [DOI:10.1021/acs.jpcc.7b09161] [Full paper] [Supporting Information]

Color Control of Pr3+ Luminescence by Electron-Hole Recombination Energy Transfer in CaTiO₃ and CaZrO3.

Zoila Barandiarán, Marco Bettinelli, and Luis Seijo,

J. Phys. Chem. Lett., 8 (2017) 3095-3100. [DOI:/10.1021/acs.jpclett.7b01158] [Full paper] [Supporting Information]

Energy Level Structure and Multiple 4f¹²5d¹ Emission Bands for Tm²⁺ in Halide Perovskites: Theory and experiment.

Mathijs de Jong, Andries Meijerink, Luis Seijo, and Zoila Barandiarán,

J. Phys. Chem. C, 121 (2017) 10095-10101. [DOI:10.1021/acs.jpcc.7b01902]

X-ray Excitation Triggers Ytterbium Anomalous Emission in CaF₂:Yb but Not in SrF₂:Yb.

Rosa B. Hughes-Currie, Konstantin V. Ivanovskikh, Jon-Paul R. Wells, Michael F. Reid, Robert A. Gordon, Luis Seijo, and Zoila Barandiarán

J. Phys. Chem. Lett., 8 (2017) 1175-1178. [DOI:10.1021/acs.jpclett.7b00262]

Broadband anti-Stokes white emission of Sr₂CeO₄ nanocrystals induced by IR laser irradiation.

Wiesław Stręk, Robert Tomala, Lukasz Marciniak, Mikolaj Lukaszewicz, Bartlomiej Cichy, Mariusz Stefanski, Dariusz Hreniak, Andrzej Kedziorski, Marek Krosnicki and Luis Seijo

Phys. Chem. Chem. Phys, 18 (2016) 27921-27927. [DOI:10.1039/C6CP04904D]

New Insights in 4f¹²5d¹ Excited States of Tm²⁺ through Excited State Excitation Spectroscopy.

Mathijs de Jong, Daniel Biner, Karl Krämer, Zoila Barandiarán, Luis Seijo, and Andries Meijerink

J. Phys. Chem. Lett., 7 (2016) 2730-2734. [DOI:10.1021/acs.jpclett.6b00924]

Chapter 285 - Ab Initio Calculations on Excited States of Lanthanide Containing Materials.

Luis Seijo and Zoila Barandiarán

In Handbook on the Physics and Chemistry of Rare Earths, Vol. 50, 2016, pp. 65-89. [http://www.sciencedirect.com/...]

Red shifts of the yellow emission of YAG:Ce³⁺ due to tetragonal fields induced by cationic substitutions.

Luis Seijo and Zoila Barandiarán

RSC Adv., 6 (2016) 25741-25743. [DOI:10.1039/C6RA02611G] [Full paper]

Anomalous Red and Infrared Luminescence of Ce³⁺ ions in SrS:Ce Sintered Ceramics.

Dagmara Kulesza, Joanna Cybinska, Luis Seijo, Zoila Barandiarán, and Eugeniusz Zych

J. Phys. Chem. C, 119 (2015) 27649. [DOI:10.1021/acs.jpcc.5b06921]

Metal-to-metal charge transfer between dopant and host ions: Photoconductivity in Yb-doped CaF₂ and SrF₂ crystals.

Zoila Barandiarán and Luis Seijo

J. Chem. Phys, 143 (2015) 144702. [DOI:10.1063/1.4932388] [Full paper]

Configuration coordinate energy level diagrams of intervalence and metal-to-metal charge transfer states of dopant pairs in solids.

Zoila Barandiarán, Andries Meijerink, and Luis Seijo

Phys. Chem. Chem. Phys, 17 (2015) 19874-19884. [DOI:10.1039/C5CP02625C] [Full paper]

Resolving the ambiguity in the relation between Stokes shift and Huang-Rhys parameter.

Mathijs de Jong, Luis Seijo, Andries Meijerink, and Freddy Rabouw

Phys. Chem. Chem. Phys, 17 (2015) 16959-16969. [DOI:10.1039/C5CP02093J] [Full paper]

Structural relaxation effects on the lowest 4f-5d transitions of Ce³⁺ in garnets.

Quan Manh Phung, Zoila Barandiarán and Luis Seijo

Theoret. Chem. Acc., 134 (2015) 37. [DOI:10.1007/s00214-015-1639-1] [Full paper]

4f, 5d, 6s, and impurity-trapped exciton states of lanthanides in solids.

Zoila Barandiarán and Luis Seijo,

in Lanthanide and Actinide Computational Chemistry, edited by M. Dolg (John Wiley & Sons, 2015) pp. 217-240. [ISBN: 978-1-118-68831-1]

Intervalence Charge Transfer luminescence: Interplay between anomalous and 5d-4f emissions in Yb-doped fluorite-type crystals.

Zoila Barandiarán and Luis Seijo

J. Chem. Phys, 141 (2014) 234704. [http://dx.doi.org/10.1063/1.4902759] Full paper

Intervalence Charge Transfer luminescence: The anomalous luminescence of Cerium-doped Cs₂LiLuCl₆ elpasolite.

Luis Seijo and Zoila Barandiarán

J. Chem. Phys, 141 (2014) 214706. [http://dx.doi.org/10.1063/1.4902384] Full paper

Blue absorption and red emission of Bi²⁺ in solids: Strongly spin-orbit coupled 6p levels in low symmetry fields.

Luis Seijo and Zoila Barandiarán

Phys. Chem. Chem. Phys., 16 (2014) 17305-17314. [http://dx.doi.org/10.1039/C4CP01873G] Full paper

Structure and hindered vibration of Bi²⁺ in the red-orange phosphor SrB₄O₇:Bi.

Mathijs de Jong, Andries Meijerink, Zoila Barandiarán and Luis Seijo

J. Phys. Chem. C, 118 (2014) 17832-17939. [http://dx.doi.org/10.1021/jp503453y] Full paper

Is Bi²⁺ responsible for the red-orange emission of bismuth-doped SrB₄O₇?.

Mathijs de Jong, Andries Meijerink, Robert A. Gordon, Zoila Barandiarán and Luis Seijo

J. Phys. Chem. C, 118 (2014), 9696-9705. [http://dx.doi.org/10.1021/jp502996t] Full paper

Ab initio theoretical study on the 4f² and 4f5d electronic manifolds of cubic defects in CaF₂:Pr³⁺.

Marek Krosnicki, Andrzej Kedziorski, Luis Seijo and Zoila Barandiarán

J. Phys. Chem. A, 118 (2014), 358-368. [http://dx.doi.org/10.1021/jp410740u] Full paper

Large splittings of the 4f shell of Ce³⁺ in garnets.

Luis Seijo and Zoila Barandiarán

Phys. Chem. Chem. Phys., 16 (2014) 3830. [http://dx.doi.org/10.1039/C3CP53549E] Full paper

Ab initio theoretical study of the 4f⁸ and 4f⁷5d manifolds of Tb³⁺-doped BaF₂ cubic sites.

José Luis Pascual, Zoila Barandiarán and Luis Seijo

J. Lumin., 145 (2014) 808. [DOI:http://10.1016/j.jlumin.2013.08.066] Full paper

Host effects on the optically active 4f and 5d levels of Ce³⁺ in garnets.

Luis Seijo and Zoila Barandiarán

Phys. Chem. Chem. Phys., 15 (2013) 19221. [http://dx.doi.org/10.1039/C3CP53465K] Full paper

Effective Hamiltonian parameters for ab initio energy-level calculations of SrCl₂:Yb²⁺ and CsCaBr₃:Yb²⁺.

Alexander J. Salkeld, Michael F. Reid, Jon-Paul R. Wells, Goar Sánchez-Sanz, Luis Seijo, and Zoila Barandiarán

J. Phys.: Condens. Matter., 25 (2013) 415504. [DOI:10.1088/0953-8984/25/41/415504]

Radial correlation effects on interconfigurational excitations at the end of the lanthanide series. A restricted active space second order perturbation theory study of Yb²⁺ and SrCl₂:Yb²⁺.

Zoila Barandiarán and Luis Seijo

J. Chem. Phys., 138, 074102 (2013) [DOI:10.1063/1.4790166] Full paper Supplementary material

4f and 5d levels of Ce³⁺ in D₂ eightfold oxygen coordination.

Luis Seijo and Zoila Barandiarán

Opt. Mater., 35, 1932 (2013) [DOI:10.1021/jp305593h] Full paper

First-principles study on structural properties and 4f-5d transitions of locally charge-compensated Ce³⁺ in CaF₂.

Lixin Ning, Changbao Wu, Lanlan Li, Lihua Lin, Changkui Duan, Yongfan Zhang, and Luis Seijo

J. Phys. Chem. C, 116, 18419 (2012) [DOI:10.1021/jp305593h]

Antisite defects in Ce-doped YAG: First-principles study on structures and 4f-5d transitions.

Ana Belén Muñoz-García, Zoila Barandiarán, and Luis Seijo

J. Mater. Chem., 22, 19888 (2012) [DOI:10.1039/C2JM34479C] full paper

Ab initio theoretical study of luminescence properties of Pr³⁺-doped Lu₂O₃.

José Luis Pascual, Zoila Barandiarán and Luis Seijo

Theoret. Chem. Acc., 129, 545 (2011) [DOI:10.1007/s00214-011-0894-z] full paper

Ce and La Single and Double Substitutional Defects in Yttrium Aluminum Garnet: First-Principles Study.

Ana Belén Muñoz-García and Luis Seijo

J. Phys. Chem. A, 115, 815 (2011) [DOI:10.1021/jp108554j] full paper

Structural, electronic, and spectroscopic effects of Ga codoping in Ce-doped yttrium aluminum garnet: First-principles study.

Ana Belén Muñoz-García and Luis Seijo

Phys. Rev. B, 82, 184118 (2010) [DOI:10.1103/PhysRevB.82.184118] full paper

Electronic spectra of Yb²⁺-doped SrCl₂.

Goar Sánchez-Sanz, Luis Seijo, and Zoila Barandiarán

J. Chem. Phys., 133, 114506 (2010) [DOI:10.1063/1.3490088] full paper

Energy level shifts in two-step spin-orbit coupling ab initio calculations.

Goar Sánchez-Sanz, Zoila Barandiarán, and Luis Seijo

Chem. Phys. Lett., 498, 226 (2010) [DOI:10.1016/j.cplett.2010.08.051] full paper

Structural effects and 4f-5d transition shifts induced by La codoping in Ce-doped yttrium aluminum garnet: First-principles study.

Ana Belén Muñoz-García, José Luis Pascual, Zoila Barandiarán, and Luis Seijo

Phys. Rev. B, 82, 064114 (2010) [DOI:10.1103/PhysRevB.82.064114] full paper

Yb²⁺-doped SrCl₂: Electronic structure of impurity states and impurity-trapped excitons.

Goar Sánchez-Sanz, Luis Seijo, and Zoila Barandiarán

J. Chem. Phys., 133, 114509 (2010) [DOI:10.1063/1.3475562] full paper

Energy shift of the 4f¹³6s¹ excited states of Yb²⁺ from gas phase to the CsCaBr₃ solid.

Goar Sánchez-Sanz, Luis Seijo, and Zoila Barandiarán

Spectrosc. Lett., 43, 393 (2010) [DOI: 10.1080/00387010.2010.487006] full paper

5f-6d orbital hybridization of trivalent uranium in crystals of hexagonal symmetry: Effects on electronic energy levels and transition intensities.

W. Wang, G. K. Liu, M. G. Brik, L. Seijo, and D. Shi

Phys. Rev. B, 80, 155120 (2009) [DOI:10.1103/PhysRevB.80.155120] full paper

Energy gaps in the 4f¹³5d¹ manifold and multiple spontaneous emissions in Yb²⁺-doped CsCaBr₃.

Goar Sánchez-Sanz, Luis Seijo, and Zoila Barandiarán

J. Phys. Chem. A, 113, 12591 (2009) [DOI: 10.1021/jp904868b] full paper

Atomistic and electronic structure of antisite defects in yttrium aluminum garnet (YAG): Density-functional study.

Ana Belén Muñoz-García, Emilio Artacho, and Luis Seijo

Phys. Rev. B, 80, 014105 (2009) [DOI:10.1103/PhysRevB.80.014105] abstract full paper

Spin-forbidden and spin-enabled 4f¹⁴-4f¹³5d¹ transitions of Yb²⁺ in CsCaBr₃.

Goar Sánchez-Sanz, Luis Seijo, and Zoila Barandiarán

J. Chem. Phys., 131, 024505 (2009) [DOI:10.1063/1.3171567] full paper

Improved embedding ab initio model potentials for embedded cluster calculations.

José Luis Pascual, Noémi Barros, Zoila Barandiarán, and Luis Seijo

J. Phys. Chem. A, 113, 12454 (2009) [DOI:10.1021/jp9030199 ] full paper

First-principles study of the structure and the electronic structure of yttrium aluminum garnet Y₃Al₅O₁₂.

Ana Belén Muñoz-García, Eduardo Anglada, and Luis Seijo

Int. J. Quantum Chem., 109, 1991 (2009) [DOI:10.1002/qua.22030 ] full paper

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

Ben Swerts, Liviu F. Chibotaru, Roland Lindh, Luis Seijo, Zoila Barandiarán, Sergiu Clima, Kristin Pierloot, and Marc F.A. Hendrickx

J. Chem. Theory Comput., 4, 586 (2008) [DOI:10.1021/ct7003148] full paper

Ab initio calculations on the local structure and the 4f-5d absorption and emission spectra of Ce³⁺-doped YAG.

Jose Gracia, Luis Seijo, Zoila Barandiarán, Daniel Curulla, Hans Niemansverdriet, and Wouter van Gennip

J. Lumin., 128, 1248 (2008) [DOI:10.1016/j.jlumin.2007.12.027] abstract full paper

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

Fernando Ruipérez, Zoila Barandiarán, and Luis Seijo

J. Chem. Phys., 127, 144712 (2007) [DOI:10.1063/1.2794040] abstract full paper

Relation between high-pressure spectroscopy and f^n-1d¹ excited state geometry: A comparison between theoretical and experimental results in SrF₂:Sm²⁺

José Luis Pascual, Zoila Barandiarán, and Luis Seijo

Phys. Rev. B, 76, 104109 (2007) [DOI:10.1103/PhysRevB.76.104109] abstract full paper

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

Luis Seijo, Zoila Barandiarán, and José M. Soler

Theoret. Chem. Acc., 118, 541 (2007) [DOI:0.1007/s00214-007-0338-y] abstract full paper Special issue dedicated to the memory of Prof. S. Fraga

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

Belén Ordejón, Luis Seijo, and Zoila Barandiarán

J. Chem. Phys., 126, 194712 (2007) [DOI:10.1063/1.2736703] abstract full paper

The 5f¹6d¹--5f² luminescence spectrum of U⁴⁺ in Cs₂GeF₆ crystals. A quantum chemical study.

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

J. Lumin., 126, 779 (2007) [DOI:10.1016/j.jlumin.2006.11.015] abstract full paper

The 5f³ manifold of the free-ion U³⁺. Ab initio calculations.

Fernando Ruipérez, Björn O. Roos, Zoila Barandiarán, and Luis Seijo

Chem. Phys. Lett., 434, 1 (2007) [DOI:10.1016/j.cplett.2006.11.093] abstract full paper

Large anomalies due to insufficiency of Madelung embedding in ab initio calculations of 4f-5d and 4f-6s excitations of lanthanides in ionic crystals: The BaF₂:Ce³⁺ crystal

José Luis Pascual, Jöel Schamps, Zoila Barandiarán, and Luis Seijo

Phys. Rev. B, 74, 104105 (2006) [DOI:10.1103/PhysRevB.74.104105] abstract full paper

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

Belén Ordejón, Miroslaw Karbowiak, Luis Seijo, and Zoila Barandiarán

J. Chem. Phys., 125, 074511 (2006) [DOI:10.1063/1.2336427] abstract full paper

Geometry and electronic structure of M-DNA (M=Zn²⁺, Co²⁺ and Fe²⁺)

Simone S. Alexandre, Jose M. Soler, Luis Seijo, and Felix Zamora

Phys. Rev. B, 73, 205112 (2006) [DOI:10.1103/PhysRevB.73.205112] abstract full paper

On the bond length change upon 4f¹--5d¹ excitations in eightfold coordination: CaF₂:Ce³⁺ cubic defects

Zoila Barandiarán and Luis Seijo

Theoret. Chem. Acc., 116, 505 (2006) [DOI:10.1007/s00214-006-0087-3] abstract full paper Special issue dedicated to Prof. J.-P. Malrieu

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

José Luis Pascual, Zoila Barandiarán, and Luis Seijo

J. Chem. Phys., 124, 124315 (2006) [DOI:10.1063/1.2180772] abstract full paper

Quantum chemical study of 4f-5d transitions of trivalent lanthanide ions doped in the cubic elpasolite Cs₂NaYCl₆. Ce³⁺ to Tb³⁺

Fernando Ruipérez, Zoila Barandiarán, and Luis Seijo

J. Chem. Phys., 123, 244703 (2005) [DOI:10.1063/1.1.2137689 ] abstract full paper

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

Belén Ordejón, Luis Seijo, and Zoila Barandiarán

J. Chem. Phys., 123, 204502 (2005) [DOI:10.1063/1.2121567] abstract full paper

Prediction of pressure-induced red shift of f¹--d(t_2g)¹ excitations in Cs₂NaYCl₆:Ce³⁺ and its connection with bond length shortening

Fernando Ruipérez, Luis Seijo, and Zoila Barandiarán

J. Chem. Phys., 122, 234507 (2005) [DOI:10.1063/1.1935512] abstract full paper

Bond lengths of 4f¹ and 5d¹ states of Ce³⁺ hexahalides

Zoila Barandiarán, Norman M. Edelstein, Belén Ordejón, Fernando Ruipérez, and Luis Seijo

J. Solid State Chem., 178, 464-469 (2005) [DOI:10.1016/j.jssc.2004.09.020] abstract full paper

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

Luis Seijo and Zoila Barandiarán

J. Chem. Phys., 121, 6698 (2004) [DOI:10.1063/1.1786911] abstract full paper

Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters

Luis Seijo and Zoila Barandiarán

Relativistic Electronic Structure Theory: Part 2. Applications, edited by P. Schwerdtfeger (Elsevier, Amsterdam, 2004) pp. 417-475.

Abstract

MOLCAS: A program package for computational chemistry

G. Karlstrom, R. Lindh, P. A. Malmqvist, B. O. Roos BO, U. Ryde, V. Veryazov, P. O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, and L. Seijo

Comp. Mater Sci., 28, 222 (2003) [DOI:10.1016/S0927-0256(03)00109-5] abstract

Absorption and Emission Spectra of Ce³⁺ in Elpasolite Lattices

Peter A. Tanner, Chris S. K. Mak, Norman M. Edelstein, Keith M. Murdoch, Guokiu Liu, Jin Huang, Luis Seijo, and Zoila Barandiarán

J. Am. Chem. Soc., 125, 13225 (2003) [DOI:10.1021/ja036659x] abstract

Quantum chemical study of the lanhanide bond length contraction on Ln³⁺-doped Cs₂NaYCl₆ crystals (Ln = Ce to Lu) .

Belén Ordejón, Luis Seijo, and Zoila Barandiarán

J. Chem. Phys., 119, 6143 (2003) [DOI:10.1063/1.1602692] abstract full paper

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

Zoila Barandiarán and Luis Seijo

J. Chem. Phys., 119, 3785 (2003) [DOI:10.1063/1.1590952] abstract full paper

Structure and spectroscopy of U⁴⁺ defects in Cs₂ZrCl₆. Ab initio theoretical studies on the 5f² and 5f¹6d¹ manifolds.

Zoila Barandiarán and Luis Seijo

J. Chem. Phys., 118, 7439 (2003) [DOI:10.1063/1.561853] abstract full paper

Ab initio theoretical studies on U³⁺ and on the structure and spectroscopy of U³⁺ substitutional defects in Cs₂NaYCl₆. 5f²,6d¹ manifold.

Luis Seijo and Zoila Barandiarán

J. Chem. Phys., 118, 5335 (2003) [DOI:10.1063/1.1555120] abstract full paper

High pressure effects on the structure and spectroscopy of V³⁺ substitutional defects in Cs₂NaYCl₆. An ab initio embedded cluster study.

Luis Seijo and Zoila Barandiarán

J. Chem. Phys., 118, 1921 (2003) [DOI:10.1063/1.1531659] abstract full paper

Transferability of core potentials to f and d states of lanthanide and actinide ions.

Luis Seijo, Zoila Barandiarán, and Belén Ordejón

Mol.Phys., 101, 73 (2003) [DOI:10.1080/00268970210158740] abstract full paper Special Issue dedicated to Prof. Yoshimine. Edited by P. S. Bagus.

A third-order Douglas-Kroll ab initio model potential for the lanthanides.

Takashi Tsuchiya, Takahito Nakajima, Kimihiko Hirao, and Luis Seijo

Chem. Phys. Lett., 361, 334 (2002) [DOI:10.1016/S0009-2614(02)00953-3 ] abstract

Third-order Douglas-Kroll ab initio model potentials for actinide elements.

Jozef Paulovic, Takahito Nakajima, Kimihiko Hirao, and Luis Seijo

J. Chem. Phys., 117, 3597 (2002) [DOI:10.1063/1.1483850] abstract full paper

On the nature of the ground state of Cr(V) defects in i YVO₄: An ab initio model potential embedded-cluster study.

José Luis Pascual, Zoila Barandiarán, and Luis Seijo

Int. J. Quantum Chem., 90, 751 (2002) [DOI:10.1002/qua.925] abstract Special Issue dedicated to Prof. Lowdin

Alternative CI expansions for transition metal ions with intermediate oxidation states in crystals. The structure and absorption spectrum of Cs₂GeF₆:Mn⁴⁺.

Zoila Barandiarán and Luis Seijo

J. Chem. Phys., 115, 7061 (2001) [DOI:10.1063/1.1404140] abstract full paper

Structure and spectroscopy of Pa⁴⁺ defects in Cs₂ZrCl₆. An ab initio theoretical study.

Luis Seijo and Zoila Barandiarán

J. Chem. Phys., 115, 5554 (2001) [DOI:10.1063/1.1398092] abstract full paper

The ab initio model potential method with the spin-free relativistic scheme by eliminating the small components (RESC) Hamiltonian

Kyosuke Motegi, Takahito Nakajima, Kimihiko Hirao, and Luis Seijo

J. Chem. Phys., 114, 6000 (2001) [DOI:10.1063/1.1356735] abstract full paper

Theoretical and Experimental Study of Tri- and Tetra-halodiorganostannate(IV) Salts. Solvent Dependence in the Reaction of Dimethyltindibromide with Tetraethylammonium Bromide.

David Tudela, Marcos Díaz, David A. Alvaro, Joaquín Ignacio, Luis Seijo, and Vitaly K. Belsky

Organometallics, 20, 654 (2001) [DOI:10.1021/om000808s] abstract

The ab initio model potential method. Lanthanide and actinide elements.

Luis Seijo, Zoila Barandiarán, and Eduardo Harguindey

J. Chem. Phys., 114, 118 (2001) [DOI:10.1063/1.1330209] abstract full paper

Ab initio model potential embedded cluster calculation of the geometric structure of Tl⁺ monomer and dimer centers in KCl.

José Luis Pascual, Zoila Barandiarán, and Luis Seijo

J. Mol. Struct. (Theochem), 537, 151 (2001) [DOI:10.1016/S0166-1280(00)00672-2] abstract Special Issue dedicated to Prof. Serafín Fraga.

Ab initio model potential embedded cluster calculation of the absorption spectrum of Cs₂GeF₆:Mn⁴⁺. Large discrepancies between theory and experiment.

Luis Seijo, Z. Barandiarán, and Donald S. McClure

Int. J. Quantum Chem., 80, 623 (2000) [DOI:10.1002/1097-461X(2000)80:4/5<623::AID-QUA11>3.0.CO;2-0] abstract

Structure and spectroscopy of Cr³⁺ defects in KMgF₃, KZnF₃, and CsCaF₃ crystals. An ab initio model potential embedded cluster study.

S. López-Moraza, Luis Seijo, and Z. Barandiarán

Int. J. Quantum Chem., 77, 961 (2000) [DOI:10.1002/(SICI)1097-461X(2000)77:6<961::AID-QUA4>3.0.CO;2-A] abstract Invited article

The ab initio model potential method: A common strategy for effective core potential and embedded cluster calculations.

Luis Seijo and Zoila Barandiarán.

in Computational Chemistry: Reviews of Current Trends, Vol. 4, edited by J. Leszczynski, (Wold Scientific, Singapur, 1999), pp. 55-152.

Invited review article.

abstract full paper

Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part II.

Frank Rakowitz, Christel M. Marian, and Luis Seijo.

J. Chem. Phys., 111, 10436 (1999) [DOI:10.1063/1.480398] abstract full paper

Wood-Boring ab initio model potential relativistic treatment of Ce and CeO.

S. Díaz-Megías and Luis Seijo.

Chem. Phys. Lett., 299, 613 (1999) [DOI:10.1016/S0009-2614(98)01338-4] abstract

Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg.

Frank Rakowitz, Christel M. Marian, Luis Seijo, and Ulf Wahlgren.

J. Chem. Phys., 110, 3678 (1999) [DOI:10.1063/1.478257] abstract full paper

The ab initio potential method. Third series transition metal elements.

Marcos Casarrubios and Luis Seijo.

J. Chem. Phys., 110, 784 (1999) [DOI:10.1063/1.478046] abstract full paper

A new interpretation of the bonding and spectroscopy of the tetraoxoferrate(VI) FeO₄²⁺- ion.

Abdalla Al-Abdalla, Luis Seijo, and Zoila Barandiarán.

J. Chem. Phys., 109, 6396 (1998) [DOI:10.1063/1.477283] abstract full paper

Ab initio model potential embedded-cluster study of the structure and spectroscopy of V³⁺-doped elpasolites K₂NaScF₆, Cs₂NaYF₆ and Cs₂NaYBr₆.

Abdalla Al-Abdalla, Luis Seijo, and Zoila Barandiarán.

J. Mol. Struct (Theochem), 451, 135 (1998) [DOI:10.1016/S0166-1280(98)00166-3 ] abstract

Multiple excited state absorption (ESA) of V²⁺ in low-field crystals. An ab initio model potential embedded-cluster study.

S. López-Moraza, Luis Seijo, and Z. Barandiarán

Phys. Rev. B, 57, 11974 (1998) [DOI:10.1103/PhysRevB.57.11974] abstract full paper

Ab initio spin-free-state-shifted spin-orbit configuration interaction calculations on singly ionized iridium.

Frank Rakowitz, Marcos Casarrubios, Luis Seijo, and Christel M. Marian.

J. Chem. Phys., 108, 7980 (1998) [DOI:10.1063/1.476233] abstract full paper

Ab initio model potential embedded-cluster study of the ground and lowest excited states of Cr³⁺ defects in the elpasolites Cs₂NaYCl₆ and Cs₂NaYBr₆.

Abdalla Al-Abdalla, Zoila Barandiarán, Luis Seijo, and Roland Lindh.

J. Chem. Phys., 108, 2005 (1998) [DOI:10.1063/1.475610] abstract full paper

The ab initio model potential method. Relativistic Wood-Boring valence spin-orbit potentials and spin-orbit-corrected basis sets from B(Z=5) to Ba(Z=56).

Marcos Casarrubios and Luis Seijo.

J. Mol. Struct (Theochem), 426, 59 (1998) [DOI:10.1016/S0166-1280(97)00309-6 ] abstract

Ab initio model potential calculations on the electronic spectrum of Ni²⁺-doped MgO including correlation, spin-orbit and embedding effects.

Rosa Llusar, Marcos Casarrubios, Zoila Barandiarán, and Luis Seijo.

J. Chem. Phys., 105, 5321 (1996) [DOI:10.1063/1.472376] abstract full paper

Ab initio model potential embedded-cluster study of Jahn-Teller parameters and electronic transition energies of Cr(2+) in oxide and fluoride octahedral coordination.

J. L. Pascual, L. Seijo, and Z. Barandiarán.

Phys. Rev. B, 53, 1138 (1996) [DOI:10.1103/PhysRevB.53.1138] abstract full paper

Applications of the Group-Function Theory to the field of Materials Science.

L. Seijo and Z. Barandiarán

Int. J. Quantum Chem., 60, 617-634 (1996) [DOI:10.1002/(SICI)1097-461X(1996)60:1<617::AID-QUA59>3.0.CO;2-3] abstract Invited article. Special volume dedicated to Prof. R. McWeeny

Ab initio model potential study of the optical absorption spectrum of Mn²⁺-doped CaF₂.

J. L. Pascual, L. Seijo, and Z. Barandiarán

J. Chem. Phys., 103, 4841 (1995) [DOI:10.1063/1.470619] abstract full paper

Ab initio model potential embedded cluster calculations including lattice relaxation and polarization: Local distortions on Mn(2+)-doped CaF₂.

J. L. Pascual and L. Seijo

J. Chem. Phys., 102, 5368 (1995) [DOI:10.1063/1.469264] abstract full paper

Relativistic Wood-Boring ab initio model potential calculations on the platinum atom.

Marcos Casarrubios and Luis Seijo.

Chem. Phys. Lett. 236, 510 (1995) [DOI:10.1016/0009-2614(95)00243-W] abstract

Relativistic ab initio model potential calculations including spin-orbit effects through the Wood-Boring Hamiltonian.

Luis Seijo.

J. Chem. Phys., 102, 8078 (1995) [DOI:10.1063/1.469007] abstract full paper

Bonding between CO and the MgO(001) surface: A modified picture.

M. A. Nygren, L. G. M. Petterson, Z. Barandiarán, and L. Seijo.

J. Chem. Phys., 100, 2010 (1994) [DOI:10.1063/1.466553] abstract full paper

Quasirelativistic ab initio model potential calculations on the group IV hydrides (XH₂, XH₄; X = Si, Ge, Sn, Pb) and oxides (XO; X = Ge, Sn, Pb).

Z. Barandiaran and L. Seijo.

J. Chem. Phys., 101, 4049 (1994) [DOI:10.1063/1.467522] abstract full paper

Ab initio model potential study of environmental effects on the Jahn-Teller parameters of Cu(2+) and Ag(2+) impurities in MgO, CaO, and SrO hosts.

J. L. Pascual, L. Seijo, and Z. Barandiarán.

J. Chem. Phys., 98, 9715 (1993) [DOI:10.1063/1.464350] abstract full paper

Ab initio model potential study of pressure effects on K₂NaGaF₆:Cr(3+).

L. Seijo, Z. Barandiarán, and L. G. M. Pettersson.

J. Chem. Phys., 98, 4041 (1993) [DOI:10.1063/1.464034] abstract full paper

Self-consistent embedded clusters: Building block equations for localized orthogonal orbitals.

L.Seijo and Z. Barandiarán.

J. Math. Chem. 10, 41-56 (1992) [DOI:10.1007/BF01169170] Invited article. Special issue on Molecular Embedding

Embedded-cluster calculations.

Z. Barandiarán and L. Seijo

in Defects and disorder in crystalline and amorphous solids, NATO ASI Series, edited by C. R. A. Catlow and M. Gregorkiewitz, (Kluwer Academic, 1992).

Beyond the embedded-cluster approximation: An ab initio treatment of polarization effects.

Z. Barandiarán and L. Seijo

in Cluster models for surface and bulk phenomena, NATO ARW Series, B: Physycs, Vol. 283, edited by G. Pacchioni and P. Bagus, (Plenum, New York, 1992) pp. 565-576.

Local properties of imperfect crystals.

Z. Barandiarán and L. Seijo

in Computational Chemistry: Structure, Interactions, and Reactivity, Studies in Physical and Theoretical Chemistry, Vol. 77(B), edited by S. Fraga, (Elsevier, Amsterdam, 1992), pp 435-461.

Atomic valence correlation energies from ab initio model potential calculations.

L. Seijo, Z. Barandiarán, and S. Huzinaga

Chem. Phys. Lett. 192, 217 (1992) [DOI:10.1016/0009-2614(92)85455-J] abstract

The Ab Initio Model Potential method. Cowan-Griffin relativistic core potentials and valence basis sets from Li (Z=3) to La (Z=57).

Z. Barandiaran and L. Seijo

Can. J. Chem., 70, 409 (1992) abstract full paper

Ab initio model potential study of local distortions around Cr(+) and Cr(3+) defects in fluorite.

L.Seijo and Z. Barandiarán.

J. Chem. Phys., 94, 8158 (1991) [DOI:10.1063/1.460098] abstract full paper

Ab initio model potential study of the equilibrium geometry of alkaline earth dihalides MX₂ (M=Mg, Ca, Sr, Ba; X=F, Cl, Br, I.)

L. Seijo, Z. Barandiarán, and S. Huzinaga

J. Chem. Phys., 94, 3762 (1991) [DOI:10.1063/1.459748] abstract full paper

The Ab Initio Model Potential method. Second series transition metal elements.

Z. Barandiarán, L. Seijo, and S. Huzinaga

J. Chem. Phys., 93, 5843 (1990) [DOI:10.1063/1.459580] abstract full paper

The Ab Initio Model Potential method. First series transition metal elements.

L. Seijo, Z. Barandiarán, and S. Huzinaga

J. Chem. Phys., 91, 7011 (1989) [DOI:10.1063/1.457317] abstract full paper

The Ab Initio Model Potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl:Cu(+).

Z. Barandiarán and L. Seijo

J. Chem. Phys., 89, 5739 (1988) [DOI:10.1063/1.455549] abstract full paper

Theoretical studies of transplantation antigens: Predicted conformation and structure-function relationship of the murine MHC class I antigen H₂K-b.

S. Fraga, L. Seijo, M. Campillo, F. Moscardó, and B. Singh

J. Mol. Struct. (Theochem), 179, 27 (1988) [DOI:10.1016/0166-1280(88)80111-8] abstract Dedicated to Professor Bernard Pullman

Análisis de la función de onda.

L. Seijo y L. Pueyo

En Química Teórica. Estructura, Interacciones y Reactividad, ed. S. Fraga, Nuevas Tendencias, Vol. 4, (CSIC, Madrid, 1987) pp. 215-234. (capítulo invitado)

The Ab Initio Model Potential Method. Main Group Elements.

S. Huzinaga, L. Seijo, Z. Barandiarán, and M. Klobukowski

J. Chem. Phys., 86, 2132 (1987) [DOI:10.1063/1.452111] abstract full paper

Ab initio SCF studies of the molecular structure of XeF₆, IF₆^-, and TeF₆^2- in non-octahedral geometries.

M. Klobukowski, S. Huzinaga, L. Seijo, and Z. Barandiarán

Theor. Chim. Acta, 71, 237 (1987) [DOI:10.1007/BF00526419]

Towards HF SCF value of electron affinity of SF₆.

M. Klobukowski, Z. Barandiarán, L. Seijo, and S. Huzinaga.

J. Chem. Phys., 86, 1637 (1987) [DOI:10.1063/1.452205] abstract full paper

Basis Sets Generation: Relation Between Adamowicz's and the Maximum Overlap Method.

E. Francisco, L. Seijo, and L. Pueyo

Int. J. Quantum Chem., 31, 279 (1987) [DOI:10.1002/qua.560310208] abstract

Reduction of orbital sets.

E. Francisco, L. Seijo, and L. Pueyo

Comput. Phys. Commun., 43, 269 (1987) [DOI:10.1016/0010-4655(87)90211-6]

Theoretical d-d spectrum and spectral parameters of Cr^z+ (z=1-4), Mn²⁺, and V²⁺ in fluoride lattices.

E. Francisco, M. Flórez, Z. Barandiarán, G.F. Rodrigo, V. Luaña, J.M.Recio, M.Bermejo, L. Seijo, and L. Pueyo

Crys. Latt. Def. Amorph. Mat., 15, 45 (1987)

A systematic study of basis set effects in ab initio SCF calculations: Well-tempered GTF basis set calculations on transition metal halides.

S. Huzinaga, M. Klobukowski, Z. Barandiarán, and L. Seijo

J. Chem. Phys., 84, 6315 (1986) [DOI:10.1063/1.450776] abstract full paper

Extended model potential calculations on I₂ and HI molecules.

Z. Barandiarán and L. Seijo

J. Chem. Phys., 84, 1941 (1986) [DOI:10.1063/1.450447] abstract full paper

Structure and Properties of Transition-Metal Compounds. A Systematic Study of Basis Set Effects in Ab Initio SCF Calculations.

Z. Barandiarán, L. Seijo, S. Huzinaga, and M. Klobukowski

Int. J. Quantum Chem., 29, 1047 (1986) [DOI:10.1002/qua.560290504] abstract

Recognition of amino acids in solution: The role of the hydrophobic forces.

L. Seijo, M. Klobukowski, B. K. Mitchell, and S. Fraga

J. Biol. Phys., 14, 107 (1986) [DOI:10.1007/BF01857735]

Theoretical calculation of the pure electronic spectrum of MnF₆^4- in vacuo and in RbMnF₃.

M. Flórez, L. Seijo, and L. Pueyo

Phys. Rev. B, 34, 1200 (1986) [DOI:10.1103/PhysRevB.34.1200] abstract full paper

Matrix Linearization.

L. Seijo, M. Flórez, and L. Pueyo

Comput. Phys. Commun., 42, 127 (1986) [DOI:10.1016/0010-4655(86)90237-7]

Association of proteins: Adaptation and coupling of two available programs.

L. Seijo, B. Coghlan, and S. Fraga

Comput. Phys. Commun., 41, 169 (1986) [DOI:10.1016/0010-4655(86)90027-5]

The Maximum Overlap Method: A General and Efficient Scheme for Reducing Basis Sets. Application to the Generation of Approximate AOs for the 3d Transition Metal Atoms and Ions.

E. Francisco, L. Seijo, and L. Pueyo

J. Solid State Chem., 63, 391 (1986) [DOI:10.1016/0022-4596(86)90196-9] abstract

Core-Projection Effects in Near Ab Initio Valence Calculations of the Electronic Ground State of the Octahedral CrF₆^4-.

L. Seijo, Z. Barandiarán, V. Luaña, and L. Pueyo

J. Solid State Chem., 61, 269 (1986) [DOI:10.1016/0022-4596(86)90032-0] abstract

New Developments in the Model Potential Method: ScO molecule.

J. Andzelm, E. Radzio, Z. Barandiarán, and L. Seijo

J. Chem. Phys., 83, 4565 (1985) [DOI:10.1063/1.449841] abstract full paper

Ab Initio Calculations on Transition Metal Compounds Using Small Minimal GTO Basis Sets.

L. Seijo, Z. Barandiarán, M. Klobukowski, and S. Huzinaga

Chem. Phys. Lett., 117, 151 (1985) [DOI:10.1016/0009-2614(85)85225-8] abstract

Linear Expansion of the Eigenvalues of a Hermitean Matrix and its Application to the Analysis of the Electronic Spectra of 3d ions in Crystals.

L. Seijo and L. Pueyo

J. Solid State Chem., 56, 241 (1985) [DOI:10.1016/0022-4596(85)90062-3] abstract

On the Importance of an Accurate Representation of the Ewald Potential throughout the Cluster Volume in the Calculation of the Cluster-Lattice Interaction.

Z. Barandiarán, L.Seijo, and L. Pueyo

J. Solid State Chem., 55, 236 (1984) [DOI:10.1016/0022-4596(84)90270-6] abstract

Quintet-Triplet Electronic Transitions and Nephelauxetic Effects in CrF₆^4-. Results of an SCF MO Calculation.

L. Seijo, L. Pueyo, and F. Gómez Beltrán

J. Solid State Chem., 42, 28 (1982) [DOI:10.1016/0022-4596(82)90414-5] abstract