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Luis Seijo's Publications

Professor, Universidad Autonoma de Madrid
Madrid, Spain

Research field: Physics
Quantum chemistry; Theoretical chemistry; Electronic structure; Ab initio calculations; Lanthanides and actinides in solids; Excited states; Electronic spectroscopy; Luminescence
Book Section (1) | Journal Article (99)

Journal Article

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Ana Belén Muñoz-García, Luis Seijo (2011) Ce and La Single- and Double-Substitutional Defects in Yttrium Aluminum Garnet: First-Principles Study., 815-823. In J. Phys. Chem. A 115 (5).
Goar Sánchez-Sanz, Luis Seijo, Zoila Barandiarán (2010) Electronic spectra of Yb2+-doped SrCl2., 114506. In J. Chem. Phys. 133 (11).
Goar Sánchez-Sanz, Zoila Barandiarán, Luis Seijo (2010) Energy level shifts in two-step spin–orbit coupling ab initio calculations, 226-228. In Chem. Phys. Lett. 498 (1-3).
Goar Sanchez-Sanz, Luis Seijo, Zoila Barandiarán (2010) Energy Shift of the 4f136s1 Excited States of Yb2+ from Gas Phase to the CsCaBr3 Solid, 393-399. In Spectrosc. Lett. 43 (5).
Ana Belén Muñoz-García, José Luis Pascual, Zoila Barandiarán, Luis Seijo (2010) Structural effects and 4f-5d transition shifts induced by La codoping in Ce-doped yttrium aluminum garnet: First-principles study, 064114. In Phys. Rev. B 82 (6).
Ana Belén Muñoz-García, Luis Seijo (2010) Structural, electronic, and spectroscopic effects of Ga codoping on Ce-doped yttrium aluminum garnet: First-principles study, 184118. In Phys. Rev. B 82 (18).
Zoila Barandiarán, Luis Seijo (2010) The multi-state CASPT2 spin-orbit method, 6.
Goar Sánchez-Sanz, Luis Seijo, Zoila Barandiarán (2010) Yb2+-doped SrCl2: electronic structure of impurity states and impurity-trapped excitons., 114509. In J. Chem. Phys. 133 (11).
W. Wang, G. Liu, M. Brik, Luis Seijo, D. Shi (2009) 5f-6d orbital hybridization of trivalent uranium in crystals of hexagonal symmetry: Effects on electronic energy levels and transition intensities, 155120. In Phys. Rev. B 80 (15).
Ana Belén Muñoz-García, Emilio Artacho, Luis Seijo (2009) Atomistic and electronic structure of antisite defects in yttrium aluminum garnet: Density-functional study, 014105. In Phys. Rev. B 80 (1).
Goar Sánchez-Sanz, Luis Seijo, Zoila Barandiarán (2009) Energy gaps in the 4f(13)5d(1) manifold and multiple spontaneous emissions in Yb(2+)-doped CsCaBr(3)., 12591-8. In J. Phys. Chem. A 113 (45).
Ana Belén Muñoz-García, Eduardo Anglada, Luis Seijo (2009) First-principles study of the structure and the electronic structure of yttrium aluminum garnet Y 3 Al 5 O 12, 1991-1998. In Int. J. Quantum Chem. 109 (9).
José Luis Pascual, Noémi Barros, Zoila Barandiarán, Luis Seijo (2009) Improved embedding ab initio model potentials for embedded cluster calculations., 12454-60. In J. Phys. Chem. A 113 (45).
Goar Sánchez-Sanz, Luis Seijo, Zoila Barandiarán (2009) Spin-forbidden and spin-enabled 4f(14)-->4f(13)5d(1) transitions of Yb(2+)-doped CsCaBr3., 024505. In J. Chem. Phys. 131 (2).
Ben Swerts, Liviu F. Chibotaru, Roland Lindh, Luis Seijo, Zoila Barandiarán, Sergiu Clima, Kristin Pierloot, Marc F. A. Hendrickx (2008) Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications, 586-594. In J. Chem. Theory Comput. 4 (4).
Fernando Ruipérez, Zoila Barandiarán, Luis Seijo (2007) Detailed interpretation of the 5f-6d absorption spectrum of U3+ in Cs2NaYCl6 and high pressure effects based on an ab initio simulation., 144712. In J. Chem. Phys. 127 (14).
Belén Ordejón, Luis Seijo, Zoila Barandiarán (2007) Geometry and electronic structure of impurity-trapped excitons in Cs2GeF6:U4+ crystals. The 5f17s1 manifold., 194712. In J. Chem. Phys. 126 (19).
Luis Seijo, Zoila Barandiarán, José M Soler (2007) Order-N and embedded-cluster first-principles DFT calculations using SIESTA/Mosaico, 541-547. In Thero. Chem. Acc. 118 (3).
José Luis Pascual, Zoila Barandiarán, Luis Seijo (2007) Relation between high-pressure spectroscopy and fn−1d1 excited-state geometry: A comparison between theoretical and experimental results in SrF2:Sm2+, 104109. In Phys. Rev. B 76 (10).
Belén Ordejón, V VALLET, J FLAMENT, Luis Seijo, Zoila Barandiarán (2007) The 5f16d1→5f25f16d1→5f2 luminescence spectrum of U4+U4+ in CsCs2GeF6 crystals—A quantum chemical study, 779-783. In J. Lumin. 126 (2).
Fernando Ruipérez, Björn O. Roos, Zoila Barandiarán, Luis Seijo (2007) The 5f3 manifold of the free-ion U3+: Ab initio calculations, 1-5. In Chem. Phys. Lett. 434 (1-3).
Simone Alexandre, José Soler, Luis Seijo, Félix Zamora (2006) Geometry and electronic structure of M-DNA (M=Zn2+, Co2+, and Fe2+), 205112. In Phys. Rev. B 73 (20).
José Luis Pascual, Jöel Schamps, Zoila Barandiarán, Luis Seijo (2006) 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, 104105. In Phys. Rev. B 74 (10).
Zoila Barandiarán, Luis Seijo (2006) On the Bond Length Change upon 4f 1 → 5d 1 Excitations in Eightfold Coordination: CaF2:Ce3+ Cubic Defects, 505-508. In Thero. Chem. Acc. 116 (4-5).
Belén Ordejón, Miroslaw Karbowiak, Luis Seijo, Zoila Barandiarán (2006) The 5f2-->5f16d1 absorption spectrum of Cs2GeF6:U4+ crystals: A quantum chemical and experimental study., 074511. In J. Chem. Phys. 125 (7).
José Luis Pascual, Zoila Barandiarán, Luis Seijo (2006) 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., 124315. In J. Chem. Phys. 124 (12).
Belén Ordejón, Luis Seijo, Zoila Barandiarán (2005) 5f-->5f transitions of U4+ ions in high-field, octahedral fluoride coordination: the Cs2GeF6:U4+ crystal., 204502. In J. Chem. Phys. 123 (20).
Zoila Barandiarán, Norman M Edelstein, Belén Ordejón, Fernando Ruipérez, Luis Seijo (2005) Bond lengths of and states of hexahalides, 464-469. In J. Solid State Chem. 178 (2).
Fernando Ruipérez, Luis Seijo, Zoila Barandiarán (2005) Prediction of pressure-induced redshift of f1-->d(t2g)1 excitations in Cs2NaYCl6:Ce3+ and its connection with bond-length shortening., 234507. In J. Chem. Phys. 122 (23).
Fernando Ruipérez, Zoila Barandiarán, Luis Seijo (2005) Quantum chemical study of 4f-->5d excitations of trivalent lanthanide ions doped in the cubic elpasolite Cs2NaYCl6. Ce3+ to Tb3+., 244703. In J. Chem. Phys. 123 (24).
Luis Seijo, Zoila Barandiarán (2004) Parallel, linear-scaling building-block and embedding method based on localized orbitals and orbital-specific basis sets., 6698-709. In J. Chem. Phys. 121 (14).
Luis Seijo, Zoila Barandiarán (2003) Ab initio theoretical studies on U[sup 3+] and on the structure and spectroscopy of U[sup 3+] substitutional defects in Cs[sub 2]NaYCl[sub 6], 5f [sup 2]6d[sup 1] manifold, 5335. In J. Chem. Phys. 118 (12).
Peter A Tanner, Chris S K Mak, Norman M Edelstein, Keith M Murdoch, Guokiu Liu, Jin Huang, Luis Seijo, Zoila Barandiarán (2003) Absorption and emission spectra of Ce3+ in elpasolite lattices., 13225-33. In J. Am. Chem. Soc. 125 (43).
Luis Seijo, Zoila Barandiarán (2003) High pressure effects on the structure and spectroscopy of V[sup 3+] substitutional defects in Cs[sub 2]NaYCl[sub 6]. An ab initio embedded cluster study, 1921. In J. Chem. Phys. 118 (4).
Gunnar Karlström, Roland Lindh, Per.-Ake. Malmqvist, Björn O. Roos, Ulf Ryde, Valera Veryazov, Widmark Per-Olof, Maurizio Cossi, Bernd Schimmelpfennig, Luis Seijo (2003) MOLCAS: a program package for computational chemistry, 222-239. In Comp. Mater. Sci. 28 (2).
Zoila Barandiarán, Luis Seijo (2003) Quantum chemical analysis of the bond lengths in f[sup n] and f[sup n−1]d[sup 1] states of Ce[sup 3+], Pr[sup 3+], Pa[sup 4+], and U[sup 4+] defects in chloride hosts, 3785. In J. Chem. Phys. 119 (7).
Belén Ordejón, Luis Seijo, Zoila Barandiarán (2003) Quantum chemical study of the lanthanide bond length contraction on Ln[sup 3+]-doped Cs[sub 2]NaYCl[sub 6] crystals (Ln=Ce to Lu), 6143. In J. Chem. Phys. 119 (12).
Zoila Barandiarán, Luis Seijo (2003) Structure and spectroscopy of U[sup 4+] defects in Cs[sub 2]ZrCl[sub 6]: Ab initio theoretical studies on the 5f [sup 2] and 5f [sup 1]6d[sup 1] manifolds, 7439. In J. Chem. Phys. 118 (16).
Luis Seijo, Zoila Barandiarán, Belén Ordejón (2003) Transferability of core potentials to f and d states of lanthanide and actinide ions, 73-80. In Molecular Physics.
T Tsuchiya (2002) A third-order Douglas–Kroll ab initio model potential for the lanthanides, 334-340. In Chem. Phys. Lett. 361 (3-4).
José Luis Pascual, Zoila Barandiarán, Luis Seijo (2002) On the nature of the ground state of Cr(V) defects in YVO4: An ab initio model potential embedded-cluster study, 751-758. In Int. J. Quantum Chem. 90 (2).
Jozef Paulovič, Takahito Nakajima, Kimihiko Hirao, Luis Seijo (2002) Third-order Douglas–Kroll ab initio model potential for actinide elements, 3597. In J. Chem. Phys. 117 (8).
José Luis Pascual, Zoila Barandiarán, Luis Seijo (2001) Ab initio model potential embedded-cluster calculation of the geometric structure of Tl+ monomer and dimer centers in KCl, 151-161. In J. Mol. Struc.-Theochem 537 (1-3).
Zoila Barandiarán, Luis Seijo (2001) Alternative configuration interaction expansions for transition metal ions with intermediate oxidation states in crystals: The structure and absorption spectrum of Cs[sub 2]GeF[sub 6]:Mn[sup 4+], 7061. In J. Chem. Phys. 115 (15).
Luis Seijo, Zoila Barandiarán (2001) Structure and spectroscopy of Pa[sup 4+] defects in Cs[sub 2]ZrCl[sub 6]. An ab initio theoretical study, 5554. In J. Chem. Phys. 115 (12).
Kyosuke Motegi, Takahito Nakajima, Kimihiko Hirao, Luis Seijo (2001) The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian, 6000. In J. Chem. Phys. 114 (14).
Luis Seijo, Zoila Barandiarán, Eduardo Harguindey (2001) The ab initio model potential method: Lanthanide and actinide elements, 118. In J. Chem. Phys. 114 (1).
David Tudela, Marcos Díaz, David A. Alvaro, Joaquín Ignacio, Luis Seijo, Vitaly K. Belsky (2001) Theoretical and Experimental Study of Tri- and Tetrahalodiorganostannate(IV) Salts. Solvent Dependence in the Reaction of Dimethyltin Dibromide with Tetraethylammonium Bromide, 654-662. In Organometallics 20 (4).
Luis Seijo, Zoila Barandiarán, Donald S. McClure (2000) Ab initio model potential embedded cluster calculation of the absorption spectrum of Cs2GeF6:Mn4+. Large discrepancies between theory and experiment, 623-635. In Int. J. Quantum Chem. 80 (4-5).
Sara López-Moraza, Luis Seijo, Zoila Barandiarán (2000) Structure and spectroscopy of Cr3+ defects in KMgF3, KZnF3, and CsCaF3 crystals. An ab initio model potential embedded cluster study, 961-972. In Int. J. Quantum Chem. 77 (6).
Frank Rakowitz, Christel M. Marian, Luis Seijo (1999) Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. II, 10436. In J. Chem. Phys. 111 (23).
Frank Rakowitz, Christel M. Marian, Luis Seijo, Ulf Wahlgren (1999) Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part I, 3678. In J. Chem. Phys. 110 (8).
Marcos Casarrubios, Luis Seijo (1999) The ab initio model potential method: Third-series transition metal elements, 784. In J. Chem. Phys. 110 (2).
S Díaz-Megías, Luis Seijo (1999) Wood-Boring ab initio model potential relativistic treatment of Ce and CeO, 613-622. In Chem. Phys. Lett. 299 (6).
Abdalla Al-Abdalla, Luis Seijo, Zoila Barandiarán (1998) A new interpretation of the bonding and spectroscopy of the tetraoxoferrate(VI) FeO[sub 4][sup 2−] ion, 6396. In J. Chem. Phys. 109 (15).
A Al-Abdalla (1998) Ab initio model potential embedded cluster study of the structure and spectroscopy of V3+-doped elpasolites K2NaScF6, Cs2NaYCl6 and Cs2NaYBr6, 135-142. In J. Mol. Struc.-Theochem 451 (1-2).
Abdalla Al-Abdalla, Zoila Barandiarán, Luis Seijo, Roland Lindh (1998) Ab initio model potential embedded-cluster study of the ground and lowest excited states of Cr[sup 3+] defects in the elpasolites Cs[sub 2]NaYCl[sub 6] and Cs[sub 2]NaYBr[sub 6], 2005. In J. Chem. Phys. 108 (5).
Frank Rakowitz, Marcos Casarrubios, Luis Seijo, Christel M. Marian (1998) Ab initio spin-free-state-shifted spin-orbit configuration interaction calculations on singly ionized iridium, 7980. In J. Chem. Phys. 108 (19).
Sara López-Moraza, Luis Seijo, Zoila Barandiarán (1998) Multiple-excited-state absorption of V2+ in low-field crystals: An ab initio model-potential embedded-cluster study, 11974-11979. In Phys. Rev. B 57 (19).
M Casarrubios, Luis Seijo (1998) 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), 59-74. In J. Mol. Struc.-Theochem 426 (1-3).
Rosa Llusar, Marcos Casarrubios, Zoila Barandiarán, Luis Seijo (1996) Ab initio model potential calculations on the electronic spectrum of Ni2+-doped MgO including correlation, spin–orbit and embedding effects, 5321. In J. Chem. Phys. 105 (13).
José Luis Pascual, Luis Seijo, Zoila Barandiarán (1996) Ab initio model-potential embedded-cluster study of Jahn-Teller parameters and electronic transition energies of Cr2+ in oxide and fluoride octahedral coordination, 1138-1145. In Phys. Rev. B 53 (3).
Luis Seijo, Zoila Barandiarán (1996) Applications of the group-function theory to the field of materials science, 617-634. In Int. J. Quantum Chem. 60 (1).
José Luis Pascual, Luis Seijo (1995) Ab initio model potential embedded cluster calculations including lattice relaxation and polarization: Local distortions on Mn2+-doped CaF2, 5368. In J. Chem. Phys. 102 (13).
José Luis Pascual, Luis Seijo, Zoila Barandiarán (1995) Ab initio model potential study of the optical absorption spectrum of Mn2+-doped CaF2, 4841. In J. Chem. Phys. 103 (12).
Luis Seijo (1995) Relativistic ab initio model potential calculations including spin–orbit effects through the Wood–Boring Hamiltonian, 8078. In J. Chem. Phys. 102 (20).
M Casarrubios, Luis Seijo (1995) Relativistic Wood-Boring ab initio model potential calculations on the platinum atom, 510-515. In Chem. Phys. Lett. 236 (4-5).
Martin A. Nygren, Lars G. M. Pettersson, Zoila Barandiarán, Luis Seijo (1994) Bonding between CO and the MgO(001) surface: A modified picture, 2010. In J. Chem. Phys. 100 (3).
Zoila Barandiarán, Luis Seijo (1994) 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), 4049. In J. Chem. Phys. 101 (5).
José Luis Pascual, Luis Seijo, Zoila Barandiarán (1993) Ab initio model potential study of environmental effects on the Jahn–Teller parameters of Cu2+ and Ag2+ impurities in MgO, CaO, and SrO hosts, 9715. In J. Chem. Phys. 98 (12).
Luis Seijo, Zoila Barandiarán, Lars G. M. Pettersson (1993) Ab initio model potential study of pressure effects on K2NaGaF6:Cr3+, 4041. In J. Chem. Phys. 98 (5).
Luis Seijo (1992) Atomic valence correlation energies from ab initio model potential calculations, 217-220. In Chem. Phys. Lett. 192 (2-3).
Luis Seijo, Zoila Barandiarán (1992) Self-consistent embedded clusters: Building block equations for localized orthogonal orbitals, 41-56. In J. Math. Chem. 10 (1).
Zoila Barandiarán, Luis Seijo (1992) The abinitio model potential method. Cowan–Griffin relativistic core potentials and valence basis sets from Li (Z = 3) to La (Z = 57), 409-415. In Can. J. Chem..
Luis Seijo, Zoila Barandiarán (1991) Ab initio model potential study of local distortions around Cr+ and Cr3+ defects in fluorite, 8158. In J. Chem. Phys. 94 (12).
Luis Seijo, Zoila Barandiarán, Sigeru Huzinaga (1991) Ab initio model potential study of the equilibrium geometry of alkaline earth dihalides: MX2 (M=Mg, Ca, Sr, Ba; X=F, Cl, Br, I), 3762. In J. Chem. Phys. 94 (5).
Zoila Barandiarán, Luis Seijo, Sigeru Huzinaga (1990) The ab initio model potential method. Second series transition metal elements, 5843. In J. Chem. Phys. 93 (8).
Luis Seijo, Zoila Barandiarán, Sigeru Huzinaga (1989) The ab initio model potential method. First series transition metal elements, 7011. In J. Chem. Phys. 91 (11).
Zoila Barandiarán, Luis Seijo (1988) The ab initio model potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl:Cu+, 5739. In J. Chem. Phys. 89 (9).
S. Fraga, Luis Seijo, M. Campillo, F. Moscardo, B. Singh (1988) Theoretical studies of transplantation antigens: Predicted conformation and structure-function relationship of the murine MHC class i antigen H-2Kb, 27-39. In J. Mol. Struc.-Theochem 179 (1).
M. Klobukowski, S. Huzinaga, Luis Seijo, Zoila Barandiarán (1987) Ab initio SCF studies of the molecular structure of XeF6, IF 6 ? , and TeF 6 2? in non-octahedral geometries, 237-245. In Theor. Chim. Acta 71 (2-3).
E. Francisco, Luis Seijo, L Pueyo (1987) Basis sets generation: Relation between Adamowicz's and the maximum overlap method, 279-285. In Int. J. Quantum Chem. 31 (2).
E FRANCISCO, Luis Seijo, L Pueyo (1987) Reduction of orbital sets, 269-277. In Comput. Phys. Commun. 43 (2).
Sigeru Huzinaga, Luis Seijo, Zoila Barandiarán, Mariusz Klobukowski (1987) The ab initio model potential method. Main group elements, 2132. In J. Chem. Phys. 86 (4).
M. Klobukowski, Zoila Barandiarán, Luis Seijo, S. Huzinaga (1987) Towards HF SCF value of electron affinity of SF6, 1637. In J. Chem. Phys. 86 (3).
Sigeru Huzinaga, Mariusz Klobukowski, Zoila Barandiarán, Luis Seijo (1986) A systematic study of basis set effects in ab initio SCF calculations: Well-tempered Gaussian-type function basis set calculations on transition metal halides, 6315. In J. Chem. Phys. 84 (11).
L Pueyo, Zoila Barandiarán, G Fernández Rodrigo, M Flórez, E Francisco, V Luaña, J M Recio, F J Van Der Maelen, M Bermejo, Luis Seijo (1986) Algunos problemas en el cálculo de la estructura electrónica de iones de transición en redes iónicas, 285-301. In Studia Chemica.
Luis Seijo (1986) Association of proteins: Adaptation and coupling of two available programs, 169-177. In Comput. Phys. Commun. 41 (1).
Luis Seijo (1986) Core-projection effects in near ab initio valence calculations of the electronic ground state of the octahedral CrF4−6, 269-276. In J. Solid State Chem. 61 (3).
Zoila Barandiarán, Luis Seijo (1986) Extended model potential calculations on I2 and HI molecules, 1941. In J. Chem. Phys. 84 (3).
Luis Seijo (1986) Matrix linearization, 127-136. In Comput. Phys. Commun. 42 (1).
Zoila Barandiarán, Luis Seijo, S. Huzinaga, M. Klobukowski (1986) Structure and properties of transition-metal compounds. A systematic study of basis set effects inab initioSCF calculations, 1047-1058. In Int. J. Quantum Chem. 29 (5).
E Francisco (1986) The maximum overlap method: A general and efficient scheme for reducing basis sets. Application to the generation of approximate AO's for the 3d transition metal atoms and ions, 391-400. In J. Solid State Chem. 63 (3).
M. Flórez, Luis Seijo, L Pueyo (1986) Theoretical calculation of the pure electronic spectrum of MnF_{6} ^{4-} in vacuo and in RbMnF_{3}, 1200-1214. In Phys. Rev. B 34 (2).
Luis Seijo, Zoila Barandiarán, Mariusz Klobukowski, Sigeru Huzinaga (1985) Ab initio calculations on transition metal compounds using small minimal GTO basis sets, 151-153. In Chem. Phys. Lett. 117 (2).
Luis Seijo (1985) Linear expansion of the eigenvalues of a Hermitian matrix and its application to the analysis of the electronic spectra of 3d ions in crystals, 241-248. In J. Solid State Chem. 56 (2).
Jan Andzelm, Elżbieta Radzio, Zoila Barandiarán, Luis Seijo (1985) New developments in the model potential method: ScO molecule, 4565. In J. Chem. Phys. 83 (9).
Zoila Barandiarán (1984) On the importance of an accurate representation of the Ewald potential throughout the cluster volume in the calculation of the cluster-lattice interaction, 236-238. In J. Solid State Chem. 55 (2).
Luis Seijo, L Pueyo, F BELTRAN (1982) Quintet-triplet electronic transitions and nephelauxetic effects in CrF4−6. Results of an SCF MO calculation, 28-40. In J. Solid State Chem. 42 (1).
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