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Now showing items 1-20 of 266

3D numerical calculation of electron capture cross sections in Be4+ + H collisions

Jorge, Alba; Suárez, Jaime; Illescas, Clara; Méndez, Laura
2015-09-07
5f--5f transitions of U4+ ions in high-field, octahedral fluoride coordination: the Cs2GeF6:U4+ crystal

Ordejón, Belén; Seijo, Luis; Barandiarán, Zoila
2005
5f-6d orbital hybridization of trivalent uranium in crystals of hexagonal symmetry: Effects on electronic energy levels and transition intensities

Wang, W.; Liu, G.K.; Brik, M.G.; Seijo, Luis; Shi, D.
2009
A new interpretation of the bonding and spectroscopy of the tetraoxoferrate (VI) FeO4 2 2 ion

Al-Abdalla, Abdalla; Seijo, Luis; Barandiarán, Zoila
1998
A systematic study of basis set effects in ab initio SCF calculations: Well‐tempered Gaussian‐type function basis set calculations on transition metal halides

Huzinaga, Sigeru; Klobukowski, Mariusz; Barandiarán, Zoila; Seijo, Luis
1986
Ab initio calculation of charge transfer in proton collisions with N 2

Rozsályi, E.; Errea, L. F.; Méndez, L.; Rabadán, I.
2012-04-02
Ab initio description of the fragmentation of H2O+(B2B2)

Suárez, Jaime; Méndez, Laura; Rabadán, Ismanuel
2015-09-07
Ab initio model potential embedded-cluster study of the ground and lowest excited states of Cr3+ defects in the elpasolites Cs2NaYCl6 and Cs2NaYBr6

Al-Abdalla, Abdalla; Barandiarán, Zoila; Seijo, Luis
1998
An ab initio multiconfigurational description of core hole and shake up excited states in small molecules

Corral, Inés; González Vázquez, Jesús; Martín, Fernando
2015-09-07
Ab initio spin-free-state-shifted spin-orbit configuration interaction calculations on singly ionized iridium

Rakowitz, Frank; Casarrubios, Marcos; Seijo, Luis; Marian, Christel M.
1998
Ab initio theoretical studies on U3+ and on the structure and spectroscopy of U3+ substitutional defects in Cs2NaYCl6, 5f26d1 manifold

Seijo, Luis; Barandiarán, Zoila
2003
Ab initio treatment of charge transfer in ion-molecule collisions based on one-electron wave functions

Errea, L. F.; Méndez, L.; Rabadán, I.; Gabás, P. M. M.
2012-01-11
Ab initio treatment of ion-water molecule collisions with a three-center pseudo potential

Martínez, Pablo A.; Errea, L. F.; Méndez, Laura González; Rabadán, Ismanuel
2012-12-11
Activation of dinitrogen as a dipolarophile in 1,3-Dipolar Cycloadditions: A theoretical study using nitrile imines as “Octet” 1,3-Dipoles

Montero-Campillo, M. Merced; Alkorta, Ibon; Elguero, José
2017-07-21
Aggregation effects in proton collisions with water dimers

Ravazzani, Anabel; Errea, L. F.; Méndez, Laura González; Rabadán, Ismanuel
2012-08-31
Alkaline-earth (Be, Mg and Ca) bonds at the origin of huge acidity enhancements

Montero-Campillo, M. Merced; Sanz, Pablo; Mó, Otilia; Yáñez, Manuel; Alkorta, Ibon; Elguero, José
2017-12-19
Alternative configuration interaction expansions for transitionmetal ions with intermediate oxidation states in crystals: the structure and absorption spectrum of Cs2GeF6:Mn4+

Barandiarán, Zoila; Seijo, Luis
2001
Angular dependence of photoemission time delay in helium

Heuser, Sebastian; Galán, Álvaro Jiménez; Cirelli, Claudio; Marante, Carlos; Sabbar, Mazyar; Boge, Robert; Lucchini, Matteo; Gallmann, Lukas; Ivanov, Igor; Kheifets, Anatoli S.; Dahlström, J. Marcus; Lindroth, Eva; Argenti, Luca; Martín, Fernando; Keller, Ursula
2016-12-09
Antisite defects in Ce-doped YAG (Y3Al5O12): First-principles study on structures and 4f-5d transitions

Muñoz García, Ana Belén; Barandiarán, Zoila; Seijo, Luis
2012
Application of a grid numerical method to calculate state-selective cross sections for electron capture in Be4+ + H(1s) collisions

Jorge, A.; Suárez, J.; Illescas, Clara; Errea, F; Méndez, L.
2016-09-19

Now showing items 1-20 of 266

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