BackBrowsing Artículos by Author "Ugalde Uribe-Etxebarria, Jesús"
Now showing items 1-9 of 9
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Aufbau principle and singlet-triplet gap in spherical Hooke atoms
(Wiley, 2023-02)Singlet and triplet spin state energies for three-dimensional Hooke atoms, that is, electrons in a quadratic confinement, with even number of electrons (2, 4, 6, 8, 10) is discussed using Full-CI and CASSCF type wavefunctions ... -
Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2
Mercero Larraza, José María
; ; Ugalde Uribe-Etxebarria, Jesús; Weiske, Thomas; Li, Jilai (Wiley, 2022-03-04)
[EN] Using Fourier-transform ion cyclotron resonance mass spectrometry, it was experimentally determined that Sc+ in the highly diluted gas phase reacts with SO2 to form ScO+ and SO. By O-18 labeling, ScO+ was shown to ... -
Few electron systems confined in Gaussian potential wells and connection to Hooke atoms
; Mercero Larraza, José María; ; ; Matxain Beraza, Jon Mattin (Wiley, 2023-03)
In this work, we have computed and implemented one-body integrals concerning Gaussian confinement potentials over Gaussian basis functions. Then, we have set an equivalence between Gaussian and Hooke atoms and we have ... -
Influence of Tartrate Ligand Coordination over Luminescence Properties of Chiral Lanthanide-Based Metal–Organic Frameworks
; ; ; ; ; ; ; Seco Botana, José Manuel; San Sebastián Larzabal, Eider ; (MDPI, 2022-11-13)
The present work reports on a detailed discussion about the synthesis, characterization, and luminescence properties of three pairs of enantiopure 3D metal–organic frameworks (MOFs) with general formula {[Ln2(L/D-tart)3( ... -
Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties
; Matxain Beraza, Jon Mattin; ; (MDPI, 2013-11-14)
TM@ZniSi nanoclusters have been characterized by means of the Density Functional Theory, in which Transition Metal (TM) stands from Y to Cd, and i = 12 and 16. These two nanoclusters have been chosen owing to their highly ... -
Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS
; Matxain Beraza, Jon Mattin; ; (RSC, 2012-06-08)
Hollow CdS nanoclusters were predicted to trap alkali metals and halogen atoms inside their cavity. Furthermore, electron affinities (EA) of endohedrally halogen doped clusters and ionization potentials (IE) of endohedrally ... -
Structure and Stability of the Endohedrally Doped (X@CdS) X=Na,K,Cl,Br Nanoclusters.
; Matxain Beraza, Jon Mattin; ; (ACS, 2010-01-27)
Endohedral (X@CdiSi)q=0,±1 structures have been characterized by means of the density functional theory with X being alkali metals such as Na and K or halogens such as Cl and Br and with i = 4, 9, 12, 15, 16. These ... -
Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures, i = 12, 16
; ; Matxain Beraza, Jon Mattin; (ACS, 2011-03-31)
The thermal stability of first-row transition-metal-doped TM@ZniSi nanoclusters, in which TM stands for the first-row transition metals from Sc to Zn and i = 12, 16, has been analyzed for the two lowest-lying spin states ... -
Unexpected trends in halogen-bond based noncovalent adducts
(RSC, 2012-06-14)Unexpected trends in the strengths of halogen-bond based adducts of CY3I (Y = F, Cl, Br, I) with two typical Lewis bases (chloride and trimethylamine) show that the halogen-bond donor strength (Lewis acidity) of a compound ...