Publications (296) Publications de Jesús María Ugalde Uribe-Etxebarria

2024

  1. Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

    Chemical Science, Vol. 15, Núm. 16, pp. 6151-6159

  2. Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity

    Communications Physics, Vol. 7, Núm. 1

  3. Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 16, pp. 12619-12627

2023

  1. Aufbau principle and singlet-triplet gap in spherical Hooke atoms

    International Journal of Quantum Chemistry, Vol. 123, Núm. 3

  2. Few electron systems confined in Gaussian potential wells and connection to Hooke atoms

    International Journal of Quantum Chemistry, Vol. 123, Núm. 5

  3. Foreword, large techno social systems: emergence of social welfare techno systems

    Revista internacional de los estudios vascos = Eusko ikaskuntzen nazioarteko aldizkaria = Revue internationale des ètudes basques = International journal on Basque studies, RIEV, Vol. 68, Núm. 2, pp. 11-20

  4. Natural orbital functional theory studies of all-metal aromaticity: The Al3−anion

    Advances in Quantum Chemistry (Academic Press Inc.), pp. 229-248

2022

  1. A Chirality-Based Quantum Leap

    ACS Nano, Vol. 16, Núm. 4, pp. 4989-5035

  2. Electron delocalization in clusters

    Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications (Elsevier), pp. 19-39

  3. 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

    ChemPhysChem, Vol. 23, Núm. 5

  4. Influence of Tartrate Ligand Coordination over Luminescence Properties of Chiral Lanthanide-Based Metal–Organic Frameworks

    Nanomaterials, Vol. 12, Núm. 22

  5. Introduction: artificial intelligence its potential and limits

    Revista internacional de los estudios vascos = Eusko ikaskuntzen nazioarteko aldizkaria = Revue internationale des ètudes basques = International journal on Basque studies, RIEV, Vol. 67, Núm. 2, pp. 1-10

  6. Magnetoresistive Single-Molecule Junctions: the Role of the Spinterface and the CISS Effect

    Israel Journal of Chemistry, Vol. 62, Núm. 11-12

2021

  1. Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation

    Theoretical Chemistry Accounts, Vol. 140, Núm. 6

  2. Extended enantiopure ortho -phenylene ethylene (o -OPE)-based helical systems as scaffolds for supramolecular architectures: A study of chiroptical response and its connection to the CISS effect

    Organic Chemistry Frontiers, Vol. 8, Núm. 18, pp. 5071-5086

2020

  1. An Ideal Spin Filter: Long-Range, High-Spin Selectivity in Chiral Helicoidal 3-Dimensional Metal Organic Frameworks

    Nano Letters, Vol. 20, Núm. 12, pp. 8476-8482

  2. Enantiospecific Response in Cross-Polarization Solid-State Nuclear Magnetic Resonance of Optically Active Metal Organic Frameworks

    Journal of the American Chemical Society, Vol. 142, Núm. 42, pp. 17989-17996

  3. Field-Mediated Chirality Information Transfer in Molecule-Nanoparticle Hybrids

    Journal of Physical Chemistry C, Vol. 124, Núm. 2, pp. 1560-1565

2019

  1. Advances in approximate natural orbital functional theory

    Advances in Quantum Chemistry (Academic Press Inc.), pp. 155-177

  2. Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon-Sulfur [n]Helicenes

    ChemPhotoChem, Vol. 3, Núm. 9, pp. 770-777