MARIA ALICIA TORRE GARCIA-rekin lankidetzan egindako argitalpenak (106)

2019

  1. Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands

    Inorganic Chemistry, Vol. 58, Núm. 4, pp. 2550-2557

  2. Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions

    Journal of Chemical Physics, Vol. 150, Núm. 16

  3. Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism

    Journal of Chemical Physics, Vol. 151, Núm. 15

2018

  1. An orbital localization criterion based on the topological analysis of the electron localization function at correlated level

    International Journal of Quantum Chemistry, Vol. 118, Núm. 14

  2. Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions

    Journal of Chemical Physics, Vol. 148, Núm. 2

  3. Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework

    Advances in Quantum Chemistry (Academic Press Inc.), pp. 315-332

  4. Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands

    Inorganic Chemistry, Vol. 57, Núm. 13, pp. 7763-7769

  5. Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N -representability conditions

    Journal of Chemical Physics, Vol. 149, Núm. 19

2017

  1. Analysis of molecular and (di)atomic dual-descriptor functions and matrices

    Journal of Molecular Modeling, Vol. 23, Núm. 6

  2. Determination of exchange coupling constants in linear polyradicals by means of local spins

    Theoretical Chemistry Accounts, Vol. 136, Núm. 3

2016

  1. Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach

    ChemPhysChem, pp. 2881-2889

  2. Erratum to: Toward (car)borane-based molecular magnets (Theor Chem Acc, 134, 9, (2015), 10.1007/s00214-014-1611-5)

    Theoretical Chemistry Accounts

  3. Molecular magnetism in closo -azadodecaborane supericosahedrons

    Molecular Physics, Vol. 114, Núm. 3-4, pp. 400-406

  4. Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods

    Theoretical Chemistry Accounts, Vol. 135, Núm. 6

  5. Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment

    Journal of Chemical Physics, Vol. 145, Núm. 1

  6. Toward (car)borane-based molecular magnets

    9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014)

2015

  1. A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach

    Theoretical Chemistry Accounts, Vol. 134, Núm. 7

  2. Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology

    Theoretical Chemistry Accounts, Vol. 134, Núm. 3

  3. Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study

    Journal of Mathematical Chemistry, Vol. 53, Núm. 1, pp. 236-249

  4. Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions

    Journal of Chemical Physics, Vol. 143, Núm. 10