Publicaciones en colaboración con investigadoras/es de University of Erlangen-Nuremberg (11)

2007

  1. Description of high-spin restricted open-shell molecules with the Piris natural orbital functional

    International Journal of Quantum Chemistry, Vol. 107, Núm. 1, pp. 1-11

2006

  1. A new approach for the two-electron cumulant in natural orbital functional theory

    International Journal of Quantum Chemistry, Vol. 106, Núm. 5, pp. 1093-1104

  2. Calculation of vertical ionization potentials with the Piris natural orbital functional

    Journal of Molecular Structure: THEOCHEM, Vol. 770, Núm. 1-3, pp. 45-49

2005

  1. A natural orbital functional study for the electric response properties of molecules

    Journal of Theoretical and Computational Chemistry, Vol. 4, Núm. 4, pp. 1165-1173

  2. Assessment of a new approach for the two-electron cumulant in natural-orbital-functional theory

    Journal of Chemical Physics, Vol. 123, Núm. 21

  3. Natural orbital functional for correlation in polymers

    International Journal of Quantum Chemistry, Vol. 102, Núm. 1, pp. 90-97

  4. Natural orbital functional theory: Ionization potentials, equilibrium geometries and vibrational frequencies

    Journal of Molecular Structure: THEOCHEM, Vol. 719, Núm. 1-3, pp. 63-67

2004

  1. Dynamic (hyper)polarizability calculations for polymers with linear and cyclic π-conjugated elementary cells

    Synthetic Metals, Vol. 141, Núm. 3, pp. 277-280

  2. Natural Orbital Functional Approach: Calculation of Dielectric Properties in Molecules

    International Journal of Quantum Chemistry, Vol. 97, Núm. 4, pp. 827-831

2003

  1. One-particle density matrix functional for correlation in molecular systems

    International Journal of Quantum Chemistry, Vol. 94, Núm. 6, pp. 317-323

2000

  1. The improved Bardeen-Cooper-Schrieffer method in polymers

    Journal of Chemical Physics, Vol. 112, Núm. 18, pp. 8187-8190