Publikationen in Zusammenarbeit mit Forschern von Universidad Autónoma de Madrid (12)

2014

  1. Improvements in DFT calculations of spin-spin coupling constants

    Journal of Chemical Theory and Computation, Vol. 10, Núm. 11, pp. 4938-4949

2000

  1. MCSCF calculations of NMR spin-spin coupling constant of the HF molecule

    Journal of Chemical Physics, Vol. 112, Núm. 9, pp. 4143-4152

1998

  1. Theoretical approach to the photodissociation of CCl2+13

    Journal of Molecular Structure: THEOCHEM, Vol. 426, Núm. 1-3, pp. 289-297

1997

  1. Density functional calculations on Jahn-Teller effect of tetrachloromethane cation

    International Journal of Quantum Chemistry, Vol. 61, Núm. 3, pp. 533-540

1995

  1. Ab initio study of electronic structure and Jahn-Teller effect of tetrachloromethane cation

    Journal of Physical Chemistry, Vol. 99, Núm. 32, pp. 12135-12140

1994

  1. Symmetry breaking and its influence on the correlation energy for CF 4+ and CF 32+ ions

    International Journal of Quantum Chemistry, Vol. 52, Núm. 4, pp. 947-956

1992

  1. Results of the correlation energy functionals versus the wavefunction type

    Journal of Molecular Structure: THEOCHEM, Vol. 254, Núm. C, pp. 1-11

1991

  1. Jahn-Teller effect and dissociation from the ground state of CF4+

    Chemical Physics, Vol. 151, Núm. 3, pp. 335-342

1989

  1. Possibility of finding reliable solid-state tight-binding parameters for the Si-N bond through quantum-chemistry calculations

    Physical Review B, Vol. 39, Núm. 3, pp. 1844-1855

1987

  1. Two-configuration potential energy surface for the Ca + HF → CaF + H reaction

    Chemical Physics, Vol. 114, Núm. 2, pp. 241-249

1979

  1. Relative stability of the2A1 g and2Eg states of the C2H6+ ion

    Theoretica Chimica Acta, Vol. 53, Núm. 4, pp. 377-381

  2. Theoretical study of the ethane ionization spectra within the correlation hole model

    Theoretica Chimica Acta, Vol. 54, Núm. 1, pp. 53-58