Publications by the researcher in collaboration with MANUELA MERCHAN BONETE (23)

2003

  1. An ab initio study on the mechanism of the atmospheric reaction NH2 + O3 → H2NO + O2

    ChemPhysChem, Vol. 4, Núm. 4, pp. 366-372

1995

  1. Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions - III. First row transition metal atoms

    Theoretica Chimica Acta, Vol. 92, Núm. 3, pp. 149-181

1994

  1. The chemical bonds in CuH, Cu2, NiH, and Ni2 studied with multiconfigurational second order perturbation theory

    The Journal of Chemical Physics, Vol. 101, Núm. 6, pp. 4893-4902

1993

  1. Theoretical Study of the Electronic Spectra of Cyclopentadiene, Pyrrole, and Furan

    Journal of the American Chemical Society, Vol. 115, Núm. 14, pp. 6184-6197

  2. Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene

    Journal of Chemical Physics, Vol. 98, Núm. 4, pp. 3151-3162

1990

  1. Analysis of the CIPSI/DCCI approach to characterize the HF AND F2 single bond

    Chemical Physics, Vol. 141, Núm. 2-3, pp. 285-295

  2. On the dissociation energy of Cu2 and CuH using a differential correlation approach

    Chemical Physics, Vol. 148, Núm. 1, pp. 69-76

  3. Selected dissociation- and correlation-consistent configuration interaction by a perturbative criterion

    The Journal of Chemical Physics, Vol. 93, Núm. 1, pp. 495-501

1989

  1. A MO-CI study on the interaction of copper(I) with methylene: The (CuCH2)+ carbene-like ground state

    Journal of Physical Chemistry, Vol. 93, Núm. 18, pp. 6596-6601

  2. A MO-CI study on the π-coordinated interaction between palladium atom and acetylene

    Molecular Physics, Vol. 66, Núm. 3, pp. 659-668

  3. A Mo-Ci study of the Cu/H2O And Cu+ /H2O systems

    Journal of Molecular Structure: THEOCHEM, Vol. 188, Núm. 1-2, pp. 1-13

1988

  1. A theoretical study of the interaction of acetylene with copper and silver monoions

    Journal of Physical Chemistry, Vol. 92, Núm. 17, pp. 4853-4859

1987

  1. A CI study of the Al/C2H2 and Al/C2H4 π complexes

    Chemical Physics Letters, Vol. 142, Núm. 3-4, pp. 136-141

  2. A Cl study of the CuCO and CuCO+ complexes

    The Journal of Chemical Physics, Vol. 87, Núm. 3, pp. 1690-1700

1986

  1. An ab initio CI study on the rotational barrier of the allyl anion

    Theoretica Chimica Acta, Vol. 69, Núm. 2, pp. 101-106

  2. Pseudopotential ab initio study of σ-complexes between metallic cations and allyl anion: application to propene catalytic partial oxidation mechanism

    Journal of Molecular Catalysis, Vol. 36, Núm. 3, pp. 243-251

1985

  1. A pseudopotential ab initio study of a β-complex between transition metals and allyl anion

    Journal of Molecular Structure: THEOCHEM, Vol. 120, Núm. C, pp. 479-484

  2. A pseudopotential ab initio study on the interaction between propynyl cation and copper monoion

    Journal of Molecular Structure: THEOCHEM, Vol. 120, Núm. C, pp. 485-490

  3. Catalytic role of copper(I) ion on the propargylic transposition. A theoretical study

    Journal of Physical Chemistry, Vol. 89, Núm. 22, pp. 4769-4773

  4. Pseudopotential Ab initio study of allylcopper complex: application to propene catalytic partial oxidation mechanism

    Journal of Molecular Structure: THEOCHEM, Vol. 22, Núm. 1-5, pp. 57-67