Publicacións nas que colabora con Luis Carballeira Ocaña (29)

2010

  1. Contributions from orbital-orbital interactions to nucleus-independent chemical shifts and their relation with aromaticity or antiaromaticity of conjugated molecules

    Chemical Physics Letters, Vol. 491, Núm. 4-6, pp. 224-229

2008

  1. Problemas de espectroscopía molecular

    Oleiros, La Coruña : Netbiblo, D.L. 2008

  2. Theoretical study of the electronic and hyperfine structures of the HSO and SOH radicals

    Journal of Molecular Structure: THEOCHEM, Vol. 855, Núm. 1-3, pp. 27-33

2007

  1. Theoretical study of the electronic structure of HXY/XYH radicals (X=C, Si;Y=Q,S)

    Journal of Chemical Physics, Vol. 127, Núm. 16

2005

  1. A theoretical study of the SiCNH isomers

    Chemical Physics, Vol. 313, Núm. 1-3, pp. 1-15

2004

  1. Theoretical study of the electronic structure of CnS(n=1-6) thiocumulenes

    Journal of Chemical Physics, Vol. 121, Núm. 21, pp. 10447-10455

2002

  1. Theoretical study of pyrrolidine: Revised conformational energies and vibrational assignments

    Journal of Physical Chemistry A, Vol. 106, Núm. 15, pp. 3873-3884

2001

  1. A theoretical study of the S + C2H reaction: Potential energy surfaces and dynamics

    Journal of Physical Chemistry A, Vol. 105, Núm. 19, pp. 4716-4725

  2. A theoretical study of the low-lying electronic states of SC3

    Chemical Physics Letters, Vol. 343, Núm. 1-2, pp. 105-112

  3. Role of the Anomeric Effect in Methanediamines in the Gas Phase and Aqueous Solutions

    Journal of Computational Chemistry, Vol. 22, Núm. 2, pp. 135-150

2000

  1. Ab initio study and NBO interpretation of the anomeric effect in CH2(XH2)2 (X = N, P, As) compounds

    Journal of Physical Chemistry A, Vol. 104, Núm. 41, pp. 9362-9369

  2. An Ab Initio Interpretation in Gas Phase and Aqueous Solution of the Generalized Anomeric Effect in R - O - CR2 - NR2 (R = H, CH3)

    Journal of Computational Chemistry, Vol. 21, Núm. 6, pp. 462-477

1998

  1. Ab initio conformational analysis of α-aminoaldehydes and α-aminoketones in the gas phase and in aqueous solution

    Journal of Molecular Structure: THEOCHEM, Vol. 453, Núm. 1-3, pp. 233-245

  2. Ab initio study of the pseudorotation and conformational stability of pyrrolidine

    Journal of the Chemical Society. Perkin Transactions 2, pp. 1339-1345

  3. Influence of calculation level and effect of methylation on axial/equatorial equilibria in piperidines

    Journal of Computational Chemistry, Vol. 19, Núm. 8, pp. 961-976

1997

  1. Ab Initio Study of the Axial/Equatorial Equilibrium in N- and O-Containing Rings in Gas Phase and Aqueous Solution: 1-Oxa-3-aza-, 1-Oxa-3,5-diaza-, 1,3-Dioxa-5-azacyclohexanes and N-Methyl Derivatives

    Journal of Organic Chemistry, Vol. 62, Núm. 18, pp. 6144-6151

  2. Ab initio study of the pseudorotation and conformational stability of pyrrolidine

    Journal of the Chemical Society. Perkin Transactions 2, pp. 1339-1345

1996

  1. Ab initio studies of molecules with N-C-C=O units. Part 2. 1-amino-2-propanone, 2-methylaminoethanal and 2-aminopropanal

    Journal of Molecular Structure: THEOCHEM, Vol. 360, Núm. 1-3, pp. 145-156

  2. Influence of water in the tautomerism of 2,2′-bipyridine-3,3′-diol

    Journal of Molecular Structure: THEOCHEM, Vol. 368, Núm. 1-3 SPEC. ISS., pp. 17-25

1995

  1. Ab initio studies of molecules with N-C-C=O units. Monomethylated derivatives of 2-aminoethanal

    E.C.C.C. 1 COMPUTATIONAL CHEMISTRY