| List of Publications 1999 |
| Methyl b
substituent effect on 17O chemical shifts in two-coordinated
oxygen atoms: DFT GIAO and NBO, and experimental studies J. E. Peralta, R. H. Contreras, O. E. Taurián, F. S. Ortíz, D. G. de Kowalewski and V. J. Kowalewski Magn. Reson. Chem., 37, 31-35 (1999) pdf |
| Intramolecular electric
field effect on a 1J(CH) NMR spin-spin coupling constant. An
experimental and theoretical study D. G. de Kowalewski, V. J. Kowalewski, J. E. Peralta, G. Eskuche, R. H. Contreras, .A. L. Esteban, M. P. Galache and E. Díez Magn. Reson. Chem., 37, 227-231 (1999) pdf |
| DFT-GIAO and NBO
studies of the origin of 19F shielding effects in alkyl fluorides W. Adcock, D. Lünsmann, J. E. Peralta and R. H. Contreras Magn. Reson. Chem., 37, 167-172 (1999) pdf |
| Natural Bond Orbitals
analysis of C-H...O interactions in NCH/H2O and NCH/OCH2,
and their effect on nuclear magnetic shielding constants J. E. Peralta, M. C. Ruiz de Azúa and R. H. Contreras J. Mol. Struct. Theochem, 491,23-31 (1999) pdf |
| Effect of Intramolecular
Interaction Between Polar and Polarizable Bonds on13C Shielding Constants in Different Conformations of 2-methoxy- and 2-vinyloxynaphthalene Molecules: an Ab Initio Study A. V. Afonin, M. B. Ferraro, R. H. Contreras and J. C. Facelli Russian Chemical Bulletin 48 1054-1058 (1999) |
| Implementation of Atomic Basis Set Composed of
1s Gaussian and 1s Slater-Type Orbitals to Carry Out Quantum Mechanics Molecular Calculations J. C. Cesco, C. C. Denner, G. O. Giubergia, A. E. Rosso, J. E. Pérez, F. S. Ortiz, O. E. Taurian and R. H. Contreras J. Comput. Chem. 20, 604-609 (1999) |