2001 |
4 | EE | Verónica Barone,
Juan E. Peralta,
Rubén H. Contreras:
NMR 3J(C1, H3) couplings in 1-X-bicyclo[1.1.1]pentanes. FPT-DFT and NBO studies of hyperconjugative interactions and heavy atom substituent effects.
Journal of Computational Chemistry 22(14): 1615-1621 (2001) |
1999 |
3 | EE | Juan C. Cesco,
Claudia C. Denner,
Graciela O. Giubergia,
Ana E. Rosso,
Jorge E. Pérez,
F. S. Ortiz,
Oscar E. Taurian,
Rubén H. Contreras:
Implementation of atomic basis set composed of 1s Gaussian and 1s Slater-type orbitals to carry out quantum mechanics molecular calculations.
Journal of Computational Chemistry 20(6): 604-609 (1999) |
1998 |
2 | EE | C. G. Giribet,
M. C. Ruiz de Azúa,
S. B. Gómez,
E. L. Botek,
Rubén H. Contreras,
W. Adcock,
E. W. Della,
A. R. Krstic,
I. J. Lochert:
C3(SINGLE BOND)M Bond contribution to polarizability tensor and 3J(C1M) NMR coupling constant in 1-X-3-M-bicyclo[1.1.1]pentanes.
Journal of Computational Chemistry 19(2): 181-188 (1998) |
1995 |
1 | | Juan C. Cesco,
Claudia C. Denner,
Ana E. Rosso,
Jorge E. Pérez,
F. S. Ortiz,
Rubén H. Contreras,
C. G. Giribet,
M. C. Ruiz de Azúa:
Numerical Evaluation of Three- and Four- Center Bielectronic Integrals Using Exponential- Type Atomic Orbitals.
Journal of Computational Chemistry 16(12): 1507-1512 (1995) |