List of Publications 2001 |
Through-Bond and Through-Space JFF Spin-Spin Coupling in Peridifluoronaphtalenes: Accurate DFT Evaluation of the Four Contributions Juan E. Peralta, Verónica Barone, Rubén H. Contreras, Daniel G. Zaccari and James P. Snyder J. Am. Chem. Soc. 123, 9162-9163 (2001) pdf |
FPT-DFT Calculation of the Spin-Dipolar Contribution to NMR Spin-Spin Coupling Constants J. E. Peralta, V. Barone, M. C. Ruiz de Azúa and R. H. Contreras Molecular Physics 99, 655-661 (2001) pdf |
Solvent Effects of Oxygen-17 Chemical Shifts in Methyl Formate:
Linear Solvation Shift Relationships D. G. de Kowalewski, R. H. Contreras, E. Díez, J. Casanueva, J. San Fabián, A. L. Esteban and M. P. Galache J. Magn. Reson. 148, 1-10 (2001) |
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 V. Barone, J. E. Peralta and R. H. Contreras J. Comput. Chem. 22, 1615-1 pdf |
Natural J Coupling (NJC) Analysis of the Electron Lone Pair Effect on NMR Couplings. 1: The Lone Pair Orientation Effect of an a-nitrogen Atom on 1J(C,C) Couplings V. Barone, J. E. Peralta, R. H. Contreras, A. V. Sosnin and L. B. Krivdin Magn. Reson. Chem. 39, 600-606 (2001) pdf |
Vicinal NMR Proton-Proton Coupling Constants. An NBO Analysis A. L. Esteban, M. P. Galache, F. Mora, E. Díez, J. Casanueva, J. San Fabián, V. Barone, J. E. Peralta and R. H. Contreras J. Phys. Chem. A 105, 5298-5303 (2001) pdf |
C-H Bond Shortening Upon Hydrogen Bond Formation: The Influence of an Electric Field A. Masunov, J. J. Dannenberg and R. H. Contreras J. Phys. Chem. A 105, 4737-4740 (2001) pdf |
Finite perturbation theory-density functional theory calculation
of the spin-dipolar contribution to NMR spin-spin coupling constants. Peralta, J.E.; Barone, V.; Ruiz De Azua, M.C.; Contreras, R.H. Molecular Physics, 99(8), 655-661.(2001) pdf |
Finite perturbation theory-density functional theory calculation
of the spin-dipolar contribution to NMR spin-spin coupling constants. Peralta,J.E.;Barone,V.;Ruiz De Azua,M.C.;Contreras,R.H. Molecular Physics,99(8), 655-661.(2001) pdf |