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