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Contreras, Rubén Horacio
139
Molecular Physics
7
"Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor" (1997) Giribet, C.G.; Demarco, Ma.D.; Ruiz De Azúa, M.C.; Contreras, R.H. Molecular Physics. 91(1):105-112
"Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants" (2001) Peralta, J.E.; Barone, V.; Ruiz de Azúa, M.C.; Contreras, R.H. Molecular Physics. 99(8):655-661
"The spin—orbit/Fermi contact effect on 13C substituent chemical shifts in 1-halo-bicyclo[1.1.1]pentanes" (2003) Barone, V.; Contreras, R.H.; Díez, E.; Esteban, A. Molecular Physics. 101(9):1297-1301
"NMR J(C,C) scalar coupling analysis of the effects of substituents on the keto-enol tautomeric equilibrium in 2-OH-n-X-pyridines. An experimental and DFT study" (2004) De Kowalewski, D.G.; Contreras, R.H.; Díez, E.; Esteban, A. Molecular Physics. 102(23-24):2607-2615
"Prediction of vicinal proton-proton coupling constants 3J HH from density functional theory calculations" (2005) Díez, E.;Casanueva, J.;San Fabián, J. (...)Contreras, R.H. Molecular Physics. 103(9):1307-1326
"Transmission mechanisms of NMR long-range J(13C,19F) scalar couplings in 1-F,4-X-cubanes: A DFT and experimental study" (2006) Contreras, R.H.;ESTEBANz, Á.L.;Díez, E. (...)Della, E.W. Molecular Physics. 104(4):485-492
"Vibrational contributions to vicinal proton-proton coupling constants3JHH" (2010) Esteban, A.L.;Díez, E.;Galache, M.P. (...)Contreras, R.H. Molecular Physics. 108(5):583-595