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Spin-spin coupling constants
16
"The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2" (2018) Pagola, G.I.; Larsen, M.A.B.; Ferraro, M.; Sauer, S.P.A. Journal of Computational Chemistry. 39(31):2589-2600
"Revisiting NMR through-space J FF spin-spin coupling constants for getting insight into proximate F-F interactions" (2014) Contreras, R.H.; Llorente, T.; Ducati, L.C.; Tormena, C.F. Journal of Physical Chemistry A. 118(27):5068-5075
"Unusual through-space, TS, pathway for the transmission of JFHf coupling: 2-fluorobenzaldehyde study case" (2013) Favaro, D.C.; Contreras, R.H.; Tormena, C.F. Journal of Physical Chemistry A. 117(33):7939-7945
"Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings" (2012) Ducati, L.C.; Contreras, R.H.; Tormena, C.F. Journal of Physical Chemistry A. 116(20):4930-4933
"Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study" (2012) Kjær, H.;Nielsen, M.R.;Pagola, G.I. (...)Sauer, S.P.A. Journal of Computational Chemistry. 33(23):1845-1853
"Critical analysis of the through-space transmission of NMR J FH spin-spin coupling constants" (2012) Contreras, R.H.; Ducati, L.C.; Tormena, C.F. International Journal of Quantum Chemistry. 112(19):3158-3163
"Experimental, SOPPA(CCSD), and DFT analysis of substitutent effects on NMR 1 JCF coupling constants in fluorobenzene derivatives" (2011) Vilcachagua, J.D.;Ducati, L.C.;Rittner, R. (...)Tormena, C.F. Journal of Physical Chemistry A. 115(7):1272-1279
"Effect of electronic interactions on NMR 1JCF and 2JCF couplings in cis- and trans-4-t-butyl-2- fluorocyclohexanones and their alcohol derivatives" (2011) Anizelli, P.R.; Favaro, D.C.; Contreras, R.H.; Tormena, C.F. Journal of Physical Chemistry A. 115(22):5684-5692
"NMR spin-spin coupling constants and hyperconjugative interactions" (2010) Contreras, R.H.;Suardíaz, R.;Pérez, C. (...)De La García Vega, J.M. International Journal of Quantum Chemistry. 110(3):532-539
"Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs" (2010) Contreras, R.H.;Gotelli, G.;Ducati, L.C. (...)Tormena, C.F. Journal of Physical Chemistry A. 114(2):1044-1051
"NMR chemical shielding and spin-spin coupling constants of liquid NH 3: A systematic investigation using the sequential QM/MM method" (2009) Gester, R.M.;Georg, H.C.;Canuto, S. (...)Provasi, P.F. Journal of Physical Chemistry A. 113(52):14936-14942
"Analysis of the electronic origin of the1JCH spin-spin coupling trend in 1-X-cyclopropanes: Experimental and DFT study" (2008) Neto, Á.C.;Dos Santos, F.P.;Contreras, R.H. (...)Tormena, C.F. Journal of Physical Chemistry A. 112(46):11956-11959
"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
"DFT calculation of NMR JFF spin-spin coupling constants in fluorinated pyridines" (2002) Barone, V.; Peralta, J.E.; Contreras, R.H.; Snyder, J.P. Journal of Physical Chemistry A. 106(23):5607-5612