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Chemical shift
10
"The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water" (2018) Caputo, M.C.; Provasi, P.F.; Sauer, S.P.A. Theoretical Chemistry Accounts. 137(7)
"Cu and/or Ni catalysts over CePr oxide for the water gas shift reaction: an experimental study, kinetic fitting and reactor simulation" (2017) Poggio-Fraccari, E.; Giunta, P.; Baronetti, G.; Mariño, F. Reaction Kinetics, Mechanisms and Catalysis. 121(2):607-628
"Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: A comparison of three relativistic computational methods" (2011) Arcisauskaite, V.; Melo, J.I.; Hemmingsen, L.; Sauer, S.P.A. Journal of Chemical Physics. 135(4)
"Ethanol steam reforming over Rh(1%)MgAl2O4/Al 2O3: A kinetic study" (2010) Graschinsky, C.;Laborde, M.;Amadeo, N. (...)Duprez, D. Industrial and Engineering Chemistry Research. 49(24):12383-12389
"Qualitative study of substituent effects on NMR15N and 17O chemical shifts" (2009) Contreras, R.H.;Llórente, T.;Pagola, G.I. (...)Tormena, C.F. Journal of Physical Chemistry A. 113(36):9874-9880
"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
"Experimental and theoretical study of the proton methoxy chemical shifts of substituted 3,4-dimethoxyphenethylamines and maleimide/phthalimide derivatives" (2008) Vitale, A.A.;Stahl, A.E.;Cecilia dos Santos Claro, P. (...)Jubert, A.H. Journal of Molecular Structure. 881(1-3):167-174
"Ab initio study of NMR 15N chemical shift differences induced by Ca2+ binding to EF-hand proteins" (2004) Biekofsky, R.R.;Turjanski, A.G.;Estrin, D.A. (...)Pastore, A. Biochemistry. 43(21):6554-6564