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Sílvia Simon, Mariona Sodupe, Joan Bertran
Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis
Theor Chem Acc, 2004, 111, 217-222
DOI: 10.1007/s00214-003-0523-6
Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms

JosepMaria Anglada, Emili Besalú, JosepMaria Bofill, Ramon Crehuet
Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane
J. Comput. Chem., 1999, 20, 1130-1137
Ab initio theory, Computational chemistry, Reaction mechanisms

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