Browsing QF-Artigos by Author "876950ec-aa42-441c-8259-30b0105e71c9"
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Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals
Ferro Costas, David; Martínez Núñez, Emilio; Rodríguez Otero, Jesús; Cabaleiro Lago, Enrique Manuel; Estévez, Carlos M.; Fernández Rodríguez, Berta; Fernández Ramos, Antonio; Vázquez Rodríguez, Saulo Angel (American Chemical Society, 2018-05-15)The potential energy surface involved in the thermal decomposition of 1-propanol radicals was investigated in detail using automated codes (tsscds2018 and Q2DTor). From the predicted elementary reactions, a relevant reaction ...