Listar Artículos de revista - Aldizkari artikuluak por autor "Peláez, Daniel"
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CASPT2 study of the electronic structure and photochemistry of protonated N-nitrosodimethylamine (NDMA-H+) at 453 nm
Soto, Juan; Peláez, Daniel; Algarra González, Manuel (American Institute of Physics, 2023) Artículo / ArtikuluaIn this work, we have studied the photodissociation of the protonated derivatives of N-nitrosodimethylamine [(CH3)2N–NO] with the CASPT2 method. It is found that only one of the four possible protonated species of the ... -
Nitrene formation is the first step of the thermal and photochemical decomposition reactions of organic azides
Soto, Juan; Algarra González, Manuel; Peláez, Daniel (Royal Society of Chemistry, 2022) Artículo / ArtikuluaIn this work, the decomposition of a prototypical azide, isopropyl azide, both in the ground and excited states, has been investigated through the use of multiconfigurational CASSCF and MS-CASPT2 electronic structure ...