TY  - JOUR 
AU  - Ortega Álvarez, Pablo
AU  - Gil-Guerrero, Sara
AU  - Veselinova Marinova, Anzhela
AU  - Zanchet, A.
AU  - González Sánchez, Lola
AU  - García Jambrina, Pablo
AU  - Sanz-Sanz, Cristina
PY  - 2021
SN  - 0021-9606
UR  - http://hdl.handle.net/10366/146764
AB  - [EN]In spite of being spin-forbidden, some enzymes are capable of catalyzing the incorporation of O2(Σg−3Σg−3) to organic substrates without needing any cofactor. It has been established that the process followed by these enzymes starts with the...
LA  - eng
KW  - Triplet state
KW  - Full configuration interaction
KW  - Density functional theory
KW  - Configuration interaction
KW  - Correlation-consistent basis sets
KW  - Minimum energy path problem
KW  - Potential energy surfaces
KW  - Potential energy barrier
TI  - Multi- and single-reference methods for the analysis of multi-state peroxidation of enolates
DO  - 10.1063/5.0046906
T2  - The Journal of Chemical Physics
VL  - 154
M2  - 144303
ER  -