RASPT2 study of the valence excited states of an iron-porphyrin-carbonyl model complex.

Nadia Ben Amor Marie-Catherine Heitz

Published in: J. Comput. Chem. (2019)

Keyphrases

study proposes
high level
experimental data
simulation study
theoretical foundation
parameter estimation
computational model
mathematical model
machine learning
probabilistic model
management system
theoretical analysis
theoretical framework
computational models
empirical data