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A model electronic Hamiltonian to describe low-lying d-d and metal-to-ligand charge-transfer excited states of [Fe(bpy)3]2+.
Satoru Iuchi
Nobuaki Koga
Published in:
J. Comput. Chem. (2021)
Keyphrases
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computational model
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probabilistic model
management system
learning algorithm
parameter estimation
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objective function
prior knowledge
cost function
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conceptual model
finite element