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Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes.
Eliseo Ruiz
Joan Cano
Santiago Alvarez
Pere Alemany
Published in:
J. Comput. Chem. (1999)
Keyphrases
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symmetry detection
critical points
information exchange
information retrieval
state transition
high temperature
real world
website
steady state
constraint programming
share information
calculation method
bilateral symmetry