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New procedure to evaluate aromaticity at the density functional theory, Hartree-Fock, and post-self-consistent field levels.
Peng Bao
Zhong-Heng Yu
Published in:
J. Comput. Chem. (2011)
Keyphrases
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theoretical framework
theoretical basis
globally optimal
mathematical theory
hartree fock
data sets
multiscale
evolutionary algorithm
computational model
theoretical foundation
information theory
abstraction levels
functional properties
functional analysis
theoretical perspectives