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How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder.
Amir Karton
Published in:
J. Comput. Chem. (2017)
Keyphrases
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higher order
special case
frequency domain
statistical analysis
energy function
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neural network
data mining
decision trees
high quality
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lower bound
markov random field
level set
graph cuts
discrete fourier transform