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DFT and MP2 molecular orbital determination of OH-toluene-O2 isomeric structures in the atmospheric oxidation of toluene.
Isidoro García-Cruz
Miguel Castro
Annik Vivier Bunge
Published in:
J. Comput. Chem. (2000)
Keyphrases
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molecular structure
frequency domain
three dimensional
discrete fourier transform
database
structural features
real time
data sets
genetic algorithm
case study
similarity measure
expert systems
fourier transform
molecular dynamics
chemical reactions