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Linking reaction mechanisms and quantum chemistry: An ontological approach.
Feroz Farazi
Nenad B. Krdzavac
Jethro Akroyd
Sebastian Mosbach
Angiras Menon
Daniel Nurkowski
Markus Kraft
Published in:
Comput. Chem. Eng. (2020)
Keyphrases
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chemical reactions
knowledge representation
building blocks
database
context dependent
ontological framework
computer vision
information systems
decision trees
expert systems
knowledge management
organic chemistry