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An inexpensive density functional theory-based protocol to predict accurate 19F-NMR chemical shifts.
Enrico Benassi
Published in:
J. Comput. Chem. (2022)
Keyphrases
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high accuracy
data mining
low cost
lightweight
network protocols
high quality
neural network
theoretical framework
formal analysis
molecular level
coloured petri nets
nuclear magnetic resonance
predicting protein
general theory
speech acts
protein structure
computationally efficient