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Assessment of a variety of dispersion-corrected density functional theory calculations used in molecular crystal structure prediction.
Bernd Doser
Marcus A. Neumann
Published in:
J. Cheminformatics (2012)
Keyphrases
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theoretical framework
protein function prediction
three dimensional
wide variety
prediction accuracy
real world
probabilistic model
computational model
regression model
structural information
theoretical basis
general theory
assessment process