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Molecular electrostatic potential and "atoms-in-molecules" analyses of the interplay between π-hole and lone pair···π/X-H···π/metal···π interactions.
Antonio Bauzá
Saikat Kumar Seth
Antonio Frontera
Published in:
J. Comput. Chem. (2018)
Keyphrases
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molecular interactions
van der waals
fluidized bed
molecular structures
virtual screening
statistical analysis
linear combination
molecular structure
information systems
knowledge base
case study
three dimensional
grain size
high temperature