Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car–Parrinello Molecular Dynamics and Electronic Structure Inspection

. 2021 May 14;22(10):5220. doi: 10.3390/ijms22105220

CDFT	Constrained Density Functional Theory
CPMD	Car–Parrinello Molecular Dynamics
DFT	Density Functional Theory
ELF	Electron Localization Function
HB	Hydrogen bond
HBQ	10-hydroxybenzo[h]quinoline
Pmf	Potential of mean force