| MPI |
the molecular polarity index of AA molecules |
| μ |
the dipole moment of AA molecules |
| V |
volume of fragments
after removing HOOC–CH–NH2/1 of AA molecules |
| L |
chain length of
AA molecules |
| M |
relative molecular mass of AA molecules |
| q |
the charge of the N, S, or O atom
connected to Au3
|
| H–L |
the HOMO–LUMO gap of AA molecules |
|
PS
|
the proportion
of S atoms in AA molecules |
|
PO
|
the proportion of O atoms in AA molecules |
|
PC
|
the
proportion of C atoms in AA molecules |
|
PN
|
the proportion of N atoms in
AA molecules |
|
nO
|
the number of O atoms in AA molecules |
|
nN
|
the number of
N atoms in AA molecules |
|
nS
|
the number of S atoms in AA molecules |
|
nC
|
the
number of C atoms in AA molecules |
|
RN/O
|
the number ratio of N atoms
and O atoms in AA molecules |
|
RC/O
|
the number ratio of C atoms and O atoms
in AA molecules |
