|
bond theory |
4 |
|
metal–metal closed-shell interaction |
4 |
|
pauli repulsion |
4 |
|
cluster assembly |
3 |
|
gold nanoclusters |
3 |
|
homologues |
3 |
|
ligands |
3 |
|
phosphine ligands |
3 |
|
phosphorescence |
3 |
|
platinum |
3 |
|
structural defects |
3 |
|
chemical ligation |
2 |
|
chemical protein synthesis |
2 |
|
electron correlation |
2 |
|
first-principles |
2 |
|
peptide desulfurization |
2 |
|
peptides |
2 |
|
proteins |
2 |
|
ab initio calculation |
1 |
|
actinides |
1 |
|
adult |
1 |
|
amorphous semiconductor |
1 |
|
ao-driven |
1 |
|
article |
1 |
|
bib o 3 6 |
1 |
|
charge carrier doping |
1 |
|
charge carrier hopping |
1 |
|
chemical stability |
1 |
|
cohesive energy |
1 |
|
computational modelling |
1 |
|
coop |
1 |
|
core-polarization potentials |
1 |
|
crystal orbital |
1 |
|
density functional theory |
1 |
|
dft |
1 |
|
dipole moment |
1 |
|
distortion of p-p bonds |
1 |
|
dmrg-casscf |
1 |
|
ecosystem |
1 |
|
electronic structure theory |
1 |
|
equation of motion |
1 |
|
equation-of-states |
1 |
|
excited state |
1 |
|
explicitly correlated coupled-cluster |
1 |
|
fe(ii)-porphine |
1 |
|
gas molecule adsorption kinetics |
1 |
|
gas sensor |
1 |
|
harmonic phononic frequency |
1 |
|
information science |
1 |
|
lanthanide sesquioxide |
1 |
|
lanthanides |
1 |
|
lnb o 3 6 |
1 |
|
low-rank wavefunction |
1 |
|
machine learning |
1 |
|
no 2 detection |
1 |
|
optical property |
1 |
|
pseudopotential |
1 |
|
pseudopotentials |
1 |
|
q-chem |
1 |
|
quantum chemistry |
1 |
|
quantum machine learning |
1 |
|
response theory |
1 |
|
second order casscf |
1 |
|
software |
1 |
|
tribismuth borate |
1 |
|
trifluorides |
1 |
|
valence basis set |
1 |
|
valence basis sets |
1 |
|
vibrational mode |
1 |
