Thema
NBO analysis
8
DFT calculations
5
NMR tensors
4
Harmine
3
NMR shielding tensors
3
NQR frequencies
3
NQR spectroscopy
3
Tirapazamine (TPZ)
3
Camptothecin
2
Camptothecin (CPT) derivatives
2
DFT
2
Journal Article
2
NBO interpretation
2
NQR Parameters
2
NQR parameters
2
Natural bond orbital (NBO) analysis
2
Nuclear quadrupole resonance (NQR)
2
Penicillin
2
XT3Z54Z28A
2
harmaline
2
harmine
2
substituent effect
2
thermochemical properties
2
tirapazamine
2
β-carboline derivatives
2
Antineoplastic Agents
1
Antineoplastic Agents, Phytogenic
1
GA-MLR
1
Leave-One-Out Cross-Validation
1
Leave-One-Out cross-validation
1
MLR
1
QSAR
1
QSPR
1
genetic algorithm
1
molar refractivity
1
molecular descriptors
1
moleculardescriptors
1
polarizability
1
thermodynamic properties.
1
van der Waals surface
1
van der Waals volume.
1