DFT (16)
XRD (9)
Docking (4)
Frequency-dependent hyperpolarizability (4)
NLO (4)
Schiff base (4)
DFT levels (3)
Hyperpolarizability (3)
Molecular docking (3)
Pyridine-2-carboxylic acid derivative (3)
Zn(II) complex (3)
4-methoxypyridine-2-carboxylic acid (2)
6-methylpyridine-2-carboxaldehyde (2)
6-Methylpyridine-2-carboxylic acid (2)
alpha-Glucosidase (2)
alpha-glucosidase/docking (2)
azide (2)
Co(II) complex (2)
crystal structure (2)
Crystal structure (2)
Cu/Hg/Cd/Ag/Zn ions (2)
DFT calculations (2)
FT-IR and UV-Vis (2)
Metal ions (2)
NLO properties (2)
Optical properties (2)
Picolinic acid (2)
powder XRD, FTIR and UV-Vis (2)
Pyrazole (2)
spectral elucidation (2)
static/dynamic NLO (2)
TD/DFT methods (2)
α (1)
2, 2'-bipyridyl (1)
2,2 '-dipyridylamine (1)
2,2′-bipyridyl | 6-Bromopicolinic acid | DFT levels | Fluorescence | Static/dynamic NLO | XRD (1)
3,5-Difluoropyridine-2-carboxylic acid | DFT | Manganese | Nonlinear optics | XRD (1)
3-/6-Methylpicolinic acid (1)
3−/6-Methylpicolinic acid | DFT/M06-L, CAM-B3LYP, HSEh1PBE levels | NLO | Spectral characterization | Z-scan | Zn(II) complex (1)
4-Chloro-Pyridine-2-Carboxylic acid (1)
4-Chloro-Pyridine-2-Carboxylic acid | Crystal structure | DFT | Frequency-dependent hyperpolarizability | FT-IR and UV–Vis spectra (1)
4-methoxypyridine-2-carboxylic acid | crystal structure | nonlinear optical property | theoretical study | zinc and nickel complex (1)
4-methoxypyridine-2-carboxylic acid | DFT | Frequency dependent NLO | XRD (1)
5-Difluoropyridine-2-carboxylic acid (1)
5-Methylpyridine-2-carboxylic acid (1)
5-Methylpyridine-2-carboxylic acid | DFT/TDDFT | Molecular docking | NLO | Spectral analysis (1)
6-Bromopicolinic acid (1)
6-Bromopyridine-2-carboxylic acid (1)
6-Bromopyridine-2-carboxylic acid | DFT | Frequency-dependent hyperpolarizability | FT-IR and UV–Vis Spectra | XRD (1)
6-Chloropicolinic acid (1)
6-Chloropyridine-2-carboxylic acid | DFT | molecular docking | NLO | SARS-CoV-2 (1)
6-fluoropyridine-2-carboxylic acid (1)
6-fluoro-pyridine-2-carboxylic acid (1)
6-fluoropyridine-2-carboxylic acid | Ag(I) complex | Frequency-dependent NLO | IR and UV-Vis | X-ray diffraction (1)
6-fluoro-pyridine-2-carboxylic acid | Copper complex | Frequency-dependent hyperpolarizability | FT-IR and UV–Vis, DFT (1)
6-methylpyridine-2-carboxaldehyde | DFT levels | powder XRD, FTIR and UV–Vis | static/dynamic NLO (1)
ADMET (1)
ADMET | Cysteine-curcumin | DFT | DNA binding | Metallointercalator | Molecular docking (1)
Ag(I) complex (1)
alpha-glucosidase and alpha-amylase (1)
alpha-glucosidase inhibition (1)
Aminopyralid (1)
and LUMO | Chalcone derivative | DFT | frequency-dependent NLO | HOMO | static NLO (1)
Anthracene (1)
Antimicrobial activity (1)
Azide (1)
azide | Cu/Hg/Cd/Ag/Zn ions | Schiff base | spectral elucidation | TD/DFT methods | α-glucosidase/docking (1)
Azide | Mn/Ni/Co ions | NLO | Schiff base | Spectral elucidation | TD/DFT levels (1)
B3LYP (1)
B3LYP | Flavonol | NMR | Static and dynamic hyperpolarizability | UV–vis (1)
Biological activity (1)
Biological activity | Co(II) complex | Computational features | Human immunodeficiency virus | Molecular docking (1)
CDK8 inhibition (1)
CDK8 inhibition | DFT calculations | Frequency-dependent hyperpolarizability | Nickel(II) complex | Pyridine-2-carboxylic acid derivative (1)
Chalcone derivative (1)
charge transfer (1)
charge transfer | DFT | NLO properties | XRD (1)
Charge transfer compounds (1)
Charge transfer compounds | DFT | IR and NMR | Static and dynamic NLO (1)
Clopyralid (1)
Co(II) complex | DFT calculations | Hyperpolarizability | Optical band gap | Pyridine-2-carboxylic acid derivative (1)
Computational features (1)
Concentration (1)
Copper complex (1)
Crystal structure | DFT | Docking | Pyrazole | α-glucosidase inhibition (1)
crystal structure | DFT | molecular docking | Pyrazole | α-glucosidase and α-amylase (1)
Curcumin (1)
Curcumin | density functional calculations | DFT | NLO properties | quantum chemistry | thermodynamics | transition metals (1)
Cysteine-curcumin (1)
Cytotoxicity (1)
Dc-Kerr effect and EFSHG (1)
Dc-Kerr effect and EFSHG | FT-IR | Pyridine-2-carboxylic acid derivative | UV-Vis | Zn(II) complex (1)
density functional calculations (1)
Density functional theory (1)
Density functional theory | Hirshfeld surface analysis | Isothiocyanate | Metal complex | Optical properties | SC-XRD, UV–Vis absorption spectra | Schiff base (1)
DFT | FT-IR and UV-is | nonlinear optic | pyridine-2-carboxylic acid derivative | synthesis | XRD (1)
DFT(B3LYP/HSEH1PBE) | Docking | ELF-LOL | Hyperpolarizability | Thiosemicarbazones (1)
DFT//CAM-B3LYP/omega B97XD (1)
DFT//CAM-B3LYP/ωB97XD | metal ions | N-(pyridin-2-ylmethylene)methanamine | XRD, electronic spectra | α-Glucosidase (1)
DFT//HSEh1PBE (1)
DFT/M06-L and omega B97XD (1)
DFT/M06-L, CAM-B3LYP, HSEh1PBE levels (1)
DFT/TDDFT (1)
DNA binding (1)
electronic spectra (1)
ELF-LOL (1)
Flavonol (1)
Fluorescence (1)
Frequency dependent NLO (1)
frequency-dependent NLO (1)
Frequency-dependent NLO (1)
FT-IR (1)
FT-IR | Hirshfeld surface | Hydrogen bonds | Molecular docking study | Zinc (II) complex (1)
FT-IR and UV– (1)
FT-IR and UV-is (1)
FT-IR and UV-Vis spectra (1)
FT-IR and UV-Vis Spectra (1)
-Glucosidase (1)
Herbicides (1)
Hirshfeld surface analysis (1)
HOMO (1)
HSEh1PBE (1)
Human immunodeficiency virus (1)
Hyperpolarizability | LANL2DZ | Organometallic compounds | Proline | SARS-CoV-2 (1)
IR and NMR (1)
IR and UV-Vis (1)
Isothiocyanate (1)
LANL2DZ (1)
LUMO (1)
Manganese (1)
Metal complex (1)
metal ions (1)
Metallointercalator (1)
Mn(II) and Co(II) (1)
Mn/Ni/Co ions (1)
molecular docking (1)
N-(pyridin-2-ylmethylene)methanamine (1)
Nickel(II) complex (1)
NMR (1)
nonlinear optic (1)
nonlinear optical property (1)
Nonlinear optics (1)
Optical band gap (1)
Optical parameters (1)
Opto-electronic properties (1)
Organometallic compounds (1)
Picloram (1)
Proline (1)
Pyrene (1)
pyridine-2-carboxylic acid derivative (1)
quantum chemistry (1)
Reorganisation energy (1)
SARS-CoV-2 (1)
SC-XRD (1)
Spectral analysis (1)
Spectral characterization (1)
Spectral elucidation (1)
Static and dynamic hyperpolarizability (1)
Static and dynamic NLO (1)
static NLO (1)
Static/dynamic NLO (1)
synthesis (1)
TD/DFT levels (1)
theoretical study (1)
thermodynamics (1)
Thiosemicarbazones (1)
transition metals (1)
Triclopyr (1)
UV-vis (1)
UV-Vis (1)
UV-Vis absorption spectra (1)
UV-Vis spectrum (1)
Vis (1)
X-ray diffraction (1)
XRD, FT-IR, and UV-Vis (1)
zinc and nickel complex (1)
Z-scan (1)
