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DFT Calculations
utilizada 22 vezes por 3 professores
Utilizada por 3 professores
Por ordem de relevância (total: 3)
Wagner Batista De Almeida
Renata Diniz
Ângelo de Fátima
Palavras-chave relacionadas
Palavra-chave relacionada é aquela que foi utilizada juntamente com "DFT Calculations"
1H NMR chemical shifts
1H NMR spectra
1H NMR spectrum
1H NMR, IR and UV-vis Spectrum
2-Methoxy Dihedral Angle
3-Indoleacetic Acid
4-sulfobenzoic acid
: Crystal structure
Bacterial Photosynthetic Reaction Centers
Biginelli adducts
CROSS-LINKED
Carbon nanotube
DFT Calculations
Dimer formation
EFP Model
Electronic and Magnetic Properties
Hirshfeld surface
Inclusion Complex
Inclusion Complexes
Infrared spectrum
Isoniazid
Matrix metalloproteinases
Mixed-Valence Complexes
Molecular Tubes
NMR spectra
RARE EARTH ELEMENT SPECIATION
Raman Spectra
Redox Potential
SULFATE AND HYDROLYSIS COMPLEXES
Structural Analysis in solution
Thermodynamic Properties
Tuberculosis drug
Urease inhibitors
X-ray diffraction
Zn(II)-Kaempferol Complexes
amino and amide groups
beta-cyclodextrin
calixarenes
carbon nanocone
carbon nanotubes
chemical shifts
chemically modified tetracyclines
cisplatin
conformation analysis
conformers
coordination polymers
electronic properties
flavonoids
hydrolytic activity
magnetic properties
metal coordination
molecular complexes - structure - spectroscopy - v
molecular conformation
molecular dynamics
neodymium
quinones
rutin
solubility
solvent effect
substrate coordination
supramolecular chemistry
thermodynamic
triazoles
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