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Palavra-chave:
Ab Initio Calculations
utilizada 84 vezes por 5 professores
Utilizada por 5 professores
Por ordem de relevância (total: 5)
Ricardo Wagner Nunes
Willian Ricardo Rocha
Mauricio Veloso Brant Pinheiro
Renata Diniz
Maria Helena Araujo
Palavras-chave relacionadas
Palavra-chave relacionada é aquela que foi utilizada juntamente com "Ab Initio Calculations"
Ab Initio Calculations
Annealing
Arsodiphospholes
Bithiophene
C-H activation
Cisplatin Interactions
Cisplatine Analogues
Clay Minerals
Conducting Polymers
Conformational Analysis
Cyclooctane
D1-luminescence
DI-luminescence
DNA interaction with molecules
Density Functional Methods
Density functional theory
Diastereoselectivity
Dirac fermions
EPR
Electronic-structure calculations
GIPAW method
Graphene
Heterobimetallics
Homogeneous Catalysis
Hydroformylation
Hydrolysis Process
Infrared spectrum
Insertion Reactions
Intermolecular Potential Functions
Isomerization
Magnetic Resonance
Metal-Ligand Interactions
Montmorillonite
NMR Spectroscopy
Nanowires
Optical absorption
Organometalic Compounds
Phosphametallocenes
Raman Spectrum
Raman spectroscopy
SIC
Silicon vacancy
Smectites
Solid State NMR
Solvent Effects
Two-Dimensional Crystals
VSiCSi(SiCCSi) complex
acid activation
bismuth bilayer
boron-nitride fullerenes
boron-nitride monolayer
boron-nitride nanostructures
carbon nanotubes
catálise homogênea
core defects
core propagation kinetics
core-relaxation modes
defeitos topológicos
density-matrix order-N tight-binding calculations
diamond
dislocation core structure in semiconductors
dislocation core structure in silicon
double-period structure
edge surfaces
electronic structure
electronic transport
electrospray ionization
grain boundaries
graphyne
hybrid film
iodide-catalyzed H2O2 decomposition
lattice relaxation
misfit dislocation
nanoestruturas de semicondutores
order-N tight-binding calculations
platetets
solvolysis
stacking faults
surface electronic structure
surface structure in metals
thermoelectric properties
topological defects
topological insulators
two-dimensional materials
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