Somos UFMG

Hélio Anderson Duarte Heitor Avelino de Abreu Willian Ricardo Rocha Luiz Cláudio de Almeida Barbosa Guilherme Ferreira de Lima Renata Diniz Gabriel Heerdt Gustavo de Almeida Magalhães Sáfar Jose Rachid Mohallem Roberto Luiz Moreira Wagner da Nova Mussel Ariete Righi Clésia Cristina Nascentes Flavio Orlando Plentz Filho Helena Duani Rodrigo Lassarote Lavall Vinícius Gonçalves Maltarollo

2,2 bithiophene
51V NMR
8-oxabicycle[3.2.1]oct-6-en-3-one
8-oxabicyclo[3.2.1]octan-3-ols
AIM
ATR FTIR
Ac cítrico
Ac. Hidroxâmico
Acid Rock Drainage
Acid mine drainage
Acido Acetoidroxâmico
Adsorption
Adsorption on Metal Surfaces
Adsorção
Al(3+)
Al(III)
Al/O
Al3
Aluminum
Angiotensina
Anion Retention
Análise Conformacional
Aromaticity
Arsênio
As(III)
Au
B3LYP adsorption studies
Biomimetic Compounds
Bithiophen
Bonding Analysis
Bornite
CFC
CFC's
CO adsorption
CO dissociation
Carbenes
Carbon nanotube
Chemical Speciation
Chemiscal shift
Cianossililação
Citrato
Cluster Model
Clusters
Clusters em fase gasosa
Clusters metálicos
Computational Chemistry
Constante de estabilidade
Constantes de Estabilidade
Copper
Crotalaria
Crystal violet
Cu
Cálculos Teóricos
DFT
DFT,
DFT/Plane-Waves
DFTB
DFTB-SCC
DFTxTB
Dechlorination
Dehydrogenation
Density Functional Theory
Discotic
Displays
Drug Delivery System
Dynamic NMR
Dímeros de Metais
EPR
EXAFS
Efeitos isotópicos
Electron trapping
Embedded Cluster Approach
Embedded cluster
Energy Gaps
Enzymatic Catalysis
Espalhamento Raman
Especiação química
Espectroscopia Infra-vermelha
Espectroscopia Molecular
Ester Hydrolysis
FE-N2 interaction
Fe(100)
Fe(II)
Fe(III)
Fe(III) Hydrolysis
Fe/N2
Feno
Fischer-Tropsch
Flakes
Funcional de Densidade
Garcinia brasiliensis
Gibbsita
Gupta Empirical Potential
H2O2 adsorption
Hafnio
Halloysite
Hausmannite
Heavy metals
Hidrogenodescloração
Histamine
Hybrid Method
Hydrodechlorination
Hydrogen adsorption
Hydroxamic acid
Hydroxyapatite
Imogolite
Inorganic Nanotubes
Interação Agóstica
Interações Metal-Ligante
Iron(II)
Isomerização
Isotopic dipole moment
Isotopólogos/isotopômeros
Lantanio
Lapachones
Lennard-Jones
Leukemia
Liquid Crystalline Displays
M-Sn dimer
M-Sn dimers
MOF
Magnetos moleculares
Malonate
Mecanismo Reacional
Meio Aquoso
Metal
Metal Dimers
Metal-Organic Frameworks
Mineral Sulfides
Mn(II)
Mo
Mo2C
MoOx
Mode of action
Molybdenum Carbide
Métodos Compostos
Métodos Teóricos
NICS calculation
NMR
NMR analysis
NMR conformational analysis
NO dimer
Native Defects
Ni/NO
Niobium
Niobium oxides
Nitrogen Matrix
Nuclear magnetic resonance
Oligothiophenes
Orbital híbrido ligante-íon de terra rara.
Oxamato
Oxi-reduciton mechanism
PCM
PCM-UAHF
PKA
PLA2
Pachysandiol-B
Parametrização
Pd
Pd(111)/NO
Pd/NO
Phonons
Plane waves
Point Defects
Potentiometry
Pristine Graphite
Propriedades Termoquímicas
Pyrrolizdine alkaloid
QTAIM
Quinones
RMN
Raman
Raman Spectra
Raman spectroscopy
Reaction mechanism
Reactivity of N-Mustard
Regra de Markovnikov
Rh
Ru
RuSn
SCC-DFTB
Sacoglottis uchi
Salicylaldehyde
Salophen
Schiff bases
Separação etanol-água
Sesquiterpene lactones
SiO2
Simulação oxi-redução
Sn
Solid State
Stability Constants
Substituição isomórfica
TBDFT
Tautomerism
Tb(H3PTC)3
Terras Raras
TiO2
Tiosemicarbazona
Titanatos
Torsional Barriers
Transition Metals
Ultrassonication
Uranium
Urease inhibitors
V(IV)
V(IV)/V(V)
VOP
VPO
Vanadate
Vibrational averages
Waste Material
Water splitting
X-ray diffraction
XANES
Ytrio
Z-E isomerization
Ziegler Natta
Ziegler-Natta
Zircônio
[{K(18-crown-6)(thf)2}(Sn2Mes4}]
aa-tiofeno
ab initio
acido acetohidroxamico
acido cítrico
actinide ions
alkylphosphonic acid
aluminum oxide surfaces
anion exchangers
arsenate
arsenic
arsenite
arsenopyrite
azul de metileno
benzocaine
bergenin
bifuran
bioimaging
biomass
biosorption
bipyrrole
bithiophenes
bonding
calcopirita
canavalia ensiformis
carbenos
catalysis
cationic resin
catálise
cerium
chalcopyrite
chemometrics
chrysotile
cianocomplexos
cis-platina
cisplatin
cisteína
cleavage surfaces
cobalto
complexo de zinco
compostos de coordenação
copper(II) complexes
covellite
crystal structure
cysteine
cytotoxic activity
diabetes mellitus
dihydroxyfriedelane
eggshells
electorn density topological analysis
energy gap
espectroscopia
ferridrita
fluorescent
frequencies
funções de base
genetic algorithms
gibbsite
gibsita
goetita
graphene oxide
herbicidal activity
herbicide
herbicides
histamina
humic substances
hydrazones
hydrolysis
imogolite-like
insecticides
iron
iron(III)
isotherms
jack bean urease
lantanídeos
magneto
maltolate
manganese (II)
mecanismo
mecanismo de reação
mechanism of adsorption
methane activation
molecule-based magnet
morphologies
nanoparticles
nitrogen mustards
nióbia
nostoclide
nostoclide analogues
o-Phenylenediamine
opba
oxamate
oxazoles
oxi-redução
oxidant activity
oxidation mechanism
oxidação
oxidos
oxocarbon
oxygen adsorption
ozonides
p-Sulfonic Acid Calix[n]arene
paper spray
penicilamina
peroxoniobium
phosphoramidates
picolinato
pirita
pka determination
polimerização
polissulfetos
polymorphs
pyrite
química do estado sólido
química teórica
ressonância paramagnética eletrônica
ruthenium complexes
separation process
single crystal X-ray structure
speciation
species
spectrophotometry
spintrônica
squarate
sulfetos minerais
sulfide minerals
surface reconstruction
surfaces
teoria do funcional densidade
trypanocidal activity
uranyl
vanadium
vanádio
water adsorption
water cluster
water ethanol separation
x-ray
x-ray study
y-alkylidenebutenolides
ácido 4-aminosalicílico
ácidos hidroxâmicos
óxido de Nióbio

Palavra-chave: DFT utilizada 434 vezes por 17 professores

Utilizada por 17 professores Por ordem de relevância (total: 17)

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