Somos UFMG

Hélio Anderson Duarte Heitor Avelino de Abreu Wagner Batista De Almeida 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 Vanessa de Freitas Cunha Lins Vinícius Gonçalves Maltarollo

195Pt NMR
1H NMR spectra
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
Acido Acetoidroxâmico
Adsorption
Adsorption on Metal Surfaces
Adsorção
Al(3+)
Al(III)
Al/O
Al3
Aluminum
Angiotensina
Anion Retention
Antioxidants
Análise Conformacional
Aromaticity
Arsenic
Arsênio
As(III)
Au
B3LYP adsorption studies
BSSE
Barreiras rotacionais
Beta-CD
Biomimetic Compounds
Bis(2,4-Dinitrophenyl)Phosphate
Bithiophen
Bithiophene
Bonding Analysis
Bornite
Broken Symmetry
CFC
CFC's
CO adsorption
CO dissociation
Capacitores
Carbenes
Carbon nanotube
Cargon Nanohorn
Catalysis
Catalytic Cycle
Catechin
Chemical Speciation
Chemically Modified Tetracycline
Chemiscal shift
Cianossililação
Cisplatin release
Cisplatin-Water
Cisplatin-Water Complexes
Citrato
Cluster Model
Clusters
Clusters em fase gasosa
Computational Chemistry
Conformational
Conformational Analysis
Constante de estabilidade
Constantes de Estabilidade
Copper
Correlation Energy
Corrosão
Crotalaria
Crystal violet
Cu
Cyanothiophene
Cálculos Teóricos
DFT
DFT,
DFT/Plane-Waves
DFTB
DFTB-SCC
DFTxTB
Dechlorination
Dehydrogenation
Density Functional Theory
Dinuclear Iron Complex
Discotic
Dispersion Forces
Displays
Drug Delivery System
Dynamic NMR
Dímeros de Metais
ENCAPSULATION PROCESS
EPR
EXAFS
Efeitos isotópicos
Electrochemistry
Electron trapping
Embedded Cluster Approach
Embedded cluster
Encapsulation
Energy Gaps
Enzymatic Catalysis
Epoxides
Espalhamento Raman
Especiação química
Espectroscopia Infra-vermelha
Espectroscopia Molecular
Ester Hydrolysis
FE-N2 interaction
FENO
FUNCTIONALIZED OLIGOANILINES
Fe(100)
Fe(II)
Fe(III)
Fe(III) Hydrolysis
Fe/N2
First hyperpolarizability
Fischer-Tropsch
Flakes
Flavonoid
Funcional de Densidade
Functionalized carbon nanotubes
Garcinia brasiliensis
Genetic Algorithms
Gibbsita
Gupta Empirical Potential
H2O
H2O2 adsorption
HOBr
HPt(SnCl3)(Ph3)2 Model Catalyst
Hafnio
Halloysite
Hartree-Fock
Hausmannite
Hidrogenodescloração
High Spin State
Histamine
Hybrid Method
Hydrodechlorination
Hydrogen adsorption
Hydrogen bonding
Hydrolisis
Hydroxamic acid
Hydroxyapatite
INTO BETA-CYCLODEXTRIN
Imogolite
Inclusion Complex
Inclusion compounds
Inorganic Nanotubes
Insertion Reaction
Interaction Energy
Interação Agóstica
Interações Metal-Ligante
Iron(II)
Isomerização
Isotopic dipole moment
Isotopólogos/isotopômeros
Lantanio
Lapachones
Lennard-Jones
Ligand Effect
Liquid Crystalline Displays
M-Sn dimer
M-Sn dimers
MEPIVACAINE
MOF
Magnetos moleculares
Malonate
Mecanismo Reacional
Meio Aquoso
Metal
Metal Dimers
Metal-Organic Frameworks
Methoxy Group Rotation
Mineral Sulfides
Mixed-Valence
Mn(II)
Mo
Mo2C
MoOx
Mode of action
Molecular Structure
Molecular Wires
Molybdenum Carbide
Multipole Expansion
Métodos Compostos
Métodos teóricos
NICS calculation
NLO
NMR
NMR analysis
NMR calculations
NMR conformational analysis
NO dimer
NONLINEAR OPTICAL
Narigenin
Native Defects
Ni/NO
Niobium
Niobium oxides
Nitrogen Matrix
Nuclear magnetic resonance
OEC complex
Olefin Insertion reaction
Olefin Polymerization
Oligothiophenes
Orbital híbrido ligante-íon de terra rara.
Oxabicyclo
Oxamato
Oxi-reduciton mechanism
Oxide
Oxidized Carbon nanotube
PCM
PCM-UAHF
PDES
PLA2
Pachysandiol-B
Parametrização
Pd
Pd(111)/NO
Pd/NO
Phonons
Plane waves
Platinum (II)
Point Defects
Post-HF
Potentiometry
Pristine Graphite
Promiscuous DiCopper (II)
Propene
Propene Hydroformylation
Propriedades Termoquímicas
Pyrrolizdine alkaloid
QTAIM
Quebrachitol Derivative
RMN
Raman
Raman Spectra
Raman spectroscopy
Reaction mechanism
Reactivity
Reactivity of N-Mustard
Redox Potential
Regra de Markovnikov
Rh
Rh-H bond
Rodium Complexes
Ru
RuSn
SCC-DFTB
SPECTROSCOPY PROPERTIES
Sacoglottis uchi
Salicylaldehyde
Salophen
Schiff bases
Separação etanol-água
SiO2
Simulação oxi-redução
Sn
Solid State
Stability Constants
Structural analysis
Structure
Study
Substituição isomórfica
TBDFT
Tautomerism
Tb(H3PTC)3
Terras Raras
Tiosemicarbazona
Titanatos
Torsional Barriers
Transition Metals
Ultrassonication
Urease inhibitors
V(IV)
V(IV)/V(V)
VOP
VPO
Vanadate
Vibrational
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
acid mine drainage
acido acetohidroxamico
acido cítrico
actinide ions
akaganeite
alkylphosphonic acid
alkylthiophenes
alpha-cyclodextrin
aluminum oxide surfaces
anion exchangers
arsenate
arsenite
arsenopyrite
azul de metileno
battery
benzocaine
bergenin
bifuran
bioimaging
biomass
biosorption
bipyrrole
bithiophenes
bonding
calcopirita
canavalia ensiformis
carbenos
catechol oxidase
cationic resin
catálise
cerium
chalcopyrite
chemometrics
chrysotile
cianocomplexos
cis-platina
cisplatin
cisteina
cleavage surfaces
clusters metálicos
cobalto
complexes
complexo de zinco
compostos de coordenação
coordination compounds
copper(II) complexes
covellite
crystal structure
cyclodextrin
cysteine
cytotoxic activity
data mining
di-substituted diethynylsilane
diabetes mellitus
diethynylsilane oligomer
dihydroxyfriedelane
dimers
donor-acceptor oligomers
eggshells
electorn density topological analysis
electronic properties
electronic structure
energy gap
espectroscopia
extrato de própolis
ferridrita
flavonoids
fluorescent
frequencies
funções de base
gibbsite
gibsita
goetita
graphene oxide
heavy metals
herbicidal activity
herbicide
herbicides
heterobimetallic
hexiltiofenos
histamina
humic substances
hydrazones
hydrolysis
imogolite-like
indium
insecticides
intermolecular interactions
internal rotation
iron
iron(III)
isotherms
jack bean urease
lantanídeos
leukemia
lithium
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
oligothiophene
opba
oxamate
oxazoles
oxi-redução
oxidant activity
oxidation mechanism
oxidação
oxidized carbon nanostructures
oxidos
oxocarbon
oxygen adsorption
ozonides
p-3-feniltiofeno
p-Sulfonic Acid Calix[n]arene
p-fenil-tiofeno
p-phenyl-thiophene
p-sulfonic acid calix[4,6]arenes
pKa
paper spray
penicilamina
peroxoniobium
phosphoramidates
picolinato
pirita
pka determination
polarizability
polimerização
polissulfetos
polymorphs
polyphenols
polythiophene
properties
pyrite
quantum chemical
quinones
química do estado sólido
química teórica
rare earth elements
regioselectivity
ressonância paramagnética eletrônica
ruthenium complexes
semiempirical
semiempírico
separation process
sesquiterpene lactones
single crystal X-ray structure
speciation
species
spectrophotometry
spectroscopy
spintrônica
squarate
sulfates
sulfetos minerais
sulfide minerals
surface reconstruction
surfaces
teoria do funcional densidade
theoretical
tio2
tiofenos
torsional potential
trypanocidal activity
ubiquinone
uranium
uranyl
vanadium
vanádio
water adsorption
water cluster
water ethanol separation
x-ray
x-ray study
y-alkylidenebutenolides
Óxidos de Molibdênio
ácido 4-aminosalicílico
ácido benzóico
ácidos hidroxâmicos
óxido de Nióbio

Palavra-chave: DFT utilizada 519 vezes por 19 professores

Utilizada por 19 professores Por ordem de relevância (total: 19)

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