696 mots-clé listés :


-binaphthyl-2 1 -dithiol 1 1 1
1′ 1 14N 1 16O3 1
18O3 1 1H 1 2′ 1
2-Pyrone 1 2E state 1 3 1
31P 1 31P hyperfine coupling 1 3D oxalate networks 1
3D-QSAR 1 3MLCT 1 4 14-Dimethycholestane 1
5-Di(trifluoromethyl)acetophenone 1 57Fe Mössbauer spectroscopy 1 [Co(bpy)3]2+ 1
[Cr(bpy)3]3+ 2 [Cr(ox)3]3− 1 [Cr(ox)3]3- 1
[Cr(ox)3]3– 1 [Fe(bpy)3]2+ 1 [Fe(ptz)6](BF4)2 1
[Ru(bpy)3]2+ 1 Ab initio calculation 1 ab initio calculations 4
ab initio free energies 1 absorption spectra 1 Acid effect 1
Activated ketones 1 activation energy 1 Adsorption 1
Ag+ 1 Alanates 1 alkali metals 1
Alkaline earth fluorides 1 alkaline earth metals 1 alkaline earths 1
Alkanes 1 Alkenes 1 Alkynes 1
AMDIS 1 aminoxyls 1 ammonium 1
amphiphiles 1 amphiphilic brushes 1 anisotropic ligand fields 1
annulenes 1 anomeric 1 anoxic water 1
application 1 arenes 1 argentophilic interactions 1
aromatic compounds 1 aromaticity 4 aromatics 1
artemisinin 1 astrochemistry 1 Asymmetric 1
Asymmetric heterogeneous catalysis 1 Asymmetric hydrogenation 1 asymmetric synthesis 1
atom transfer radical polymerization (ATRP) 1 atom-molecule reactions 1 attenuated total reflection 2
azides 1 Ba12F19Cl5 1 Ba2Mg3F10 1
BaFBr 1 BaMgF4:Eu 1 barium 1
Barium fluorides 1 barium halides 2 barium strontium fluorohalides 1
Bariumfluorochloride 1 basis set 1 basis sets 1
binary compounds 1 BINDING 1 Binding assays 1
biogenic methane 1 biomimetic 1 biomimetic membrane 1
bis-iminophosphoranes 1 bistability 1 block copolymers 1
blue phosphor 1 bond theory 1 bonding 1
borohydrides 4 boron 1 BSA adsorption 1
CaF2 1 calcium 1 calcium borohydride 1
Calciumfluoride: Samarium 1 capillary electrophoresis 1 carbenium ions 1
CASPT2 1 catalyst 2 cation radical 1
cationic surfactant 1 cetylpyridinium bromide 1 charge exchange 1
charge transfer 6 Chemical composition 1 chemical potential 1
chemical pressure 2 chemical reactions 1 chemical shift 1
chemical shifts 1 chemisorption 3 Chiral polymers 1
chiral resolution 1 chiral surfaces 2 chirality 2
chromium complexes 1 chromium(III)-tris-oxalate 1 Cinchonidine 2
Cinchonine 1 circular dichroism 3 classical Coulomb energy 1
cluster 1 cluster calculations 1 cluster compounds 1
co oxidation 1 cobalt 2 Color center absorption bands 1
coloring strength 1 comets: general 1 comparative evaluations 1
computational chemistry 3 computer simulations 1 condensed matter 1
conducting materials 1 configuration interactions 2 configurational coordinate 1
conformation 2 conformers 1 cooperative effects 3
cooperativity 1 coordination bond 1 coordination chemistry 1
coordination modes 1 copper 1 copper peroxide 1
copper superoxide 1 correlation 1 COST 1
coupled cluster calculations 1 creatine kinase 1 crown ethers 1
cryptands 1 crystal and ligand fields 1 crystal Field 2
crystal fields 1 crystal growth 4 crystal structure 14
crystal structures 1 cyanide bridging ligand 1 cyclic trimers 1
Cyclic voltammetry 3 cyclometallated ligand complexes 1 deconvolution 1
delocalization 2 denaturation 1 dendrimers 1
density functional 1 density functional calculations 12 density functional method 1
density functional theory 21 DFT 6 DFT calculations 3
dielectric properties 1 diffraction 1 dinuclear complexes 1
Dioxygen sensors 1 disorder 1 disordered crystals 1
disordered solids 1 disordered structure 1 dissociation energies 1
domain effects 1 donor-acceptor systems 5 Donoreacceptor systems 1
Donor–acceptor compound 1 doping 1 DTA 1
dust 1 eigenvalues and eigenfunctions 1 elasticity 1
electrical conductivity 1 electrochemistry 1 electron correlations 1
electron delocalization 1 electron density 1 Electron energy loss spectroscopy (EELS) 1
electron localization function 1 electron spin resonance 1 electron transfer 3
Electronic spectroscopy 1 electronic states 1 electronic structure 1
electrostatic potentials 1 elpasolite 1 embedding 4
embedding potential 2 enantiodiscrimination 1 Enantioselective hydrogenation 2
enantioselectivity 1 energy conversion 1 energy migration 1
energy transfer 2 enzyme 1 enzyme models 1
EPR 5 EPR and optical spectroscopy 1 EPR spectroscopy 6
ESCHERICHIA-COLI 1 ESR 1 Ethers of cinchonidine 1
ethyl pyruvate 1 Europium 2 Europium fluorides 1
Exchange interaction 1 exchange-correlation functional 1 exchange-energy functional 1
excitation energy hopping 1 excitation energy transfer 1 excited states 1
Experimental study 2 external pressure 1 extinction 1
f-f transitions 1 fas-solid interface 1 Fe(II) compunds 1
femtochemistry 1 ferroelectric monodomains 1 fluorescence 1
fluorescence line narrowing 2 fluorescent materials 1 fluorescent probes 1
fluoride 1 fluorides 5 fluoro-halides 1
fluorohalides 2 flux and solid state synthesis 1 fluxes 1
fluxionality 1 four electron systems 1 Fourier transform spectroscopy 1
fragmentation reaction 1 framework materials 1 frozen density functional theory (FDFT) 1
fullerenes 1 Functional coupling 1 f–f transitions 1
Förster transfer 1 gadolinium 1 galactose oxidase 1
GC-CMS 1 general studies of phase transitions 1 gold 4
gold nanoparticles 1 guest host interaction 1 HAMSTER OVARY CELLS 1
helical cation 1 helical structures 5 helicates 1
helicenes 1 heme 1 HEPT 1
heterobimetallic complexes 1 heterocycles 1 heterodinuclear complexes 1
Hexagonal Crystal Structure 1 HF calculations 1 high energy density material 1
high energy density material (HEDM) 1 high pressure 2 high pressure luminescence 1
high pressures 1 high spin-low spin relaxation 1 high-resolution spectroscopy 1
high-spin->low-spin relaxation 1 high-spin->ow-spin relaxation 1 high-spin<->low-spin relaxation 1
historical aspects 1 HIV 1 hole burning 1
host-guest systems 2 hybrid quantum mechanical/molecular mechanics (QM/MM) approaches 1 hydrides 5
hydrogen 1 hydrogen absorbing materials 1 hydrogen bonding 2
hydrogen bonds 1 hydrogen neutral atoms 1 hydrogen neutral molecules 1
Hydrogen storage 5 Hydrogen storage material 1 hydrogen storage materials 5
hydrogen transfer 2 hydrogen-bonded complexes 1 Hydrogenation 2
hydrolysis 1 hyperconjugation 1 hyperfine structure 1
hyperpolarizability 1 hysteresis 2 impurity absorption spectra 1
in situ experiments 1 in situ spectroscopy 3 in situ XANES 1
Inelastic X-ray scattering 1 infrared and Raman spectroscopy 2 inorganic cluster 1
inorganic compounds 5 inorganic hybrid composites 1 inorganic synthesis 2
instability 1 insulators 1 intermetallic compound 1
intermolecular interactions 2 internal rotation 1 interstellar hydroxylamine chemistry 1
intersystem crossing 3 Intra cavity laser absorption spectroscopy (ICLAS) 1 Inversion of enantioselectivity 1
ion pairs 1 Ion substitution 1 IR 1
IR frequency shifts 1 IR spectra 1 IR spectroscopy 3
iron 3 iron complexes 3 iron(II) complex 1
Iron(II) complexes 2 iron(II) coordination compounds 2 ISM: molecules 1
isomerization 2 Jahn-Teller distortion 1 Jahn-Teller effect 1
Jahn-Teller effects 1 Ketopantolactone 1 kinetic energy functional 5
kinetic-energy functional 1 kinetics 1 KSCED 1
L-Proline 1 lake Lugano methane 1 lanthanide 2
lanthanides 5 laser 1 laser photoexcitation 1
laser spectroscopy 1 lattice vibrations 1 lead halides 1
LIESST 2 LIESST effect 1 ligand field theory 1
ligand-field 1 ligand-field theory 1 light induced thermal hysteresis 1
lipid bilayer 1 liquid crystals 2 liquid-crystals 1
lithium sulfides 1 Londo-Hückel 1 low index single crystal surfaces 1
Low Temperature Gel Method 1 luminescence 14 Luminescence spectroscopy 1
luminescent materials 1 macrocyclic ligands 1 magnesium 1
Magnesium fluorides 1 magnetic impurities 1 magnetic phase transition 1
magnetic properties 4 magnetism 1 magnetization curves 1
main group elements 1 malaria 1 malonic acid 1
manganese complexes 2 manganese compounds 1 Manuka honey 1
matrix decomposition 1 matrix isolation 1 MBE 1
Mechanism 1 mechanoelastic model 1 membranes 1
metal 1 metal hydrides 2 metal interactions 1
metal-metal interactions 1 metallacycles 1 metalloenzyme catalyzed reaction 1
metallomesogens 1 metastable states 1 metathesis 3
methods: laboratory 1 mixed-valent compounds 1 models of surface chemical reactions 1
Modifier conformation 1 modulation excitation spectroscopy 1 molecular beam deposition 1
molecular data 1 molecular dynamics 3 molecular dynamics method 1
molecular electronic states 1 molecular magnetism 1 molecular mechanics 1
Monte Carlo methods 1 Monterey 1 multi-level 1
multichromophoric systems 1 multiconfigurational SCF theory 1 multiplet structure 1
Mutagenesis 1 N ligands 4 N-hydroxyamino 1
N8 isomers 1 nanoarchitecture 1 nanocrystals 1
nanographene 1 nanoparticles 4 nanorods 1
nanostructures 1 Naphthopyranone 1 near infrared luminescence 1
Near-IR luminescence 1 neural network 1 neutron diffraction 2
nickel 2 nitrate reductase 1 nitrogen clusters 1
nitrogen heterocycles 2 NOE 1 non-covalent interactions 1
nonadiabatic multiphonon relaxation 1 one-dimensional polymer structures 1 ONIOM 1
optical activity 1 optical centre 1 optical hole burning 1
optical materials 1 optical properties 2 optical spectrometers 1
optical spectroscopy 1 optical studies 1 Optically active materials 1
orbital-free embedding 5 orbital-free theories 1 orbitals 1
organic 1 organic compounds 3 organometallic complexes 1
organometallic compounds 1 oxalate networks 2 Ozone 1
P ligands 2 Palladium 1 palladium complexes 1
PEPTIDES 1 persistent spectral hole burning 1 perturbation theory 3
phase transition 2 phase transitions 1 phenol 1
phonon-assisted energy transfer 1 Phonons 1 phosphaalkene 2
phosphaallenes 1 phosphaallylic radical 1 phosphinines 1
phosphorus 2 photocatalysis 2 photochemistry 4
photodegradation 1 Photodynamic therapy 1 photography 1
photoinduced electron transfer 2 photoluminescence 1 photomagnetism 1
photophysical effects 1 photophysical properties 3 photophysics 2
photostability 1 Photostimulated luminescence 1 photosynthesis 1
photovoltaics 1 phthalocynanines 1 Physical adsorption 1
physics computing 1 physisorption 2 Platinum 2
pm-irras 1 point defects 1 polarized Raman 1
polycyclic aromatic hydrocarbons 1 polymers 1 polymers (inorganic) 1
polymorphism 1 polynuclear complexes 2 Polypyridyl ligands 1
Polysiloxanes 1 porosity 1 porphycenes 2
positive ions 1 PROTEIN 1 protein structure 1
proton conductors 1 proton transfer 2 protonation 1
Prussian blue analogue 1 ps range 1 Pt/Al2O3 1
pulsed laser deposition 1 quantification of aromaticity based on theoretical NMR calculations 1 quantification of aromaticity in a Diels-Alder reaction path using NMR calculations 1
quantum chemical calculations 1 quantum chemical method 1 quantum chemistry 1
radiation chemistry 1 radiationless deactivation 1 radical anion 3
radicals 4 Raman 2 Raman and infrared spectroscopy 1
Raman spectroscopy 8 Rare earth compounds 1 rare-earth doped materials 1
rare-earth elements 1 reaction mechanisms 1 reactive ball milling 1
rearrangements 1 redox chemistry 3 regioselectivity 1
resonant and phonon-assisted excitation energy migration 1 resonant energy transfer 1 reverse transcriptase 1
Ring-substituted acetophenones 1 ruthenium 2 ruthenium complexes 2
Ruthenium(II) complex 1 Ruthenium(II) complexes 1 S ligands 1
samarium 5 sams 1 scaffolds 1
scaling relations 1 SCF calculations 3 self-assembly 5
self-organization in macromolecules 1 Semliki Forest virus system 1 sensors 1
silica 1 silico-aluminate 1 silicon 1
silver 1 single exponential decay detector 1 site-directed 1
size separation 1 Sm2+ 1 sodium compounds 1
solid phase microextraction 1 solid phase synthesis 1 solid solution stabilized compound 1
solid solutions 1 solid state structure 1 solid-gas interfaces 1
solutes 1 solution growth 1 solvatation 1
solvation 1 solvation dynamics 1 solvent effects 2
solvent-responsive behavior 1 spectral diffusion 2 spectral hole burning 1
spectral line breadth 1 spectroscopy 1 spectrum assignment 1
spin crossover 12 spin delocalization 1 spin dynamics 1
spin labeling 1 spin transition 1 spin-crossover 3
spin-transition 1 spin-transition solid 1 SrF2 1
SrFBr 1 stereoelectronic 1 stereoelectronic effects 1
stereoselectivity 1 Storage phosphor 1 strong vibronic coupling limit 1
strontium compounds 1 structural changes 1 structure elucidation 3
structure refinement 1 SUBSTANCE-P 1 subsystem quantum mechanics 1
subsystems 1 supramolecular chemistry 1 supramolecular materials 1
Surface chemical reaction 1 surface-initiated ATRP 1 synchrotron radiation 1
synchrotron X-ray diffraction 1 Synthesis 1 synthetic methods 1
Tachykinin NK1 receptor 1 tautomerism 2 TD-DFT 1
TDDFT 1 TDDFT calculations 1 tensors 1
ternary metal hydrides 1 tetrathiafulvalene 3 tetrathiafulvalenes 2
tetrazoles 2 theoretical 13C NMR calculation 1 theoretical calculations 1
theoretical NMR calculations 1 theoretical study 1 thermal stability 1
thermal and light-induced spin crossover 1 thermal desorption 1 thermodynamic properties 1
thermodynamics 2 thin films 2 time delay 1
time resolution 1 time-resolved anisotropy 1 time-resolved spectroscopy 2
TiO2 2 total energy bifunctional 1 transient absorption 2
transition metal 1 transition metal compounds 1 transition moments 1
transition states 3 triazaphenalene 1 trinuclear complexes 1
tripodal ligands 1 TSAR 1 TTF 1
tunnelling 1 Two-photon absorption 1 two-photon spectra 2
two-step spin transition 1 ultrafast processes 1 ultrafast spectroscopy 1
ultraviolet spectra 1 upconversion 1 upper excited states 1
UV excitation 1 UV/Vis spectroscopy 1 V3+ electronic structure 1
van der Waals complexes 1 Vanadium trisoxalate 1 variational techniques 1
VECTORS 1 vibrational circular dichroism 1 vibrational relaxation 1
vibrational spectra 1 vibrational spectroscopy 2 vibronic structure 1
vicarious nucleophilic substitution 1 visible light 1 visible radiation 1
water 1 water column 1 water oxidation 1
wave functions 2 weak intermolecular complexes 1 Wulf transition 1
X ray diffraction 1 x-ray crystallography 1 X-ray diffraction 11
X-ray single crystal and powder diffraction 1 XRD 2 Yb3+ 1
ylides 1 zero-field splittings 1 zinc 1

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Modif. 6/09/2005    D. Lovy