923 mots-clé listés :


π interactions 1 1,1'-binaphthyl-2,2'-dithiol 1 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine (DOPE) 1
11B and 1H NMR chemical shifts 1 14N 1 16O3 1
18O3 1 1H 1 2-Pyrone 1
2E state 1 3,5-Di(trifluoromethyl)acetophenone 1 31P 1
31P hyperfine coupling 1 3D oxalate networks 1 3D-QSAR 1
3MLCT 1 4 14-Dimethycholestane 1 57Fe Mössbauer spectroscopy 1
[1,2]-Stevens rearrangement 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
ab initio structure determination 1 absorption 1 absorption spectra 1
Acid effect 1 Activated ketones 1 activation energy 1
Adsorption 1 afterglow 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 all-solid-state lithium-ion batteries 1
allenes 1 AMDIS 1 aminoxyls 1
ammonium 1 amphiphiles 1 amphiphilic brushes 1
anharmonicity 2 anils 1 anisotropic diffraction peak broadening 1
anisotropic ligand fields 1 anisotropy 2 annulenes 1
anomeric 1 anoxic water 1 application 1
arenes 1 argentophilic interactions 1 aromatic compounds 1
aromaticity 5 aromatics 1 artemisinin 1
astrochemistry 1 Asymmetric 1 asymmetric catalysis 2
Asymmetric heterogeneous catalysis 1 Asymmetric hydrogenation 1 asymmetric synthesis 2
atom transfer radical polymerization (ATRP) 1 atom-molecule reactions 1 ATR-FTIR 1
attenuated total reflection 2 azepine 1 azides 1
azocine 1 Ba12F19Cl5 1 Ba2In2O5 1
Ba2Mg3F10 1 BaFBr 2 BaFI 1
BaMgF4:Eu 1 band models 1 barium 2
Barium fluorides 1 barium halides 2 barium periodate 1
barium strontium fluorohalides 1 Bariumfluorochloride 1 basis set 1
basis sets 2 binary compounds 1 BINDING 1
Binding assays 1 biogenic methane 1 biomimetic 1
biomimetic membrane 1 biosensors 1 bis-iminophosphoranes 1
bistability 1 block copolymers 1 blue phosphor 1
bond theory 1 bonding 2 boranils 1
boric acid 1 borohydrides 6 boron • hydrides • magnesium • metathesis • structure elucidation 1
boron-hydrogen species 2 bridged compounds (heterocyclic compounds) 1 BSA adsorption 1
CaF2 1 calcium 2 calcium borohydride 1
Calciumfluoride: Samarium 1 capillary electrophoresis 1 carbenes 1
carbenium ions 2 CASPT2 1 catalyst 2
CaTiO3:Pr 1 cation radical 1 cationic surfactant 1
cetylpyridinium bromide 1 charge exchange 1 charge transfer 8
chemical bonds 1 Chemical composition 1 chemical potential 1
chemical pressure 2 chemical reactions 2 chemical shift 1
chemical shifts 1 chemical stability 1 chemisorption 3
chiral anionic surfactant 1 chiral mesoporous silica 1 Chiral polymers 1
chiral resolution 2 chiral surfaces 2 chirality 4
chromium 1 chromium complexes 1 chromium(III)-tris-oxalate 1
Cinchonidine 2 Cinchonine 1 circular dichroism 5
circularly polarized luminescence 1 classical Coulomb energy 1 click chemistry 1
closoboranes 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 complex hydrides 1 computational chemistry 4
computer simulation 1 computer simulations 1 conceptual DFT 1
condensed matter 1 conducting materials 1 configuration determination 1
configuration interactions 2 configurational coordinate 1 configurational stability 1
conformation 2 conformers 1 continuum models 1
controlled release 1 cooperative effects 5 cooperativity 1
coordination bond 1 coordination chemistry 1 coordination modes 1
copper 2 copper peroxide 1 copper superoxide 1
correlation 1 COST 1 coupled cluster calculations 1
Cr(III) 1 Cr-substitution 1 creatine kinase 1
crown ethers 1 cryo-electron microscopy 1 cryptands 1
crystal and ligand fields 1 crystal Field 3 crystal fields 1
crystal growth 4 crystal growth contest 1 crystal structure 16
crystal structures 1 crystallinity 1 crystallography and society 1
cyanide bridging ligand 1 cyclic trimers 1 Cyclic voltammetry 3
cyclometallated ligand complexes 1 database 1 DC(8,9)PC 1
deconvolution 1 delays 1 delocalization 2
denaturation 1 dendrimers 1 density functional 1
density functional calculations 15 density functional method 1 density functional theory 27
DFT 6 DFT calculations 4 DFT on closoboranes 1
diazo compounds 1 dibenzylsquaramide 1 dielectric constant 1
dielectric properties 1 diffraction 1 dinuclear complexes 1
Dioxygen sensors 1 dipyrido[3,2-a:2',3'-c]phenazines 1 directed self-assembly 1
disorder 1 disordered crystals 1 disordered solids 1
disordered structure 1 dissociation energies 1 DNA recognition 1
dodecaborate 1 domain effects 1 donor-acceptor systems 5
Donoreacceptor systems 1 Donor–acceptor compound 1 doping 1
DTA 1 dust, extinction 1 edge channel 1
education 1 eigenvalues and eigenfunctions 1 elasticity 1
electrical conductivity 1 electrically charged ionophore 1 electrochemical impedance spectroscopy 1
electrochemistry 3 electron correlations 1 electron density 2
Electron energy loss spectroscopy (EELS) 1 electron gas 1 electron localization 1
electron localization function 1 electron scattering 1 electron spin resonance 1
electron transfer 3 electron transfer • femtochemistry • fluorescent probes • molecular dynamics • time-resolved spectroscopy 1 Electronic spectroscopy 1
electronic states 1 electronic structure 2 electrostatic potentials 1
elpasolite 1 embedding 5 embedding potential 2
embedding theory 1 enantiodiscrimination 1 Enantioselective hydrogenation 2
enantioselectivity 2 encapsulation 1 energy conversion 1
energy migration 2 energy transfer 3 entropy 1
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 1 Europium fluorides 1 europium • luminescence • self-assembly • supramolecular chemistry • trinuclear complexes 1
Exchange interaction 1 exchange-correlation functional 1 exchange-energy functional 1
excitation energies 2 excitation energy hopping 1 excitation energy transfer 1
excited states 3 Experimental study 2 external pressure 1
extrusion 1 f-f transitions 1 Fano resonance 1
fas-solid interface 1 Fe(II) compunds 1 femtosecond laser 1
ferroelectric monodomains 1 FG method 1 fluorescence 5
fluorescence line narrowing 2 fluorescence spectroscopy 1 fluorescence spetcra 1
fluorescent materials 1 fluorescent probes 1 fluoride 1
fluorides 5 fluorination 1 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
frozen-density 1 frozen-density embedding theory 1 fullerenes 1
Functional coupling 1 Förster transfer 1 f–f transitions 1
gadolinium 1 galactose oxidase 1 GC-CMS 1
general studies of phase transitions 1 gold 5 gold nanoparticles 2
Grignard reagents 1 ground states 1 guest host interaction 1
HAMSTER OVARY CELLS 1 heat capacity 1 heavy fermions 1
helical cation 1 helical structures 6 helicate 1
helicates 1 helicenes 4 heme 1
HEPT 1 heterobimetallic complexes 1 heterocycles 3
heterodinuclear complexes 1 heterometallic 1 Hexagonal Crystal Structure 1
HF calculations 1 hHelicenes 1 high energy density material 1
high energy density material (HEDM) 1 high pressure 4 high pressure lifetime 1
high pressure luminescence 1 high pressures 1 high spin-low spin relaxation 1
high triplet energy 1 high-pressure 1 high-resolution spectroscopy 1
high-speed optical techniques 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 homogeneity 1 host-guest systems 2
hybrid quantum mechanical/molecular mechanics (QM/MM) approaches 1 hydride 1 Hydrides 4
hydrogen 1 hydrogen absorbing materials 1 hydrogen bonding 3
hydrogen bonds 1 hydrogen desorption under dynamic vacuum 1 hydrogen neutral atoms 1
hydrogen neutral molecules 1 Hydrogen storage 9 Hydrogen storage material 1
hydrogen storage materials 5 hydrogen transfer 2 hydrogen-bonded complexes 1
Hydrogenation 2 hydrolysis 2 hyperfine structure 2
hysteresis 2 impedance spectroscopy 1 implant 1
impurity absorption spectra 1 in situ experiments 1 in situ spectroscopy 3
in situ XANES 1 incentive science 1 indoline 1
Inelastic X-ray scattering 1 infrared and Raman spectroscopy 2 injection-molding 1
inorganic cluster 1 inorganic compounds 5 inorganic hybrid composites 1
inorganic synthesis 2 insertion 1 instability 1
insulators 1 integer quantum Hall effect 1 intermetallic 2
intermetallic compound 1 intermolecular interactions 2 internal rotation 1
interrnational year of crystallography 2014 1 interstellar hydroxylamine chemistry 1 intersystem crossing 5
Intra cavity laser absorption spectroscopy (ICLAS) 1 intramolecular charge-transfer 1 Inversion of enantioselectivity 1
inverted hexagonal structure 1 ion pairs 1 Ion substitution 1
ionic liquids 1 ionophore-based membranes 1 IR 2
IR frequency shifts 1 IR spectra 1 IR spectroscopy 3
iron 4 iron complexes 3 iron(II) complex 1
Iron(II) complexes 2 iron(II) coordination compounds 2 irreversible phase transition 1
ISM: molecules 1 isomerization 2 Jahn-Teller distortion 1
Jahn-Teller effect 1 Jahn-Teller effects 1 Ketopantolactone 1
keystone mechanism 1 kinetic energy functional 5 kinetic resolution 1
kinetic-energy functional 1 kinetics 2 KSCED 1
L-arginine 1 L-Proline 1 lake Lugano methane 1
lanthanide 2 lanthanides 5 laser 1
laser photoexcitation 1 laser spectroscopy 1 lattice vibrations 1
Le Bail fit 1 lead halides 1 lead periodates 1
LIESST 4 LIESST effect 1 ligand field theory 1
ligand-field 1 ligand-field states 2 ligand-field theory 1
light induced thermal hysteresis 1 linear-response 1 lipid bilayer 1
lipid nanotube 1 lipid nanotubes 2 lipid self-assembly 1
liposomes 2 liquid crystals 2 liquid-crystals 1
lithium sulfides 1 Londo-Hückel 1 low efficiency roll-off 1
low index single crystal surfaces 1 Low Temperature Gel Method 1 luminescence 16
luminescence quenching 1 Luminescence spectroscopy 1 luminescent materials 1
macrocyclic ligands 1 Magnesium fluorides 1 magnetic impurities 1
magnetic phase transition 1 magnetic properties 4 Magnetic property 1
magnetism 1 magnetization 1 magnetization curves 1
main group elements 1 malaria 1 manganese complexes 2
manganese compounds 1 Manuka honey 1 matrix decomposition 1
matrix isolation 1 MBE 1 measurement by laser beam 1
Mechanism 1 mechanochromic polymer 1 mechanochromism 1
mechanoelastic model 1 melittin 3 membranes 1
metal 1 metal carbenes 1 metal hydrides 2
metal interactions 1 metal-metal interactions 1 metallacycles 1
metalloenzyme catalyzed reaction 1 metallomesogens 1 metastable compounds 1
metastable states 1 metathesis 2 methods: laboratory 1
Mg(BH4)2 1 microfluidic systems 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 4
molecular dynamics method 1 molecular electronic states 1 molecular magnetism 1
molecular mechanics 1 molecular modeling 1 molecular upconversion 1
Monte Carlo methods 1 Monterey 1 multi pixel photon counter (MPPC) 1
multi-level 1 multi-level simulations 2 multichromophoric systems 1
multiconfigurational SCF theory 1 multiplet structure 1 Mutagenesis, site-directed 1
N ligands 4 N-hydroxyamino 1 N8 isomers 1
nanoarchitecture 1 nanocrystals 3 nanographene 1
nanoparticles 7 nanorods 1 nanostructures 1
nanowires 1 Naphthopyranone 1 near infrared luminescence 1
Near-IR luminescence 1 neodymium 1 neural network 1
neutron diffraction 2 nickel 2 NINO 1
nitrate reductase 1 nitrite 1 nitrogen clusters 1
nitrogen heterocycles 2 NOE 1 non-covalent interactions 1
nonadiabatic multiphonon relaxation 1 nuclear magnetic resonance 1 nuclear spin 1
octahydrotriborate 1 one-dimensional polymer structures 1 ONIOM 1
optical activity 2 optical centre 1 optical hole burning 1
optical materials 1 optical properties 2 Optical property 1
optical sensors 1 optical spectrometers 1 optical spectroscopy 2
optical studies 1 optical waveguide lightmode spectroscopy 1 Optically active materials 1
orbital-free embedding 5 orbital-free embedding theory 1 orbital-free theories 1
orbitals 1 organic 1 organic compounds 3
organic electronics 1 organic fiber 1 organocatalysis 1
organometallic complexes 1 organometallic compounds 1 outreach initiative 1
oxalate networks 3 oxetanes 1 oxonium ylides 1
oxygen vacancies 1 Ozone 1 P ligands 3
Palladium 1 palladium complexes 1 patterning 1
PEPTIDES 2 perovskite 1 persistent luminescence 2
persistent spectral hole burning 1 perturbation theory 3 pH sensing 1
phase transition 3 phase transitions 1 phenol 1
PHOLED 1 phonon-assisted energy transfer 1 Phonons 1
phosphaalkene 2 phosphaallenes 1 phosphaallylic radical 1
phosphinines 1 phosphorus 2 photocatalysis 2
photochemistry 6 photochromism 1 photodegradation 1
photodetectors 1 Photodynamic therapy 1 photoexcitation 1
photography 1 photoinduced bistability 1 photoinduced electron transfer 2
photoluminescence 1 photolysis 1 photomagnetism 1
photophysical effects 1 photophysical properties 4 photophysics 4
photophysics and photochemistry 1 photostability 1 Photostimulated luminescence 1
photoswitching 1 photosynthesis 1 photovoltaics 1
phthalocynanines 1 Physical adsorption 1 physics computing 1
physisorption 2 planar lipid bilayers 1 Platinum 2
pm-irras 1 point defects 1 polarization 1
polarized Raman, hyperpolarizability 1 polycyclic aromatic hydrocarbons 1 polydiacetylene 1
polyelectrolyte 1 polyelectrolyte multilayers 1 polyelectrolytes 1
polylactic acid 1 polymers 1 polymers (inorganic) 1
polymorphism 1 polynuclear complexes 2 Polypyridyl ligands 1
Polysiloxanes 1 pore-forming peptide 1 porosity 1
porphycenes 2 positive ions 1 potassium borohydride 1
potassium dihydrogen phosphate 1 probes 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 push-pull chromophores 1
Q-switching 1 quadrupolar molecules 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 quasielastic neutron scattering 1 radiation chemistry 1
radiationless deactivation 1 radical anion 3 radicals 4
Raman 3 Raman and infrared spectroscopy 1 Raman spectroscopy 10
rare earth 1 Rare earth compounds 1 rare-earth doped materials 1
rare-earth elements 2 reaction mechanisms 2 reactive ball milling 1
rearrangements 1 redox chemistry 5 regioselectivity 2
relaxation dynamics 1 resonant and phonon-assisted excitation energy migration 1 resonant energy transfer 1
retention of configuration 1 reverse transcriptase 1 ring contraction 2
Ring-substituted acetophenones 1 rotating magnetic field 1 ruthenium 4
ruthenium complexes 2 Ruthenium(II) complex 1 Ruthenium(II) complexes 1
Ruthenium(II) polypyridyl complexes 1 Rydberg states 1 S ligands 1
salophen 1 samarium 6 sams 1
scaffolds 1 scalar field theory 1 scaling relations 1
SCF calculations 3 school science 1 SEAr 1
self-assembly 6 self-organization in macromolecules 1 Semliki Forest virus system 1
sensors 1 Si/SiGe heterostructure 1 silica 1
silico-aluminate 1 silicon 1 silver 1
single cell manipulation 1 single channel monitoring 1 single exponential decay detector 1
single photon time resolution 1 SiPM 1 size separation 1
Sm2+ 3 SNAr 1 sodium compounds 1
sodium ortho-periodates 1 solid electrolyte 1 solid lasers 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
solid-state electrolytes 1 solutes 1 solution growth 1
solvatation 1 solvation 2 solvation dynamics 1
solvatochromism 2 solvent effects 2 solvent-responsive behavior 1
solvents 1 somatostatin analogue 1 spectral diffusion 2
spectral hole burning 1 spectral line breadth 1 spectral tuning 1
spectroelectrochemistry 1 spectroscopy 3 spectrum assignment 1
spin crossover 18 spin delocalization 1 spin dynamics 1
spin glasses 1 spin labeling 1 spin relaxation 1
spin transition 1 spin-crossover 3 spin-transition 1
spin-transition solid 1 spiro compounds 1 SrAl2O4 1
SrF2 1 SrFBr 2 stereochemistry 1
stereoelectronic 1 stereoelectronic effects • electron delocalization • hyperconjugation • density functional theory 1 stereoselectivity 1
sterically induced torsion 1 Storage phosphor 1 strong vibronic coupling limit 1
strontium 1 strontium compounds 1 structural changes 1
structure elucidation 2 structure refinement 1 structure-property relationship 1
SUBSTANCE-P 1 subsystem quantum mechanics 1 subsystems 1
sulfonylation 1 supported lipid bilayer 1 supported lipid bilayers (SLBs) 1
supramolecular materials 1 Surface chemical reaction 1 surface-initiated ATRP 1
swimming microrobots 1 synchrotron radiation 1 synchrotron X-ray diffraction 1
Synthesis 1 synthetic methods 1 Tachykinin NK1 receptor 1
targeted drug delivery 1 tautomerism 2 TD-DFT 1
TDDFT 1 TDDFT calculations 1 temperature lifetime 1
tensors 1 ternary metal hydrides 1 tetraborate 1
tetrathiafulvalene 4 tetrathiafulvalenes 3 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 thermal oxidation resistance 1 thermodynamic control 1
thermodynamic properties 2 thermodynamics 2 thin films 2
time delay 1 time resolution 1 time-dependent density functional 1
time-domain analysis 1 time-resolved anisotropy 1 time-resolved spectroscopy 2
timing jitter 1 TiO2 1 TiO2, malonic acid 1
TOF-PET 1 torsion effusion vapor pressure measurements 1 total energy bifunctional 1
transient absorption 2 transition metal 1 transition metal complexes 2
transition metal compounds 1 transition moments 1 transition states 3
triazaphenalene 1 tripodal ligands 1 TSAR 1
TTF 1 tunnelling 1 Two-photon absorption 1
two-photon spectra 2 two-step spin transition 1 ultrafast methods 1
ultrafast processes 1 ultrafast spectroscopy 3 ultrafast vibrational spectroscopy 1
ultraviolet spectra 1 ultraviolet spectroscopy 1 upconversion 1
upper excited states 1 UV excitation 1 UV/Vis spectroscopy 3
V3+ electronic structure 1 valley splitting 1 van der Waals complexes 1
Vanadium trisoxalate 1 vaporization thermodynamics 1 variational techniques 1
VECTORS 1 vibrational circular dichroism 1 vibrational frequencies 2
vibrational relaxation 1 vibrational spectra 2 vibrational spectroscopy 2
vibronic structure 1 vicarious nucleophilic substitution 1 visible light 1
visible radiation 1 visible spectroscopy 1 water 1
water column 1 water oxidation 1 wave attenuation 1
wave functions 5 weak intermolecular complexes 1 Wulf transition 1
X ray diffraction 1 x-ray crystallography 1 X-ray diffraction 13
X-ray diffraction studies 1 X-ray powder diffraction 1 X-ray single crystal and powder diffraction 1
XRD 2 Yb3+ 1 ylides 2
zero-field splittings 1 zinc 1

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Modif. 6/09/2005    D. Lovy