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ab absorption acetamide adf afmm aimd aladan amber amber99sb amide aminoacids amphiphiles antibiotic antimicrobial antimicrobialpeptide antimicrobialpeptides aromaticaminoacids b3lyp becke benzene benzene-h20 benzene-water bilayer bilayers calculations carbenium carbocation casscf cation-pi cea cells charge charge-transfer chemistry chiral claire click cluster clusters coarsegrain coarsegrained coarse-grained coarse-grained-models collagen colloids compounds conventions convergence coupled_oscillators cpmd cristal cristalviolet crystalstructure crystalviolet cv ddft defects dendrimres dft dpc dppg dr1 drf dynamics edft efd efish electricdipole electron elph energy enzyme esses excited excitedstate experiment experiments femtosecond field fields file-import-09-05-18 finite fluorescence force forcefields forcematching formaldehyde formamide formation fuelcell functional functionals gap gaussian geometruoptimization gp41 gromacs guanine gw helge helix hiv homo-lumo hrs hydrogenloss hyperpolarizability hyperpoparizability hyperralayscattering imaging imidazole implementation indanonce indole initio interfaces ions lamellar lanthanides lasim lc-tddft light lipid lipidmonolayers lipids lippert liquiscrystals local_fields lsdau magainin magainine malachitegreen marivi mathematique mc md melittin melitttin membrane membraneprotein metadynamics metal method methylorange methylviolet mgcni3 micelle micelles microscopy microsolvation mixed-valence model moleculardynamics moment myosin nan3 nlo nlodye nlodyes nlopredict nma nmr non-covalent nonlinear octopus octupolar oniom onl onsager opls oplsaa optic optical optics organic oxadiazole parallel_tempering pcm pdb pem peptide peptides perdew phasediagram phases photodetachment planeity pna polarisability polyimide polymer pore pores porphin porphyrin pp pp2 proc protein proteine protontransfert puroindoline pyridilaxazole qacr qchem qmmm qm-mm quild rayleigh realtddft remd reorganization resistance review saop scattering scrf sds sers sgh shg siesta simulation simulations solar solarcells solid solute_tempering solvation solvationdynamics solvent sos spce spectrum states structure surface surfactants tddft tetramer theory thiadiazole tip5p tps transfert transition transport triazole trp trpzip tryptophan tryptophane two-photon two-states-model umbrella_sampling uv vanderwaals vesicule vibration violet water xray

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