loison's tags

ab absorption adf amber amber99sb amide aminoacids amphiphiles antibiotic antimicrobial antimicrobialpeptide antimicrobialpeptides aromaticaminoacids becke benzene benzene-h20 benzene-water bilayer bilayers calculations carbenium carbocation casscf cation-pi cea charge-transfer chiral claire cluster coarsegrain coarsegrained coarse-grained coarse-grained-models collagen compounds conventions convergence coupled_oscillators cpmd cristal cristalviolet crystalstructure crystalviolet cv ddft defects dft dpc drf dynamics efd electricdipole elph enzyme esses excited excitedstate experiment experiments femtosecond fields fluorescence force forcefields forcematching formamide fuelcell functional functionals gaussian geometruoptimization gp41 gromacs helge helix hiv hrs hyperpolarizability hyperpoparizability hyperralayscattering imaging imidazole indole initio interfaces ions lamellar lanthanides lasim lc-tddft light lipid local_fields lsdau magainin magainine malachitegreen marivi mc md melittin melitttin membrane membraneprotein metadynamics metal methylorange methylviolet mgcni3 micelle micelles microsolvation mixed-valence model molecules nlo nlopredict nmr non-covalent nonlinear octopus octupolar oniom onl onsager opls oplsaa optic optical optics organic parallel_tempering pcm pdb pem peptide peptides perdew phasediagram phases photodetachment planeity pna polarisability polyimide pore pores porphin porphyrin proc protein proteine protontransfert puroindoline qacr qchem qmmm qm-mm quild rayleigh remd resistance review saop scattering scrf sds sgh shg siesta simulation simulations small solute_tempering solvation solvationdynamics solvent spce spectrum states structure surfactants tddft tetramer theory tip5p tps transfert triazole trp trpzip tryptophan tryptophane two-photon two-states-model umbrella_sampling uv vanderwaals vesicule vibration violet water xray

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