Résultat(s) 1 - 4 résultats de 4 pour la requête 'Raucci, Umberto' Aller au contenu
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Résultat(s) 1 - 4 résultats de 4 pour la requête 'Raucci, Umberto', Temps de recherche: 1,41s Affiner les résultats
  1. 1
    A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates Merocyanine dyes as a case study
    A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates Merocyanine dyes as a case study
    par Tirri, Bernardino
    Publié dans: Journal of computational chemistry (2021)
    Autres auteurs: “...Raucci, Umberto...”

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  2. 2
    Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents GFP chromophore in water and methanol solution as case study
    Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents GFP chromophore in water and methanol solution as case study
    par Raucci, Umberto
    Publié dans: Journal of computational chemistry (2020)

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  3. 3
    An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions
    An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions
    par Raucci, Umberto
    Publié dans: Journal of computational chemistry (2020)

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  4. 4
    Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces An excited state proton transfer reaction as case study
    Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces An excited state proton transfer reaction as case study
    par Savarese, Marika
    Publié dans: Journal of computational chemistry (2017)
    Autres auteurs: “...Raucci, Umberto...”

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Journal Article Research Support, Non-U.S. Gov't TD-DFT 059QF0KO0R 147336-22-9 3229-70-7 Ab-initio molecular dynamics Green Fluorescent Proteins Methanol Monte Carlo sampling Phenols Protons Solvents Water Y4S76JWI15 absorption spectra density based indexes density functional theory electronic adiabaticity degree excited state polarity excited state proton transfer functional performance hybrid implicit/explicit solvation model non adiabatic coupling nonperiodic boundary conditions optical absorption spectra phenoxy radical proton coupled electron transfer
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