Sfoglia per Autore  

Opzioni
Mostrati risultati da 21 a 40 di 43
Titolo Data di pubblicazione Autori Tipo File
Real time propagation of the exact two component time-dependent density functional theory 2016 Egidi, Franco + 1.1 Articolo in rivista
Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures 2016 Egidi, Franco + 1.1 Articolo in rivista
Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations 2017 Egidi, FrancoScalmani, Giovanni + 1.1 Articolo in rivista
Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route 2017 Egidi, FrancoBaiardi, AlbertoBloino, JulienScalmani, GiovanniBarone, Vincenzo + 1.1 Articolo in rivista
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems 2017 GIOVANNINI, TOMMASOOLSZOWKA, MARTA KINGAEGIDI, FRANCOSCALMANI, GIOVANNICAPPELLI, Chiara + 1.1 Articolo in rivista
Current development of noncollinear electronic structure theory 2018 Egidi, Franco + 1.1 Articolo in rivista
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution 2018 Egidi, FrancoGiovannini, TommasoDel Frate, GianlucaVACCARO, Patrick HenryCappelli, Chiara + 1.1 Articolo in rivista
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study 2018 Egidi, FrancoLO GERFO, GiuliaMacchiagodena, MarinaCappelli, Chiara 1.1 Articolo in rivista
Computational simulation of vibrationally resolved spectra for spin-forbidden transitions 2018 Egidi, FrancoFusè, MarcoBaiardi, AlbertoBloino, JulienBarone, Vincenzo + 1.1 Articolo in rivista
Vibrational circular dichroism under the quantum magnifying glass: from the electronic flow to the spectroscopic observable 2019 Fusè, MarcoEgidi, FrancoBloino, Julien 1.1 Articolo in rivista
Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling 2019 Giovannini, TommasoMacchiagodena, MarinaAmbrosetti, MatteoPUGLISI, ALESSANDRALafiosca, PieroLo Gerfo, GiuliaEgidi, FrancoCappelli, Chiara 1.1 Articolo in rivista
Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems 2020 Giovannini T.Egidi F.Cappelli C. 1.1 Articolo in rivista
Molecular spectroscopy of aqueous solutions: a theoretical perspective 2020 Giovannini, TommasoEgidi, FrancoCappelli, Chiara 1.1 Articolo in rivista
Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects 2020 Marrazzini, GioiaGiovannini, TommasoEgidi, FrancoCappelli, Chiara 1.1 Articolo in rivista
Binding of SARS-CoV-2 to cell receptors: a tale of molecular evolution 2020 Gomez, SaraEgidi, FrancoCappelli, Chiara + 1.1 Articolo in rivista
Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution 2021 Gómez, SaraEgidi, FrancoPuglisi, AlessandraGiovannini, TommasoCappelli, Chiara + 1.1 Articolo in rivista
A polarizable three-layer frozen density embedding/molecular mechanics approach 2021 Egidi, FrancoAngelico, SaraLafiosca, PieroGiovannini, TommasoCappelli, Chiara 1.1 Articolo in rivista
Multilevel Density Functional Theory 2021 Marrazzini, GioiaGiovannini, TommasoScavino, MarcoEgidi, FrancoCappelli, ChiaraKoch, Henrik 1.1 Articolo in rivista
An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2− 2021 Giovannini T.Egidi F. + 1.1 Articolo in rivista
Amide Spectral Fingerprints are Hydrogen Bonding-Mediated 2022 Gómez, SaraEgidi, FrancoGiovannini, TommasoCappelli, Chiara + 1.1 Articolo in rivista
Mostrati risultati da 21 a 40 di 43
Legenda icone

  •  file ad accesso aperto
  •  file disponibili sulla rete interna
  •  file disponibili agli utenti autorizzati
  •  file non ad Accesso aperto
  •  file sotto embargo
  •  nessun file disponibile