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Mostrati risultati da 1 a 20 di 62
Titolo Data di pubblicazione Autori Tipo File
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 2014 EGIDI, FRANCOGIOVANNINI, TOMMASOPICCARDO, MATTEOBLOINO, JULIENCAPPELLI, ChiaraBARONE, Vincenzo 1.1 Articolo in rivista
An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions 2016 GIOVANNINI, TOMMASOCAPPELLI, Chiara + 1.1 Articolo in rivista
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation? 2016 GIOVANNINI, TOMMASOCAPPELLI, Chiara + 1.1 Articolo in rivista
Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation 2017 Cannelli, OlivieroGiovannini, TommasoBaiardi, AlbertoCappelli, Chiara + 1.1 Articolo in rivista
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches 2017 GIOVANNINI, TOMMASOLAFIOSCA, PieroCAPPELLI, Chiara 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
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution 2018 Giovannini, TommasoDel Frate, GianlucaLafiosca, PieroCappelli, Chiara 1.1 Articolo in rivista
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions 2018 Giovannini, TommasoAMBROSETTI, MatteoCappelli, Chiara 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
Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study 2018 Cannelli, OlivieroGiovannini, TommasoCappelli, ChiaraElisei, Fausto + 1.1 Articolo in rivista
Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ model 2019 Giovannini, TommasoPuglisi, AlessandraAmbrosetti, MatteoCappelli, Chiara 1.1 Articolo in rivista
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes 2019 Giovannini, TommasoRISO, Rosario RobertoAmbrosetti, MatteoPuglisi, AlessandraCappelli, Chiara 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
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes 2019 Giovannini T.Ambrosetti M.Cappelli C. 1.1 Articolo in rivista
Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study 2019 Puglisi, AlessandraGiovannini, TommasoANTONOV, LiudmilCappelli, Chiara 1.1 Articolo in rivista
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects 2019 Giovannini, TommasoLafiosca, PieroChandramouli, BalasubramanianBarone, VincenzoCappelli, Chiara 1.1 Articolo in rivista
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles 2019 Giovannini T.GRAZIOLI, LauraAmbrosetti M.Cappelli C. 1.1 Articolo in rivista
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions 2019 Giovannini, TommasoAmbrosetti, MatteoCappelli, ChiaraFrediani, Luca + 1.1 Articolo in rivista
A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics 2019 Giovannini, TommasoCORNI, StefanoCappelli, Chiara + 1.1 Articolo in rivista
Development of fully atomistic approaches to model response properties of complex systems 2019 Giovannini, Tommaso Doctoral Thesis
Mostrati risultati da 1 a 20 di 62
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