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Titolo Data di pubblicazione Autore(i) File
Calculation of Molecular Properties in Solution In corso di stampa F., Egidi; Cappelli, Chiara
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches In corso di stampa F., Egidi; R., Russo; I., Carnimeo; A., D'Urso; G., Mancini; Cappelli, Chiara
Strain-Induced Plasmon Confinement in Polycrystalline Graphene 1-gen-2023 Zanotto, Simone; Bonatti, Luca; Pantano, Maria F; Mišeikis, Vaidotas; Speranza, Giorgio; Giovannini, Tommaso; Coletti, Camilla; Cappelli, Chiara; Tredicucci, Alessandro; Toncelli, Alessandra
Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach 1-gen-2015 Franco, Egidi; Ivan, Carnimeo; Cappelli, Chiara
Origin invariance in vibrational resonance Raman optical activity 1-gen-2015 Vidal, Luciano N; Egidi, Franco; Barone, Vincenzo; Cappelli, Chiara
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 1-gen-2014 Franco, Egidi; Mireia, Segado; Henrik, Koch; Cappelli, Chiara; Vincenzo, Barone
A Combination of Transient 2D-IR Experiments and ab initio Computations Sheds Light on the Formation of the Charge-Transfer State in Photoexcited Carbonyl Carotenoids 1-gen-2014 Mariangela Di, Donato; Mireia Segado, Centellas; Andrea, Lapini; Manuela, Lima; Francisco Jose Avila, Ferrer; Fabrizio, Santoro; Cappelli, Chiara; Roberto, Righini
A Robust and Effective Time-Independent Route to the Calculation of Resonance Raman Spectra of Large Molecules in Condensed Phases with the Inclusion of Duschinsky, Herzberg–Teller, Anharmonic, and Environmental Effects 1-gen-2014 Franco, Egidi; Julien, Bloino; Cappelli, Chiara; Vincenzo, Barone
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases 1-gen-2014 Enrico, Benassi; Cappelli, Chiara; Benedetta, Carlotti; Vincenzo, Barone
Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations 1-gen-2014 Cappelli, Chiara; Duce, Celia; Mauro, Formica; Vieri, Fusi; Ghezzi, Lisa; Luca, Giorgi; Mauro, Micheloni; Paola, Paoli; Patrizia, Rossi; Tine', MARIA ROSARIA
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 1-gen-2014 Franco, Egidi; Tommaso, Giovannini; Matteo, Piccardo; Julien, Bloino; Cappelli, Chiara; Vincenzo, Barone
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore 1-gen-2014 Andrea, Lapini; Pierangelo, Fabbrizzi; Matteo, Piccardo; Mariangela di, Donato; Luisa, Lascialfari; Paolo, Foggi; Stefano, Cicchi; Malgorzata, Biczysko; Ivan, Carnimeo; Fabrizio, Santoro; Cappelli, Chiara; Roberto, Righini
A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications 1-gen-2013 Lipparini, Filippo; Cappelli, Chiara; V., Barone
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 1-gen-2013 M., Caricato; F., Lipparini; Cappelli, Chiara; V., Barone
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 1-gen-2013 Andrea Pietropolli, Charmet; Paolo, Stoppa; Nicola, Tasinato; Santi, Giorgianni; Vincenzo, Barone; Malgorzata, Biczysko; Julien, Bloino; Cappelli, Chiara; Ivan, Carnimeo; Cristina, Puzzarini
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 1-gen-2013 Ivan, Carnimeo; Cristina, Puzzarini; Nicola, Tasinato; Paolo, Stoppa; Andrea Pietropolli, Charmet; Malgorzata, Biczysko; Cappelli, Chiara; Vincenzo, Barone
Conformational Analysis of Gly-Ala-NHMe in D2O and DMSO Solutions: a 2D-IR Study. 1-gen-2013 Marco, Candelaresi; Elena, Ragnoni; Cappelli, Chiara; Alessandro, Corozzi; Manuela, Lima; Susanna, Monti; Mennucci, Benedetta; Francesca, Nuti; Anna Maria, Papini; Paolo, Foggi
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: the Case of Nicotine 1-gen-2013 F., Egidi; J., Bloino; Cappelli, Chiara; V., Barone
Duschinsky, Herzberg-Teller and Electronic Resonance Interferential Effects in the Resonance Raman Spectra and excitation profiles of Pyrene 1-gen-2013 F., Avila; V., Barone; Cappelli, Chiara; F., Santoro
Effective Time-Independent Studies on Resonance Raman Spectroscopy of Trans-stilbene including Duschinsky effect 1-gen-2013 N., Lin; V., Barone; Cappelli, Chiara; X., Zhao; K., Ruud; F., Santoro