Sfoglia per Autore  EGIDI, FRANCO

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Mostrati risultati da 1 a 20 di 40
Titolo Data di pubblicazione Autori Tipo File
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies 1-gen-2011 EGIDI, FRANCOBloino JCAPPELLI, Chiara 2.1 Contributo in volume (Capitolo o Saggio)
Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model 1-gen-2012 EGIDI, FRANCOBarone VincenzoBloino Julien + 1.1 Articolo in rivista
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine 1-gen-2013 EGIDI, FRANCOJ. BloinoCAPPELLI, ChiaraBARONE, Vincenzo 1.1 Articolo in rivista
The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? 1-gen-2013 F. EgidiCAPPELLI, ChiaraBARONE, Vincenzo + 1.1 Articolo in rivista
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach 1-gen-2013 F. EgidiJ. BloinoCAPPELLI, ChiaraBARONE, Vincenzo + 1.1 Articolo in rivista
Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical 1-gen-2013 Barone, VincenzoBiczysko, MalgorzataBloino, JulienEgidi, FrancoPuzzarini, Cristina 1.1 Articolo in rivista
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 1-gen-2014 EGIDI, FRANCOCAPPELLI, ChiaraBARONE, Vincenzo + 1.1 Articolo in rivista
Synthesis and Optical Properties of Imidazole-Based Fluorophores having High Quantum Yields 1-gen-2014 Julien BloinoEGIDI, FRANCOBARONE, Vincenzo + 1.1 Articolo in rivista
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 EGIDI, FRANCOJulien BloinoBARONE, Vincenzo + 1.1 Articolo in rivista
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 1-gen-2014 EGIDI, FRANCOGIOVANNINI, TOMMASOPICCARDO, MATTEOBLOINO, JULIENCAPPELLI, ChiaraBARONE, Vincenzo 1.1 Articolo in rivista
Theoretical models for the calculation of electric properties and raman spectra of molecules in solution 2-dic-2014 Egidi, Franco Doctoral Thesis
Calculation of Molecular Properties in Solution 1-gen-2015 EGIDI, FRANCOCAPPELLI, Chiara 2.1 Contributo in volume (Capitolo o Saggio)
General strategy for computing nonlinear optical properties of large neutral and cationic organic chromophores in solution 1-gen-2015 Egidi, FrancoBarone, Vincenzo + 1.1 Articolo in rivista
Origin invariance in vibrational resonance Raman optical activity 1-gen-2015 EGIDI, FRANCOBARONE, VincenzoCAPPELLI, Chiara + 1.1 Articolo in rivista
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 EGIDI, FRANCOCARNIMEO, ivanCAPPELLI, Chiara 1.1 Articolo in rivista
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches 1-gen-2015 F. EgidiMANCINI, GIORDANOCAPPELLI, Chiara + 1.1 Articolo in rivista
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool 1-gen-2015 LICARI, DANIELEBAIARDI, ALBERTOBICZYSKO, MALGORZATA AGNIESZKAEGIDI, FRANCOLATOUCHE, CAMILLEBARONE, Vincenzo 1.1 Articolo in rivista
The consequences of improperly describing oscillator strengths beyond the electric dipole approximation 1-gen-2015 Egidi, Franco + 1.1 Articolo in rivista
Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures 1-gen-2016 Egidi, Franco + 1.1 Articolo in rivista
Real time propagation of the exact two component time-dependent density functional theory 1-gen-2016 Egidi, Franco + 1.1 Articolo in rivista
Mostrati risultati da 1 a 20 di 40
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