Sfoglia per Autore  EGIDI, FRANCO

Opzioni
Mostrati risultati da 1 a 20 di 43
Titolo Data di pubblicazione Autori Tipo File
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies 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 2012 EGIDI, FRANCOBarone VincenzoBloino Julien + 1.1 Articolo in rivista
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine 2013 EGIDI, FRANCOJ. BloinoCAPPELLI, ChiaraBARONE, Vincenzo 1.1 Articolo in rivista
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach 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 2013 Barone, VincenzoBiczysko, MalgorzataBloino, JulienEgidi, FrancoPuzzarini, Cristina 1.1 Articolo in rivista
The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? 2013 F. EgidiCAPPELLI, ChiaraBARONE, Vincenzo + 1.1 Articolo in rivista
Synthesis and Optical Properties of Imidazole-Based Fluorophores having High Quantum Yields 2014 Julien BloinoEGIDI, FRANCOBARONE, Vincenzo + 1.1 Articolo in rivista
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 2014 EGIDI, FRANCOCAPPELLI, ChiaraBARONE, Vincenzo + 1.1 Articolo in rivista
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
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 2014 EGIDI, FRANCOJulien BloinoBARONE, VincenzoChiara Cappelli 1.1 Articolo in rivista
Theoretical models for the calculation of electric properties and raman spectra of molecules in solution 2014 Egidi, Franco Doctoral Thesis
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 2015 EGIDI, FRANCOCARNIMEO, ivanCAPPELLI, Chiara 1.1 Articolo in rivista
General strategy for computing nonlinear optical properties of large neutral and cationic organic chromophores in solution 2015 Egidi, FrancoBarone, Vincenzo + 1.1 Articolo in rivista
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches 2015 F. EgidiMANCINI, GIORDANOCAPPELLI, Chiara + 1.1 Articolo in rivista
Origin invariance in vibrational resonance Raman optical activity 2015 EGIDI, FRANCOBARONE, VincenzoCAPPELLI, Chiara + 1.1 Articolo in rivista
Calculation of Molecular Properties in Solution 2015 EGIDI, FRANCOCAPPELLI, Chiara 2.1 Contributo in volume (Capitolo o Saggio)
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool 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 2015 Egidi, Franco + 1.1 Articolo in rivista
Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation 2016 Egidi, Franco + 1.1 Articolo in rivista
Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated molecule 2016 Egidi, FrancoBarone, VincenzoANDREONI, WANDA + 1.1 Articolo in rivista
Mostrati risultati da 1 a 20 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