Sfoglia per Autore EGIDI, Franco
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies
2011 Egidi, Franco; Bloino, J; Cappelli, Chiara
Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model
2012 Egidi, Franco; Barone, Vincenzo; Bloino, Julien; Cappelli, Chiara
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach
2013 Egidi, F.; Bloino, J.; Cappelli, Chiara; Barone, Vincenzo; Tomasi, J.
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine
2013 Egidi, Franco; Bloino, J.; Cappelli, Chiara; Barone, Vincenzo
Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical
2013 Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Egidi, Franco; Puzzarini, Cristina
The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?
2013 Lipparini, F.; Egidi, F.; Cappelli, Chiara; Barone, Vincenzo
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol
2014 Egidi, Franco; Giovannini, Tommaso; Piccardo, Matteo; Bloino, Julien; Cappelli, Chiara; Barone, Vincenzo
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, Franco; Bloino, JULIEN ROLAND MICHEL; Chiara, Cappelli; Barone, Vincenzo
Synthesis and Optical Properties of Imidazole-Based Fluorophores having High Quantum Yields
2014 Marco, Lessi; Chiara, Manzini; Pierpaolo, Minei; Perego, Luca A.; Bloino, JULIEN ROLAND MICHEL; Egidi, Franco; Barone, Vincenzo; Andrea, Pucci; Fabio, Bellina
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule
2014 Egidi, Franco; Mireia, Segado; Henrik, Koch; Cappelli, Chiara; Barone, Vincenzo
Theoretical models for the calculation of electric properties and raman spectra of molecules in solution
2014 Egidi, Franco
Calculation of Molecular Properties in Solution
2015 Egidi, Franco; Cappelli, Chiara
Origin invariance in vibrational resonance Raman optical activity
2015 Vidal, Luciano Nassif; Egidi, Franco; Barone, Vincenzo; Cappelli, Chiara
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool
2015 Licari, Daniele; Baiardi, Alberto; Biczysko, MALGORZATA AGNIESZKA; Egidi, Franco; Latouche, Camille; Barone, Vincenzo
The consequences of improperly describing oscillator strengths beyond the electric dipole approximation
2015 Lestrange, Patrick J.; Egidi, Franco; Li, Xiaosong
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches
2015 Egidi, F.; Russo, R.; Carnimeo, I.; D'Urso, A.; Mancini, Giordano; Cappelli, Chiara
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, Franco; Carnimeo, Ivan; Cappelli, Chiara
General strategy for computing nonlinear optical properties of large neutral and cationic organic chromophores in solution
2015 Benassi, Enrico; Egidi, Franco; Barone, Vincenzo
Real time propagation of the exact two component time-dependent density functional theory
2016 Goings, Joshua J.; Kasper, Joseph M.; Egidi, Franco; Sun, Shichao; Li, Xiaosong
Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation
2016 Williams-Young, David; Egidi, Franco; Li, Xiaosong
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