Sfoglia per Autore
General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects
2013 Baiardi, Alberto; Bloino, JULIEN ROLAND MICHEL; Barone, Vincenzo
A general time-dependent route to Resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects
2014 Baiardi, A.; Bloino, J.; Barone, V.
New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra
2014 Barone, Vincenzo; Baiardi, Alberto; Bloino, Julien
Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3]2+ as a case study
2014 Baiardi, A.; Latouche, C.; Bloino, J.; Barone, V.
Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment
2015 Baiardi, Alberto; Mendolicchio, Marco; Barone, Vincenzo; Fronzoni, Giovanna; Cardenas Jimenez, Gustavo Adolfo; Stener, Mauro; Grazioli, Cesare; De Simone, Monica; Coreno, Marcello
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
Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods
2016 Banerjee, Shiladitya; Baiardi, Alberto; Bloino, Julien; Barone, Vincenzo
General formulation of vibronic spectroscopy in internal coordinates
2016 Baiardi, Alberto; Bloino, Julien; Barone, Vincenzo
Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches
2017 Baiardi, Alberto; Bloino, Julien; Barone, Vincenzo
Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation
2017 Cannelli, Oliviero; Giovannini, Tommaso; Baiardi, Alberto; Carlotti, Benedetta; Elisei, Fausto; Cappelli, Chiara
Vibrational Density Matrix Renormalization Group
2017 Baiardi, Alberto; Stein, Christopher J.; Barone, Vincenzo; Reiher, Markus
Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra
2017 Baiardi, A.; Paoloni, L.; Barone, V.; Zakrzewski, V. G.; Ortiz, J. V.
Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route
2017 Egidi, Franco; Williams-Young, David B.; Baiardi, Alberto; Bloino, Julien; Scalmani, Giovanni; Frisch, Michael J.; Li, Xiaosong; Barone, Vincenzo
Spectroscopic Characterization of Key Aromatic and Heterocyclic Molecules: A Route toward the Origin of Life
2017 Puzzarini, Cristina; Baiardi, Alberto; Bloino, Julien; Barone, Vincenzo; Murphy, Thomas E.; Drew, H. Dennis; Ali, Ashraf
Computational simulation of vibrationally resolved spectra for spin-forbidden transitions
2018 Egidi, Franco; Fusè, Marco; Baiardi, Alberto; Bloino, Julien; Li, Xiaosong; Barone, Vincenzo
Time-Dependent Formulation of Resonance Raman Optical Activity Spectroscopy
2018 Baiardi, Alberto; Bloino, Julien; Barone, Vincenzo
Development of computational methods for the simulation of vibrational and electronic spectra of medium-to-large sized molecular systems
2018 Baiardi, Alberto
Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine
2019 Mendolicchio, M.; Baiardi, A.; Fronzoni, G.; Stener, M.; Grazioli, C.; De Simone, M.; Barone, V.
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