PETRONE, ALESSIO
PETRONE, ALESSIO
"Watching" Polaron Pair Formation from First-Principles Electron-Nuclear Dynamics
2016-01-01 Donati, Greta; Lingerfelt, David B; Petrone, Alessio; Rega, Nadia; Li, Xiaosong
Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches
2015-01-01 Petrone, Alessio; Cerezo, Javier; Ferrer, Francisco J. Avila; Donati, Greta; Improta, Roberto; Rega, Nadia; Santoro, Fabrizio
Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies
2016-01-01 Cerezo, Javier; Petrone, Alessio; Ferrer, Francisco J. Avila; Donati, Greta; Santoro, Fabrizio; Improta, Roberto; Rega, Nadia
Exploring the reactivity by integrating the intrinsic reaction coordinate: The excited state proton transfer in the Green Fluorescent Protein
2014-01-01 Petrone, Alessio; Paola, Cimino; Hrant P., Hratchian; Michael J., Frisch; Rega, Nadia
From Charge-Transfer to Charge-Separated State: A Perspective from the Real-Time TDDFT Excitonic Dynamics
2014-01-01 Petrone, Alessio; David B., Lingerfelt; Rega, Nadia; Xiaosong, Li
Multiresolution continuous wavelet transform for studying coupled solute-solvent vibrations via ab initio molecular dynamics
2020-01-01 Donati, G.; Petrone, A.; Rega, N.
On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path
2016-01-01 Petrone, Alessio; Cimino, Paola; Donati, Greta; Hratchian, Hrant P; Frisch, Michael J; Rega, Nadia
On the optical absorption of the anionic GFP chromophore in vacuum, solution, and protein
2013-01-01 Petrone, Alessio; Pasquale, Caruso; Silvia, Tenuta; Rega, Nadia
The mechanism of a green fluorescent protein proton shuttle unveiled in the time-resolved frequency domain by excited state ab initio dynamics
2018-01-01 Donati, Greta; Petrone, Alessio; Caruso, Pasquale; Rega, Nadia
Time-resolved vibrational analysis to unveil excited state proton transfer mechanisms: A theoretical-computational protocol
2014-01-01 Donati, Greta; Petrone, Alessio; Rega, Nadia
Understanding THz and IR signals beneath time-resolved fluorescence from excited state ab-initio dynamics
2014-01-01 Petrone, Alessio; Donati, Greta; Pasquale, Caruso; Rega, Nadia
Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study
2011-01-01 Rega, Nadia; Brancato, Giuseppe; Petrone, Alessio; Caruso, Pasquale; Barone, Vincenzo