R. Borrelli, A. Peluso. Quantum dynamics of electronic transitions with gauss-hermite wave packets. Journal of Chemical Physics, 144(11), 2016.
R. Borrelli, A. Peluso. Quantum dynamics of radiationless electronic transitions including normal modes displacements and duschinsky rotations: A second-order cumulant approach. Journal of Chemical Theory and Computation, 11(2):415–422, 2015.
R. Borrelli, A. Capobianco, A. Landi, A. Peluso. Vibronic couplings and coherent electron transfer in bridged systems. Physical Chemistry Chemical Physics, 17(46):30937–30945, 2015.
R. Borrelli, S. Ellena, C. Barolo. Theoretical and experimental determination of the absorp- tion and emission spectra of a prototypical indolenine-based squaraine dye. Physical Chemistry Chemical Physics, 16(6):2390–2398, 2014.
R. Borrelli, A. Peluso. Elementary electron transfer reactions: From basic concepts to recent computational advances. Wiley Interdisciplinary Reviews: Computational Molecular Science, 3(6):542–559, 2013.
S.Yu. Grebenshchikov, R. Borrelli. Crossing electronic states in the franck-condon zone of car- bon dioxide: A five-fold closed seam of conical and glancing intersections. Journal of Physical Chemistry Letters, 3(21):3223–3227, 2012.
R. Borrelli, A. Capobianco, A. Peluso. Generating function approach to the calculation of spectral band shapes of free-base chlorin including duschinsky and herzberg-teller effects. Journal of Physical Chemistry A, 116(40):9934–9940, 2012.
R. Borrelli, A. Peluso. The temperature dependence of radiationless transition rates from ab initio computations. Physical Chemistry Chemical Physics, 13(10):4420–4426, 2011.
R. Borrelli, W. Domcke. First-principles study of photoinduced electron-transfer dynamics in a mg-porphyrin-quinone complex. Chemical Physics Letters, 498(4-6):230–234, 2010.
R. Borrelli, A. Peluso. Perturbative calculation of franck-condon integrals: New hints for a rational implementation. Journal of Chemical Physics, 129(6), 2008.
R. Borrelli, A. Peluso. The vibrational progressions of the nv electronic transition of ethylene: A test case for the computation of franck-condon factors of highly flexible photoexcited molecules. Journal of Chemical Physics, 125(19), 2006.
R. Borrelli, A. Peluso. Dynamics of radiationless transitions in large molecular systems: A franck- condon-based method accounting for displacements and rotations of all the normal coordinates. Journal of Chemical Physics, 119(16):8437–8448, 2003.
Raffaele Borrelli is the main developer of the MolFC code for the simulation of electronic spectra of molecular systems.
The code is available via github at the address
or it can be downloaded as an archive at the following address: