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Fabrizio Santoro
Fabrizio Santoro
Verified email at pi.iccom.cnr.it
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Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The band of …
F Santoro, A Lami, R Improta, J Bloino, V Barone
The Journal of chemical physics 128 (22), 224311, 2008
5342008
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
F Santoro, R Improta, A Lami, J Bloino, V Barone
The Journal of chemical physics 126 (8), 084509, 2007
5342007
Erratum: Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (The Journal of Chemical Physics (2007) 126 (084509))
F Santoro, R Improta, A Lami, J Bloino, V Barone
The Journal of Chemical Physics 126, 169903, 2007
534*2007
Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems
V Barone, J Bloino, M Biczysko, F Santoro
Journal of chemical theory and computation 5 (3), 540-554, 2009
4412009
Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases
R Improta, F Santoro, L Blancafort
Chemical reviews 116 (6), 3540-3593, 2016
3832016
Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
F Santoro, A Lami, R Improta, V Barone
The Journal of chemical physics 126 (18), 184102, 2007
3422007
Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry
LM Frutos, T Andruniów, F Santoro, N Ferré, M Olivucci
Proceedings of the National Academy of Sciences 104 (19), 7764-7769, 2007
3022007
General approach to compute vibrationally resolved one-photon electronic spectra
J Bloino, M Biczysko, F Santoro, V Barone
Journal of Chemical Theory and Computation 6 (4), 1256-1274, 2010
2742010
Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153
R Improta, V Barone, F Santoro
Angewandte Chemie 119 (3), 409-412, 2007
1892007
Insights for an accurate comparison of computational data to experimental absorption and emission spectra: beyond the vertical transition approximation
FJ Avila Ferrer, J Cerezo, E Stendardo, R Improta, F Santoro
Journal of chemical theory and computation 9 (4), 2072-2082, 2013
1802013
Going beyond the vertical approximation with time‐dependent density functional theory
F Santoro, D Jacquemin
Wiley Interdisciplinary Reviews: Computational Molecular Science 6 (5), 460-486, 2016
1762016
Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra
FJA Ferrer, F Santoro
Physical Chemistry Chemical Physics 14 (39), 13549-13563, 2012
1762012
Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water
F Santoro, V Barone, T Gustavsson, R Improta
Journal of the American Chemical Society 128 (50), 16312-16322, 2006
1672006
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations
F Santoro, V Barone, R Improta
Proceedings of the National Academy of Sciences 104 (24), 9931-9936, 2007
1342007
Excited-state behavior of trans and cis isomers of stilbene and stiff stilbene: a TD-DFT study
R Improta, F Santoro
The Journal of Physical Chemistry A 109 (44), 10058-10067, 2005
1172005
Excited States Decay of the A−T DNA: A PCM/TD-DFT Study in Aqueous Solution of the (9-Methyl-adenine)2·(1-methyl-thymine)2 Stacked Tetramer
F Santoro, V Barone, R Improta
Journal of the American Chemical Society 131 (42), 15232-15245, 2009
1132009
An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds
A Sinicropi, E Martin, M Ryazantsev, J Helbing, J Briand, D Sharma, ...
Proceedings of the National Academy of Sciences 105 (46), 17642-17647, 2008
1062008
Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach
FJA Ferrer, R Improta, F Santoro, V Barone
Physical Chemistry Chemical Physics 13 (38), 17007-17012, 2011
882011
First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening
FJA Ferrer, J Cerezo, J Soto, R Improta, F Santoro
Computational and Theoretical Chemistry 1040, 328-337, 2014
842014
Effective time-independent calculations of vibrational resonance raman spectra of isolated and solvated molecules including duschinsky and herzberg–teller effects
F Santoro, C Cappelli, V Barone
Journal of chemical theory and computation 7 (6), 1824-1839, 2011
802011
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