Jouybari MY, Green JA, Improta R, Santoro F
The Ultrafast Quantum Dynamics of Photoexcited Adenine-Thymine Basepair Investigated with a Fragment-based Diabatization and a Linear Vibronic Coupling Model
J Phys Chem A (ISSN: 1089-5639linking, 1520-5215electronic), 2021 Oct 14; 125(40): 8912-8924.

Wang X, Martínez-fernández L, Zhang Y, Zhang K, Improta R, Kohler B, Xu J, Chen J
Solvent-Dependent Stabilization of a Charge Transfer State is the Key to Ultrafast Triplet State Formation in an Epigenetic DNA Nucleoside
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2021 Jul 26; 27(42): 10932-10940.

Santoro F, Green JA, Martinez-fernandez L, Cerezo J, Improta R
Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives
Phys Chem Chem Phys (ISSN: 1463-9076linking, 1463-9084electronic), 2021 Apr 14; 23(14): 8181-8199.

Green JA, Jouybari MY, Aranda D, Improta R, Santoro F
Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Mar 20; 26(6): N/D-N/D.

Banyasz A, Balanikas E, Martinez-fernandez L, Baldacchino G, Douki T, Improta R, Markovitsi D
Radicals Generated in Tetramolecular Guanine Quadruplexes by Photoionization: Spectral and Dynamical Features
J Phys Chem B (ISSN: 1520-5207linking, 1520-6106), 2019 Jun 13; 123(23): 4950-4957.

Liu Y, Martínez-fernández L, Cerezo J, Prampolini G, Improta R, Santoro F
Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions
Chem Phys (ISSN: 0301-0104), 2018; 515: 452-463.

Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M
Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.

Cerezo J, Petrone A, Avila Ferrer FJ, Donati G, Santoro F, Improta R, Rega N
Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies
Theoretical Chemistry Accounts, 2016 Dec; N/D: N/D-N/D.

Banyasz A, Ketola TM, Munoz-losa A, Rishi S, Adhikary A, Sevilla MD, Martinez-fernandez L, Improta R, Markovitsi D
UV-Induced Adenine Radicals Induced in DNA A-Tracts: Spectral and Dynamical Characterization
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2016 Oct 06; 7(19): 3949-3953.

Improta R, Santoro F, Blancafort L
Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.

Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2015; 119(21): 5426-5438.

Vincenzi M, Costantini S, Scala S, Tesauro D, Accardo A, Leone M, Colonna G, Guillon J, Portella L, Trotta AM, Ronga L, Rossi F
Conformational ensembles explored dynamically from disordered peptides targeting chemokine receptor CXCR4
Int J Mol Sc (ISSN: 1422-0067, 1661-6596, 1422-0067linking), 2015; 16(6): 12159-12173.

Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2015; 119(23): 6131-6139.

Accardo A, Ringhieri P, Szekely N, Pipich V, Luchini A, Paduano L, Tesauro D
Structural insights on nanoparticles containing gadolinium complexes as potential theranostic
Colloid Polym Sci (ISSN: 0303-402x), 2014 May; 292(5): 1121-1127.

Gustavsson T, Sarkar S, Vaya I, Jimenez MC, Markovitsi D, Improta R
A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.

Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A
The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.

Stanzione F, De Simone A,  Esposito L, Vitagliano L
Dynamical Properties of Steric Zipper Polymorphs Formed by a IAPP-Derived Peptide
Protein Pept Lett (ISSN: 0929-8665, 1875-5305), 2012 Sep; 19(8): 846-851.

Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.

Picconi D, Barone V, Lami A, Santoro F, Improta R
The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.

D'Auria G, Esposito C, Falcigno L, Calvanese L, Iaccarino E, Ruggiero A, Pedone C, Pedone E, Berisio R
Dynamical properties of cold shock protein A from Mycobacterium tuberculosis
Biochem Biophys Res Commun (ISSN: 0006-291x, 1090-2104, 1090-2104electronic), 2010 Nov 26; 402(4): 693-698.

Improta R, Santoro F, Barone V, Lami A
Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.

Improta R, Barone V, Lami A, Santoro F
Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.

Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.

Improta R, Scalmani G, Frisch MJ, Barone V
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.

Santoro F, Barone V, Improta R, Lami A, Olivucci M
Quantum dynamics of ultrafast photoinduced processes in biological molecules
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670.

Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.

De Simone A, Dodson GG, Verma CS, Zagari A, Fraternali F
Prion And Water: Tight And Dynamical Hydration Sites Have A Key Role In Structural Stability
Proceedings Of The National Academy Of Sciences Of The United States Of America, 2005; 102: 7535-7540.