Scognamiglio PL, Vicidomini C, Roviello GN
Dancing with Nucleobases: Unveiling the Self-Assembly Properties of DNA and RNA Base-Containing Molecules for Gel Formation
Gels, 2023 Dec 23; 10: 16-16.

Ciaco S, Gavvala K, Greiner V, Mazzoleni V, Didier P, Ruff M, Martinez-fernandez L, Improta R, Mély Y
Thienoguanosine brightness in DNA duplexes is governed by the localization of itsππ* excitation in the lowest energy absorption band
Methods Appl Fluoresc (ISSN: 2050-6120linking), 2022 May 5; 10(3): N/D-N/D.

Fedotov DA, Paul AC, Koch H, Santoro F, Coriani S, Improta R
Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study
Phys Chem Chem Phys (ISSN: 1463-9076linking, 1463-9084electronic), 2022 Feb 23; 24(8): 4987-5000.

Lizondo-aranda P, Martínez-fernández L, Miranda MA, Improta R, Gustavsson T, Lhiaubet-vallet V
The Excited State Dynamics of a Mutagenic Cytidine Etheno Adduct Investigated by Combining Time-Resolved Spectroscopy and Quantum Mechanical Calculations
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2022 Jan 13; 13(1): 251-257.

Baptista FA, Krizsan D, Stitch M, Sazanovich IV, Clark IP, Towrie M, Long C, Martinez-fernandez L, Improta R, Kane-maguire NAP, Kelly JM, Quinn SJ
Adenine Radical Cation Formation by a Ligand-Centered Excited State of an Intercalated Chromium Polypyridyl Complex Leads to Enhanced DNA Photo-oxidation
J Am Chem Soc (ISSN: 0002-7863linking, 0002-7863print), 2021 Sep 15; 143(36): 14766-14779.

Balanikas E, Martinez-fernandez L, Improta R, Podbevšek P, Baldacchino G, Markovitsi D
The Structural Duality of Nucleobases in Guanine Quadruplexes Controls Their Low-Energy Photoionization
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2021 Sep 2; 12(34): 8309-8313.

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.

Scognamiglio PL, Platella C, Napolitano E, Musumeci D, Roviello GN
From Prebiotic Chemistry to Supramolecular Biomedical Materials: Exploring the Properties of Self-Assembling Nucleobase-Containing Peptides
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Jun 10; 26(12): 3558-3558.

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.

Yaghoubi Jouybari M, Liu Y, Improta R, Santoro F
Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2020 Sep 8; 16(9): 5792-5808.

Martinez-fernandez L, Gustavsson T, Diederichsen U, Improta R
Excited State Dynamics of 8-Vinyldeoxyguanosine In Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2020 Feb 13; 25(4): N/D-N/D.

Avitabile C, Diaferia C, Roviello V, Altamura D, Giannini C, Vitagliano L, Accardo A, Romanelli A
Fluorescence and Morphology of Self-Assembled Nucleobases and Their Diphenylalanine Hybrid Aggregates
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 Nov 22; 25(65): 14850-14857.

Martinez-fernandez L, Changenet P, Banyasz A, Gustavsson T, Markovitsi D, Improta R
Comprehensive Study of Guanine Excited State Relaxation and Photoreactivity in G-quadruplexes
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2019 Nov 7; 10(21): 6873-6877.

Schmid M, Martinez-fernandez L, Markovitsi D, Santoro F, Hache F, Improta R, Changenet P
Unveiling Excited-State Chirality of Binaphthols by Femtosecond Circular Dichroism and Quantum Chemical Calculations
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2019 Jul 18; 10(14): 4089-4094.

Martinez-fernandez L, Gavvala K, Sharma R, Didier P, Richert L, Segarra Marti J, Mori M, Mely Y, Improta R
Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 May 28; 25(30): 7375-7386.

Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.

Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.

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.

Martinez-fernandez L, Zhang Y, De La Harpe K, Beckstead AA, Kohler B, Improta R
Photoinduced long-lived charge transfer excited states in AT-DNA strands
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2016 Aug 21; 18(31): 21241-21245.

Banyasz A, Martinez-fernandez L, Ketola TM, Munoz-losa A, Esposito L, Markovitsi D, Improta R
Excited State Pathways Leading to Formation of Adenine Dimers
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2016 Jun 2; 7(11): 2020-2023.

Roviello GN, Musumeci D
Synthetic approaches to nucleopeptides containing all the four nucleobases, and nucleic acid-binding studies on a mixed-sequence nucleo-oligolysine
Rsc Adv (ISSN: 2046-2069, 2046-2069electronic), 2016 Jun; 6: 63578-63585.

Zhang Y, De La Harpe K, Beckstead AA, Martínez-fernández L, Improta R, Kohler B
Excited-State Dynamics of DNA Duplexes with Different H-Bonding Motifs
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2016; 7(6): 950-954.

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.

Roviello GN, Vicidomini C, Di Gaetano S, Capasso D, Musumeci D, Roviello V
Solid phase synthesis and RNA-binding activity of an arginine-containing nucleopeptide
Rsc Adv (ISSN: 2046-2069, 2046-2069electronic), 2016; 6(17): 14140-14148.

Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
UV-Induced Proton Transfer between DNA Strands
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.

Muñoz-Losa A, Markovitsi D, Improta R
A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.

Improta R, Barone V
Excited States behavior of nucleobases in solution: insights from computational studies
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.

Carbonniere P, Pouchan C, Improta R
Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2015; 17(17): 11615-11626.

Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
Photoinduced Electron Transfer in DNA: Charge Shift Dynamics between 8-Oxo-Guanine Anion and Adenine
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207linking), 2015; 119(24): 7491-7502.

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.

Esposito L, Banyasz A, Douki T, Perron M, Markovitsi D, Improta R
Effect of C5-methylation of cytosine on the photoreactivity of DNA: A joint experimental and computational study of TCG trinucleotides
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2014 Sep 6; 136(31): 10838-10841.

Improta R
Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.

Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.

Zhang Y, Improta R, Kohler B
Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2014 Jan 28; 16(4): 1487-1499.

Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.

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.

Improta R
Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.

Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.

Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.

Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F
Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(38): 13350-13364.

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.

Improta R, Barone V
Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2011 Dec 9; 50(50): 12016-12019.

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.

Gustavsson T, Banyasz A, Improta R, Markovitsi D
Femtosecond fluorescence studies of DNA/RNA constituents
J Phys Conf Ser (ISSN: 1742-6588), 2011; 261(1): 13-13.

Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.

Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
Optical properties of guanine nanowires: Experimental and theoretical study
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.

Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.

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
PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.

Angeli C, Improta R, Santoro F
On the controversial nature of the 1 B-1(u) and 2 B-1(u) states of trans-stilbene: The n-electron valence state perturbation theory approach
J Chem Phys (ISSN: 0021-9606, 0897-690online, 0021-9606printed), 2009 May 7; 130(17): N/D-N/D.

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.

Santoro F, Barone V, Improta R
The 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
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.

Mercier Y, Santoro F, Reguero M, Improta R
The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.

Banyasz A, Gustavsson T, Keszei E, Improta R, Markovitsi D
Effect of amino substitution on the excited state dynamics of uracil
Photochem Photobiol Sci (ISSN: 1474-905x), 2008 Jul; 7(7): 765-768.

Improta R, Barone V
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.

Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.

Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
Statin: New life for an old drug
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.

Santoro F, Barone V, Improta R
Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.

Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.

Staiano M, Saviano M, Herman P, Grycznyski Z, Fini C, Varriale A, Parracino A, Kold AB, Rossi M, D'Auria S
Time-resolved fluorescence spectroscopy and molecular dynamics simulations point out the effects of pressure on the stability and dynamics of the porcine odorant-binding protein
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2008; 89(4): 284-291.

Santoro F, Barone V, Benzi C, Improta R
Excited state properties of sizable molecules in solution: From structure to reactivity
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.

Santoro F, Gustavsson T, Lami S, Barone V, Improta R
Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.

Santoro F, Barone V, Gustavsson T, Improta R
Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.

Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile
Chem Phys Lett (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.

Improta R, Barone V, Scalmani G, Frisch MJ
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.

Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.

Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.

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.

Gustavsson T, Lazzarotto E, Markovitsi D, Banyasz AA, Improta R, Scalmani G
A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution
Femtochemistry Vii Elsevier (ISSN: 9780-4445), 2006; N/D: 254-257.

Improta R, Barone V, Scalmani G, Frisch MJ
A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution
J Chem Phys (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.