Asha H, Green JA, Martinez-fernandez L, Esposito L, Improta R
Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Aug 7; 26(16): N/D-N/D.

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.

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.

Gimmelli R, Persico M, Imperatore C, Saccoccia F, Guidi A, Casertano M, Luciano P, Pietrantoni A, Bertuccini L, Paladino A, Papoff G, Menna M, Fattorusso C, Ruberti G
Thiazinoquinones as New Promising Multistage Schistosomicidal Compounds Impacting Schistosoma mansoni and Egg Viability
Acs Infect Dis (ISSN: 2373-8227linking), 2020 Jan 10; 6 (1 ): 124-137.

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.

Imperatore C, Persico M, Senese M, Aiello A, Casertano M, Luciano P, Basilico N, Parapini S, Paladino A, Fattorusso C, Menna M
Exploring the antimalarial potential of the methoxy-thiazinoquinone scaffold: Identification of a new lead candidate
Bioorg Chem (ISSN: 0045-2068linking), 2019 Apr; 85: 240-252.

Martinez-fernandez L, Improta R
Sequence dependence on DNA photochemistry: a computational study of photodimerization pathways in TpdC and dCpT dinucleotides
Photochemical & (ISSN: 1474-9092electronic, 1474-905xlinking), 2018 May 16; 17(5): 586-591.

Diana D, Di Salvo C, Celentano V, De Rosa L, Romanelli A, Fattorusso R, D'Andrea LD
Conformational stabilization of a beta-hairpin through a triazole-tryptophan interaction
Org Biomol Chem (ISSN: 1477-0539electronic, 1477-0520linking), 2018 Jan 31; 16(5): 787-795.

Martinez-fernandez L, Improta R
Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Jun 22; 16(8): 1277-1283.

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.

Martínez-fernández L, Granucci G, Pollum M, Crespo-hernández CE, Persico M, Corral I
Decoding the Molecular Basis for the Population Mechanism of the Triplet Phototoxic Precursors in UVA Light-Activated Pyrimidine Anticancer Drugs
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017; 23(11): 2619-2627.

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.

Santoro AM, Cunsolo A, D'Urso A, Sbardella D, Tundo GR, Ciaccio C, Coletta M, Diana D, Fattorusso R, Persico M, Di Dato A, Fattorusso C, Milardi D, Purrello R
Cationic porphyrins are tunable gatekeepers of the 20S proteasome
Chem Sci (ISSN: 2041-6520, 2041-6520linking, 2041-6520print), 2016; 7(2): 1286-1297.

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.

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.

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.

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.

Huix-Rotllant M, Brazard J, Improta R, Burghardt I, Markovitsi D
Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2015; 6(12): 2247-2251.

Fahleson T, Kauczor J, Norman P, Santoro F, Improta R, Coriani S
TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2015; 119(21): 5476-5489.

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.

Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.

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.

Roviello GN, Roviello GN, Musumeci D, Capasso D, Di Gaetano S, Costanzo M, Pedone C
Synthesis and supramolecular assembly of 1, 3-bis(1 '-uracilyl)-2-propanone
Rsc Adv (ISSN: 2046-2069, 2046-2069electronic), 2014; 4(54): 28691-28698.

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.

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.

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.

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.

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.

Abbate M, Casella G, Fiore T, Grasso G, Pellerito C, Scopelliti M, Spinella A, Pellerito L
Structural characterization of triorganotin(IV) complexes with sodium fusidate and DFT calculations
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.

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.

Vitagliano L, Stanzione F, De Simone A, Esposito L
Dynamics and Stability of Amyloid-Like Steric Zipper Assemblies with Hydrophobic Dry Interfaces
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1161-1171.

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.

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.

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.

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, 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.

Barone V, Newton MD, Improta R
Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.

Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.

Caridi A, Cufari A, Lovino R, Palumbo R, Tedesco I
Influence of Yeast on Polyphenol Composition of Wine
Food Technol Biotechnol (ISSN: 1330-9862), 2004 Jan; 42(1): 37-40.

Barone V, Formaggio F, Improta R, Polo F, Maran F
Electron transfer to and conformational preferences of Aib oligo-peptides
Proc Electrochem Soc, 2004; 10: 29-32.

Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2002; 106(44): 10700-10706.

Crisma M, Formaggio F, Valle G, Toniolo C, Saviano M, Iacovino R, Zaccaro L, Benedetti E
Experimental evidence at atomic resolution for intramolecular N- H···π (phenyl) interactions in a family of amino acid derivatives
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1997; 42(1): 1-6.