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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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, 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, Improta R, Lami A, Bloino J, Barone V
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.

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.

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.

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.

Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.

Iozzi MF, Cossi M, Improta R, Rega N, Barone V
A Generalized Polarizable Continuum Model For The Study Of Heterogeneous Dielectric Environments
Journal Of Chemical Physics, 2006; 124: 1-9.

Benzi C, Cossi M, Improta R, Barone V
A Contribution To The Solvation Free Energy In Isotropic And Anisotropic Polarizable Continuum Model
Journal Of Computational Chemistry, 2005; 26: 1096-1105.

Barone V, Improta R, Rega N
Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.

Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.

Saracino GA, Improta R, Scalmani G, Barone V
Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.