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.

Improta R, Barone V

Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.

Banyasz A, Martinez-fernandez L, Balty C, Perron M, Douki T, Improta R, Markovitsi D

Absorption of Low-Energy UV Radiation by Human Telomere G-Quadruplexes Generates Long-Lived Guanine Radical Cations
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Aug 2; 139(30): 10561-10568.

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.

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), 2011 Dec 9; 50(50): 12016-12019.

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.

Barone V, Improta R, Rega N

Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution
Acc Chem Res (ISSN: 0001-4842), 2008 May; 41(5): 605-616.

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.

Sholokh M, Improta R, Mori M, Sharma R, Kenfack C, Shin D, Voltz K, Stote RH, Zaporozhets OA, Botta M, Tor Y, Mely Y

Tautomers of a Fluorescent G Surrogate and Their Distinct Photophysics Provide Additional Information Channels
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2016 Jun 8; N/D: N/D-N/D.

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.

Improta R, Barone V, Santoro F

Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.

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.

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.

Santoro F, Barone V, Improta R

Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.

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), 2016 Oct 06; 7(19): 3949-3953.

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), 2016 Jun 2; 7(11): 2020-2023.

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), 2016; 7(6): 950-954.

Deiana M, Mettra B, Martinez-fernandez L, Mazur LM, Pawlik K, Andraud C, Samoc M, Improta R, Monnereau C, Matczyszyn K

Specific Recognition of G-Quadruplexes Over Duplex-DNA by a Macromolecular NIR Two-Photon Fluorescent Probe
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2017 Dec 7; 8(23): 5915-5920.

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), 2017 Apr 20; 8(8): 1777-1783.

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.

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), 2015; 6(12): 2247-2251.

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, 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.

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), 2014 Jun 5; 5(11): 1806-1811.

Improta R, Barone V

Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.

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), 2019 Jul; N/D: 4089-4094.

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.

Langella E, Improta R, Barone V

Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.

Improta R, Mele F, Crescenzi O, Benzi C, Barone V

Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.

Improta R, Kudin KN, Scuseria GE, Barone V

Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.

Martinez-fernandez L, Banyasz A, Esposito L, Markovitsi D, Improta R

UV-induced damage to DNA: effect of cytosine methylation on pyrimidine dimerization
Signal Transduction And Targeted Therapy, 2017 Jun; N/D: N/D-N/D.

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.

Hunger K, Buschhaus L, Biemann L, Braun M, Kovalenko S, Improta R, Kleinermanns K

UV-light-induced hydrogen transfer in guanosine-guanosine aggregates
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Apr; 19(17): 5425-5431.

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.

Martinez-fernandez L, Banyasz A, Markovitsi D, Improta R

Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018 Oct 12; 24(57): 15185-15189.

Cerezo J, Liu Y, Lin N, Zhao X, Improta R, Santoro F

Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The pipi*/npi* Decay of Thymine in Water as a Test Case
J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2018 Feb 13; 14(2): 820-832.

Stendardo E, Avila FJA, Santoro F, Improta R

Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.

Vayá I, Brazard J, Huix-rotllant M, Thazhathveetil AK, Lewis FD, Gustavsson T, Burghardt I, Improta R, Markovitsi D

High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016; 22(14): 4904-4914.

Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F

Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2013 Apr; 9(4): 2072-2082.

Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R

Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2016 Sep 13; 12(9): 4430-4439.

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), 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.

Salice P, Sartorio C, Burlini A, Improta R, Pignataro B, Menna E

On the trade-off between processability and opto-electronic properties of single wall carbon nanotube derivatives in thin film heterojunctions
J Mater Chem C (ISSN: 2050-7526), 2015; 3(2): 303-312.

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.

Langella E, Improta R, Barone V

Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Dec; 87(6): 3623-3632.

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.

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.

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.

Chandra A, Chattopadhyay A, Cogdell R, Datta A, De A, Dhamija S, Golla M, Haacke S, Hariharan M, Helliwell J, Improta R, Jayasree RS, Jones M, Joseph J, Karsili T, Kohler B, Krishnan R, Mandal I, Markovitsi D, Medhi H, Mishra PP, Roy Chowdhury P, Sarangi M, Schlichting I, Seddon J, Sharma A, Siriki A, Swaminathan R, Van Grondelle R, Varghese R, Venkatramani R, Watts A

Bionanophotonics: general discussion
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Apr 1; 207: 491-512.

Chattopadhyay A, Cogdell R, Crespo-hernandez CE, Datta A, De A, Haacke S, Hariharan M, Helliwell J, Hughes A, Improta R, Jones M, Joseph J, Karsili T, Kohler B, Krishnan R, Kuriakose A, L , M , Markovitsi D, Medhi H, Periyasamy G, Pradeepkumar PI, Roy Chowdhury P, Sarangi M, Schapiro I, Schertler GFX, Schlichting I, Segarra-marti J, Swaminathan R, V , V , Van Grondelle R, Venkatraman RK, Venkatramani R, Watts A

Light induced charge and energy transport in nucleic acids and proteins: general discussion
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Apr 1; 207: 153-180.

Chandra A, Cogdell R, Crespo-hernandez CE, Datta A, Giussani A, Haacke S, Helliwell J, Improta R, Jayasree RS, Jones M, Karsili T, Kohler B, L , M , Mandal I, Markovitsi D, Medhi H, Mishra PP, Pradeepkumar PI, Roy Chowdhury P, Sarangi M, Schapiro I, Schlichting I, Segarra-marti J, Sharma A, V , V , Van Grondelle R, Watts A

Light induced damage and repair in nucleic acids and proteins: general discussion
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Apr 1; 207: 389-408.

Banyasz A, Ketola T, Martinez-fernandez L, Improta R, Markovitsi D

Adenine radicals generated in alternating AT duplexes by direct absorption of low-energy UV radiation
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Jan 26; N/D: N/D-N/D.

Picconi D, Avila Ferrer FJ, Improta R, Lami A, Santoro F

Quantum-classical effective-modes dynamics of the ππ * → nπ* decay in 9H-adenine. A quadratic vibronic coupling model
Faraday Discuss (ISSN: 1359-6640, 1359-6640print, 1359-6640linking), 2013; 163: 223-242.

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.

Bartolucci S, De Simone G, Galdiero S, Improta R, Menchise V, Pedone C, Pedone E, Saviano M

An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius
J Bacteriol Journal Of Bacteriology (ISSN: 0021-9193, 1098-5530), 2003 Jul; 185(14): 4285-4289.

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.

Improta R, Ferrante C, Bozio R, Barone V

The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.

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.

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, Vitagliano L, Esposito L

Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.

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.

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.

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.

Autiero I, Ruvo M, Improta R, Vitagliano L

The intrinsic flexibility of the aptamer targeting the ribosomal protein S8 is a key factor for the molecular recognition
Bba-Gen Subjects (ISSN: 0304-4165print, 0304-4165linking, 1872-8006electronic), 2018 Apr; 1862(4): 1006-1016.

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.

Dargiewicz M, Biczysko M, Improta R, Barone V

Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989.

Langella E, Improta R, Crescenzi O, Barone V

Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKα calculations and molecular dynamics simulations
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.

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, 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.

Avila FF, Improta R, Santoro F, Barone V

Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.

Saviano M, Improta R, Benedetti E, Carrozzini B, Cascarano GL, Didierjean C, Toniolo C, Crisma M

Benzophenone photophore flexibility and proximity: Molecular and crystal-state structure of a Bpa-containing trichogin dodecapeptide analogue
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2004 Apr 2; 5(4): 541-544.

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.

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), 2004; 69(8): 2816-2824.

Banyasz A, Martinez-fernandez L, Improta R, Ketola TM, Balty C, Markovitsi D

Radicals generated in alternating guanine-cytosine duplexes by direct absorption of low-energy UV radiation
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2018 Aug 22; 20(33): 21381-21389.

Pepino AJ, Segarra-marti J, Nenov A, Rivalta I, Improta R, Garavelli M

UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2018 Mar 7; 20(10): 6877-6890.

Santoro F, Barone V, Lami A, Improta R

The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.

Improta R, Barone V, Newton MD

A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.

Martinez-fernandez L, Improta R

Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations
Faraday Discuss (ISSN: 1359-6640, 1359-6640print), 2018; 207: 199-216.

Bhat V, Cogdell R, Crespo-hernández CE, Datta A, De A, Haacke S, Helliwell J, Improta R, Joseph J, Karsili T, Kohler B, Krishnan R, Mahil LM, Lewis F, Mandal I, Markovitsi D, Mishra PP, Paul S, Periyasamy G, Pradeepkumar PI, Roy Chowdhury P, Sarangi M, Sasikumar D, Schapiro I, Schertler GFX, Schlichting I, Segarra-martí J, Swaminathan R, Vishnu V, Van Grondelle R, Varghese R, Venkatramani R

Photocrosslinking between nucleic acids and proteins: general discussion
Faraday Discussions, 2018; N/D: N/D-N/D.

Improta R, Ferrer FJ, Stendardo E, Santoro F

Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations
Chemphyschem (ISSN: 1439-4235, 1439-7641), 2014 Oct 20; 15(15): 3320-3333.

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.

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.

Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M

Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.

Santoro F, Improta R, Lami A, Bloino J, Barone V

Erratum: Effective Method To Compute Franck-Condon Integrals For Optical Spectra Of Large Molecules In Solution
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007; 126(16): 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.

Improta R, Vitagliano L,  Esposito L

Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2014; 9(1): N/D-N/D.

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), 2015; 119(24): 7491-7502.

Banyasz A, Esposito L, Douki T, Perron M, Lepori C, Improta R, Markovitsi D

Effect of C5-Methylation of Cytosine on the UV-Induced Reactivity of Duplex DNA: Conformational and Electronic Factors
J Phys Chem B (ISSN: 1520-6106, 1520-5207), 2016 May 12; 120(18): 4232-4242.

Improta R, Barone V

Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.

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.

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.

Santoro F, Lami A, Improta R, Bloino J, Barone V

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.

Improta R, Berisio R, Vitagliano L

Contribution of dipole-dipole interactions to the stability of the collagen triple helix
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 2008 May; 17(5): 955-961.

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.

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.

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, Lami A, Improta R, Barone V

Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.

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.

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.

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.

Langella E, Rega N, Improta R, Crescenzi O, Barone V

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Apr 30; 23(6): 650-661.

Benzi C, Improta R, Scalmani G, Barone V

Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Feb; 23(3): 341-350.

Martinez-fernandez L, Fahleson T, Norman P, Santoro F, Coriani S, Improta R

Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Sep 13; 16(9): 1415-1423.

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.

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.

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), 2015; 119(21): 5426-5438.

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), 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), 2015; 119(23): 6131-6139.

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.

Martinez-fernandez L, Prampolini G, Cerezo J, Liu Y, Santoro F, Improta R

Solvent effect on the energetics of proton coupled electron transfer in guanine-cytosine pair in chloroform by mixed explicit and implicit solvation models
Chem Phys (ISSN: 0301-0104), 2018; 515: 493-501.

D'Amore M, Improta R, Barone V

Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2003; 107(32): 6264-6269.

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), 2002; 106(44): 10700-10706.

Santoro F, Improta R, Barone V

Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.

Barone V, Improta R, Morelli G, Santoro F

UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach
Theor Chem Acc (ISSN: 1432-881x), 2007 Jul; 118(1): 143-148.

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.

Improta R, Vitagliano L, Esposito L

Bond distances in polypeptide backbones depend on the local conformation
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2015; 71: 1272-1283.

Improta R, Vitagliano L, Esposito L

The determinants of bond angle variability in protein/peptide backbones: A comprehensive statistical/quantum mechanics analysis
Proteins (ISSN: 0887-3585, 1097-0134), 2015 Nov; 83(11): 1973-1986.

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, Santoro F, Dietl C, Papastathopoulos E, Gerber G

Time dependent DFT investigation on the two lowest 1B u states of the trans isomer of stilbene and stiff-stilbenes
Chem Phys Lett (ISSN: 0009-2614), 2004; 387(4-6): 509-516.

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.

Sartorio C, Figà V, Salice P, Gragnato D, Cataldo S, Scopelliti M, Improta R, Menna E, Pignataro B

Thiophene pyrenyl derivatives for the supramolecular processability of single-walled carbon nanotubes in thin film heterojunction
Synthetic Metals, 2017 Jul; 229: 7-15.

Gustavsson T, Improta R, Banyasz A, Vaya I, Markovitsi D

The effect of methylation on the excited state dynamics of aminouracils
J Photochem Photobiol A Chem (ISSN: 1010-6030), 2012 Apr 15; 234: 37-43.

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.

Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N

Effects of molecular dynamics and solvation on the electronic structure of molecular probes
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.

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.

Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R

Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.

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

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.

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.

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.

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.

Berisio R, De Simone A, Ruggiero A, Improta R, Vitagliano L

Role of side chains in collagen triple helix stabilization and partner recognition
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2009 Mar; 15(3): 131-140.

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.

Cerezo J, Martinez-fernandez L, Improta R, Santoro F

Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine-Cytosine stacked dimer in water solution
Theoretical Chemistry Accounts, 2016 Sep; N/D: N/D-N/D.

Stendardo E, Ferrer F, Santoro F, Improta R

The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.

Liu Y, Cerezo J, Lin N, Zhao X, Improta R, Santoro F

Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the ππ∗/ nπ∗decay of thymine
Theor Chem Acc (ISSN: 1432-881x), 2018; 137(3): N/D-N/D.

Martinez Fernandez L, Muñoz-losa A, Esposito L, Improta R

The optical properties of adenine cation in different oligonucleotides: a PCM/TD‑DFT study
Theor Chem Acc (ISSN: 1432-881x), 2018; 137(3): N/D-N/D.

Avila Ferrer FJ, Cerezo J, Soto J, Improta R, Santoro F

First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening
Comput Theor Chem (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.

Improta R, Lami A, Barone V SF

Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.

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.

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.

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.

Improta R

UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.

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.

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.

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.

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.