Thiophene pyrenyl derivatives for the supramolecular processability of single-walled carbon nanotubes in thin film heterojunction
Sartorio C, Figà V, Salice P, Gragnato D, Cataldo S, Scopelliti M, Improta R, Menna E, Pignataro B
Synthetic Metals, 2017 Jul; 229: 7-15.

Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides
Martinez-fernandez L, Improta R
Photochem Photobiol Sci (ISSN: 1474-9092electronic, 1474-905xlinking), 2017 Jun 22; N/D: N/D-N/D.

Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
J Am Chem Soc (ISSN: 1520-5126electronic, 0002-7863linking), 2017 Jun 14; 139(23): 7780-7791.

UV-induced damage to DNA: effect of cytosine methylation on pyrimidine dimerization
Martinez-fernandez L, Banyasz A, Esposito L, Markovitsi D, Improta R
Signal Transduction And Targeted Therapy, 2017 Jun; N/D: N/D-N/D.

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

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

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

Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2016 Sep 13; 12(9): 4430-4439.

Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine-Cytosine stacked dimer in water solution
Cerezo J, Martinez-fernandez L, Improta R, Santoro F
Theoretical Chemistry Accounts, 2016 Sep; N/D: N/D-N/D.

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

Tautomers of a Fluorescent G Surrogate and Their Distinct Photophysics Provide Additional Information Channels
Sholokh M, Improta R, Mori M, Sharma R, Kenfack C, Shin D, Voltz K, Stote RH, Zaporozhets OA, Botta M, Tor Y, Mely Y
Angew Chem Int Ed (ISSN: 1521-3773electronic, 1433-7851linking), 2016 Jun 8; N/D: N/D-N/D.

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

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

Effect of C5-Methylation of Cytosine on the UV-Induced Reactivity of Duplex DNA: Conformational and Electronic Factors
Banyasz A, Esposito L, Douki T, Perron M, Lepori C, Improta R, Markovitsi D
J Phys Chem B (ISSN: 1520-5207electronic, 1520-5207linking, 1520-6106), 2016 May 12; 120(18): 4232-4242.

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

High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA
Vayá I, Brazard J, Huix-rotllant M, Thazhathveetil AK, Lewis FD, Gustavsson T, Burghardt I, Improta R, Markovitsi D
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016; 22(14): 4904-4914.

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

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

UV-Induced Proton Transfer between DNA Strands
Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2015 Jun 10; 137(22): 7059-7062.

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

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

Bond distances in polypeptide backbones depend on the local conformation
Improta R, Vitagliano L, Esposito L
Acta Crystallogr Sect D Biol Crystallogr Acta Crystallographica Section D Biological Crystallography (ISSN: 0907-4449), 2015; 71: 1272-1283.

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

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

On the trade-off between processability and opto-electronic properties of single wall carbon nanotube derivatives in thin film heterojunctions
Salice P, Sartorio C, Burlini A, Improta R, Pignataro B, Menna E
J Mater Chem Cjournal Of Materials Chemistry C (ISSN: 2050-7534, 2050-7526), 2015; 3(2): 303-312.

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

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

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

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

Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations
Improta R, Ferrer FJ, Stendardo E, Santoro F
Chemphyschem (ISSN: 1439-7641electronic, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.

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

Effect of C5-methylation of cytosine on the photoreactivity of DNA: A joint experimental and computational study of TCG trinucleotides
Esposito L, Banyasz A, Douki T, Perron M, Markovitsi D, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2014 Sep 6; 136(31): 10838-10841.

First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening
Avila Ferrer FJ, Cerezo J, Soto J, Improta R, Santoro F
Comput Theor Chem Elsevier (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.

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

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

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

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

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

UV-light-induced hydrogen transfer in guanosine-guanosine aggregates
Hunger K, Buschhaus L, Biemann L, Braun M, Kovalenko S, Improta R, Kleinermanns K
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Apr; 19(17): 5425-5431.

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

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

Quantum-classical effective-modes dynamics of the ππ * → nπ* decay in 9H-adenine. A quadratic vibronic coupling model
Picconi D, Avila Ferrer FJ, Improta R, Lami A, Santoro F
Faraday Discuss (ISSN: 1359-6640), 2013; 163: 223-242.

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

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

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

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

The effect of methylation on the excited state dynamics of aminouracils
Gustavsson T, Improta R, Banyasz A, Vaya I, Markovitsi D
J Photochem Photobiol A Chem (ISSN: 1010-6030), 2012 Apr 15; 234: 37-43.

Effects of molecular dynamics and solvation on the electronic structure of molecular probes
Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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
Improta R, Santoro F, Barone V, Lami A
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.

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
Improta R, Barone V
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.

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

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

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
Angeli C, Improta R, Santoro F
J Chem Physj Chem Phys (ISSN: 0021-9606), 2009 May 7; 130(17): N/D-N/D.

Role of side chains in collagen triple helix stabilization and partner recognition
Berisio R, De Simone A, Ruggiero A, Improta R, Vitagliano L
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2009 Mar; 15(3): 131-140.

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

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

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

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
Mercier Y, Santoro F, Reguero M, Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.

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

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

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

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

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
Santoro F, Lami A, Improta R, Bloino J, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2008 Jun 14; 128(22): 17-17.

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

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

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

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

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

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

Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
Santoro F, Lami A, Improta R, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 May 14; 126(18): 184102-184102.

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

Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil
Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.

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

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
Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.

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

Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations
Santoro F, Barone V, Improta R
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.

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

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

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

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

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

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

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

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
Langella E, Improta R, Crescenzi O, Barone V
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.

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

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

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

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

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

A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution
Improta R, Barone V, Scalmani G, Frisch MJ
N/D, 2006; 125: 54N/D-54N/D.

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

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

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

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

Benzophenone photophore flexibility and proximity: Molecular and crystal-state structure of a Bpa-containing trichogin dodecapeptide analogue
Saviano M, Improta R, Benedetti E, Carrozzini B, Cascarano GL, Didierjean C, Toniolo C, Crisma M
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2004 Apr 2; 5(4): 541-544.

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

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

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

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

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

Time dependent DFT investigation on the two lowest 1B u states of the trans isomer of stilbene and stiff-stilbenes
Improta R, Santoro F, Dietl C, Papastathopoulos E, Gerber G
Chemical Physics Letters (ISSN: 0009-2614), 2004; 387(4-6): 509-516.

An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius
Bartolucci S, De Simone G, Galdiero S, Improta R, Menchise V, Pedone C, Pedone E, Saviano M
J Bacteriol Journal Of Bacteriology (ISSN: 0021-9193, 1098-5530), 2003 Jul; 185(14): 4285-4289.

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

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

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
Langella E, Improta R, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.

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

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

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

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

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
Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.

Erratum: Effective Method To Compute Franck-Condon Integrals For Optical Spectra Of Large Molecules In Solution (the Journal Of Chemical Physics (2007) 126 (084509
Santoro F, Improta R, Lami A, Bloino J, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), N/D; 126(16): N/D-N/D.

Femtosecond Study On The Isomerization Dynamics Of Nk88. I. Ground-State Dynamics After Photoexcitation
Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
J Chem Physj Chem Phys (ISSN: 0021-9606), N/D; 125(4): 44-44.



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