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NameRoberto Improta
AreaResearch&Development
PositionSenior Researcher
Work siteNaples-Mezzocannone
AddressVia Mezzocannone 16, 80134 Naples - Italy
E-mailrobimpunina.it
Office phone+39 081 2536614
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* Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes (11 views)
Martinez-fernandez L, Banyasz A, Markovitsi D, Improta R
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018 Oct 12; 24(57): 15185-15189.
Impact Factor: 5.476
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* Radicals generated in alternating guanine-cytosine duplexes by direct absorption of low-energy UV radiation (10 views)
Banyasz A, Martinez-fernandez L, Improta R, Ketola TM, Balty C, Markovitsi D
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2018 Aug 22; 20(33): 21381-21389.
Impact Factor: 3.454
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* Sequence dependence on DNA photochemistry: a computational study of photodimerization pathways in TpdC and dCpT dinucleotides (10 views)
Martinez-fernandez L, Improta R
Photochemical & (ISSN: 1474-9092electronic, 1474-905xlinking), 2018 May 16; 17(5): 586-591.
Impact Factor: 2.939
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* Bionanophotonics: general discussion (8 views)
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
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Apr 1; 207: 491-512.
Impact Factor: 4.194
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* Light induced charge and energy transport in nucleic acids and proteins: general discussion (11 views)
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
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Apr 1; 207: 153-180.
Impact Factor: 4.194
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* Light induced damage and repair in nucleic acids and proteins: general discussion (9 views)
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
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Apr 1; 207: 389-408.
Impact Factor: 4.194
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* The intrinsic flexibility of the aptamer targeting the ribosomal protein S8 is a key factor for the molecular recognition (11 views)
Autiero I, Ruvo M, Improta R, Vitagliano L
Biochim Biophys Acta Gen Subj (ISSN: 0304-4165print, 0304-4165linking, 1872-8006electronic), 2018 Apr; 1862(4): 1006-1016.
Impact Factor: 3.829
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* UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level (8 views)
Pepino AJ, Segarra-marti J, Nenov A, Rivalta I, Improta R, Garavelli M
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2018 Mar 7; 20(10): 6877-6890.
Impact Factor: 3.454
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* Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The pipi*/npi* Decay of Thymine in Water as a Test Case (32 views)
Cerezo J, Liu Y, Lin N, Zhao X, Improta R, Santoro F
J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2018 Feb 13; 14(2): 820-832.
Impact Factor: 5.389
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* Adenine radicals generated in alternating AT duplexes by direct absorption of low-energy UV radiation (66 views)
Banyasz A, Ketola T, Martinez-fernandez L, Improta R, Markovitsi D
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Jan 26; N/D: N/D-N/D.
Impact Factor: 4.194
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* 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 (32 views)
Liu Y, Cerezo J, Lin N, Zhao X, Improta R, Santoro F
Theor Chem Acc (ISSN: 1432-881x), 2018; 137(3): N/D-N/D.
Impact Factor: 1.545
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* Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions (30 views)
Liu Y, Martínez-fernández L, Cerezo J, Prampolini G, Improta R, Santoro F
Chem Phys (ISSN: 0301-0104), 2018; 515: 452-463.
Impact Factor: 2.843
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* Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations (11 views)
Martinez-fernandez L, Improta R
Faraday Discuss (ISSN: 1359-6640, 1359-6640print), 2018; 207: 199-216.
Impact Factor: 3.427
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* Photocrosslinking between nucleic acids and proteins: general discussion (9 views)
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
Faraday Discussions, 2018; N/D: N/D-N/D.
Impact Factor: 3.427
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* Solvent effect on the energetics of proton coupled electron transfer in guanine-cytosine pair in chloroform by mixed explicit and implicit solvation models (11 views)
Martinez-fernandez L, Prampolini G, Cerezo J, Liu Y, Santoro F, Improta R
Chem Phys (ISSN: 0301-0104), 2018; 515: 493-501.
Impact Factor: 2.843
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* The optical properties of adenine cation in different oligonucleotides: a PCM/TD‑DFT study (8 views) (PDF 8 views)
Martinez Fernandez L, Muñoz-losa A, Esposito L, Improta R
Theor Chem Acc (ISSN: 1432-881x), 2018; 137(3): N/D-N/D.
Impact Factor: 1.545
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* Specific Recognition of G-Quadruplexes Over Duplex-DNA by a Macromolecular NIR Two-Photon Fluorescent Probe (51 views)
Deiana M, Mettra B, Martinez-fernandez L, Mazur LM, Pawlik K, Andraud C, Samoc M, Improta R, Monnereau C, Matczyszyn K
J Phys Chem Lett (ISSN: 1948-7185electronic, 1948-7185linking), 2017 Dec 7; 8(23): 5915-5920.
Impact Factor: 6.687
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* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (51 views)
Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.476
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* Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (53 views)
Martinez-fernandez L, Fahleson T, Norman P, Santoro F, Coriani S, Improta R
Photochemical & (ISSN: 1474-9092electronic, 1474-905xlinking), 2017 Sep 13; 16(9): 1415-1423.
Impact Factor: 2.939
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* Absorption of Low-Energy UV Radiation by Human Telomere G-Quadruplexes Generates Long-Lived Guanine Radical Cations (51 views)
Banyasz A, Martinez-fernandez L, Balty C, Perron M, Douki T, Improta R, Markovitsi D
J Am Chem Soc (ISSN: 1520-5126electronic, 0002-7863linking, 0002-7863print), 2017 Aug 2; 139(30): 10561-10568.
Impact Factor: 9.023
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* Thiophene pyrenyl derivatives for the supramolecular processability of single-walled carbon nanotubes in thin film heterojunction (54 views)
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.
Impact Factor: 2.435
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* Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides (52 views)
Martinez-fernandez L, Improta R
Photochemical & (ISSN: 1474-9092electronic, 1474-905xlinking), 2017 Jun 22; 16(8): 1277-1283.
Impact Factor: 2.344
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* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (67 views)
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, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.
Impact Factor: 13.858
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* UV-induced damage to DNA: effect of cytosine methylation on pyrimidine dimerization (47 views)
Martinez-fernandez L, Banyasz A, Esposito L, Markovitsi D, Improta R
Signal Transduction And Targeted Therapy, 2017 Jun; N/D: N/D-N/D.
Impact Factor: 0
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* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (61 views)
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.
Impact Factor: 9.353
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* Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies (65 views)
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.
Impact Factor: 1.806
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* UV-Induced Adenine Radicals Induced in DNA A-Tracts: Spectral and Dynamical Characterization (67 views)
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.
Impact Factor: 9.353
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* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (62 views)
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.
Impact Factor: 5.245
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* Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine-Cytosine stacked dimer in water solution (67 views)
Cerezo J, Martinez-fernandez L, Improta R, Santoro F
Theoretical Chemistry Accounts, 2016 Sep; N/D: N/D-N/D.
Impact Factor: 1.806
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* Photoinduced long-lived charge transfer excited states in AT-DNA strands (57 views)
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.
Impact Factor: 4.123
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* Tautomers of a Fluorescent G Surrogate and Their Distinct Photophysics Provide Additional Information Channels (74 views)
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.
Impact Factor: 11.994
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* Excited State Pathways Leading to Formation of Adenine Dimers (88 views)
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.
Impact Factor: 9.353
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* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (84 views)
Stendardo E, Ferrer F, Santoro F, Improta R
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
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* Effect of C5-Methylation of Cytosine on the UV-Induced Reactivity of Duplex DNA: Conformational and Electronic Factors (92 views)
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.
Impact Factor: 3.177
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* Excited-State Dynamics of DNA Duplexes with Different H-Bonding Motifs (104 views)
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.
Impact Factor: 9.353
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* High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA (98 views)
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.
Impact Factor: 5.317
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* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (136 views)
Improta R, Santoro F, Blancafort L
Chemical Reviews (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
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* The determinants of bond angle variability in protein/peptide backbones: A comprehensive statistical/quantum mechanics analysis (83 views)
Improta R, Vitagliano L, Esposito L
Proteins (ISSN: 1097-0134electronic, 0887-3585linking), 2015 Nov; 83(11): 1973-1986.
Impact Factor: 2.499
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* UV-Induced Proton Transfer between DNA Strands (125 views) (PDF 110 views)
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.
Impact Factor: 13.038
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* A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (101 views)
Muñoz-Losa A, Markovitsi D, Improta R
Chemical Physics Letters (ISSN: 0009-2614), 2015; 634: 20-24.
Impact Factor: 1.86
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* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (133 views)
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.
Impact Factor: 2.883
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* Bond distances in polypeptide backbones depend on the local conformation (99 views)
Improta R, Vitagliano L, Esposito L
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2015; 71: 1272-1283.
Impact Factor: 2.51
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* Excited States behavior of nucleobases in solution: insights from computational studies (99 views)
Improta R, Barone V
Topics In Current Chemistry (ISSN: 0340-1022), 2015; 355: 329-357.
Impact Factor: 4.014
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* Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study (151 views)
Carbonniere P, Pouchan C, Improta R
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2015; 17(17): 11615-11626.
Impact Factor: 4.449
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* On the trade-off between processability and opto-electronic properties of single wall carbon nanotube derivatives in thin film heterojunctions (96 views)
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.
Impact Factor: 5.066
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* Photoinduced Electron Transfer in DNA: Charge Shift Dynamics between 8-Oxo-Guanine Anion and Adenine (161 views)
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.
Impact Factor: 3.187
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* Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes (127 views)
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.
Impact Factor: 8.539
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* TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids (133 views)
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.
Impact Factor: 2.883
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* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (107 views)
Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
Impact Factor: 2.883
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* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (61 views)
Improta R, Ferrer FJ, Stendardo E, Santoro F
Chemphyschem (ISSN: 1439-7641electronic, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
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* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (114 views)
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.
Impact Factor: 9.674
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* Effect of C5-methylation of cytosine on the photoreactivity of DNA: A joint experimental and computational study of TCG trinucleotides (107 views)
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.
Impact Factor: 12.113
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* First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (178 views)
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.
Impact Factor: 1.545
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* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (115 views)
Improta R
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
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* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (104 views)
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.
Impact Factor: 7.458
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Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study (63 views)
Zhang Y, Improta R, Kohler B
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2014 Jan 28; 16(4): 1487-1499.
Impact Factor: 4.493
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* Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (87 views)
Improta R, Vitagliano L,  Esposito L
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2014; 9(1): N/D-N/D.
Impact Factor: 3.234
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* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (110 views)
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.
Impact Factor: 5.31
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* UV-light-induced hydrogen transfer in guanosine-guanosine aggregates (125 views)
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.
Impact Factor: 5.696
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* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (98 views)
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.
Impact Factor: 5.696
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* A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile (99 views)
Gustavsson T, Sarkar S, Vaya I, Jimenez MC, Markovitsi D, Improta R
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.
Impact Factor: 2.939
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* Quantum-classical effective-modes dynamics of the ππ * → nπ* decay in 9H-adenine. A quadratic vibronic coupling model (121 views)
Picconi D, Avila Ferrer FJ, Improta R, Lami A, Santoro F
Faraday Discuss (ISSN: 1359-6640, 1359-6640print, 1359-6640linking), 2013; 163: 223-242.
Impact Factor: 4.194
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* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (124 views)
Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.
Impact Factor: 2.939
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* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (116 views)
Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
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* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (128 views)
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.
Impact Factor: 10.677
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* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (134 views)
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.
Impact Factor: 4.814
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* The effect of methylation on the excited state dynamics of aminouracils (131 views)
Gustavsson T, Improta R, Banyasz A, Vaya I, Markovitsi D
J Photochem Photobiol A Chem (ISSN: 1010-6030), 2012 Apr 15; 234: 37-43.
Impact Factor: 2.416
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* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (140 views)
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.
Impact Factor: 2.233
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* Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (97 views)
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.
Impact Factor: 3.829
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* Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (95 views)
Dargiewicz M, Biczysko M, Improta R, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989.
Impact Factor: 3.829
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* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (95 views)
Stendardo E, Avila FJA, Santoro F, Improta R
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Impact Factor: 5.389
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* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (86 views)
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.
Impact Factor: 9.907
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* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (80 views)
Improta R, Barone V
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
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* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (144 views)
Improta R, Vitagliano L, Esposito L
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
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* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (82 views)
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.
Impact Factor: 3.412
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* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (92 views)
Avila FF, Improta R, Santoro F, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
Impact Factor: 3.573
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* Femtosecond fluorescence studies of DNA/RNA constituents (76 views)
Gustavsson T, Banyasz A, Improta R, Markovitsi D
J Phys Conf Ser (ISSN: 1742-6588), 2011; 261(1): 13-13.
Impact Factor: 0.895
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* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (87 views)
Improta R
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
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* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (110 views)
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.
Impact Factor: 3.603
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* Optical properties of guanine nanowires: Experimental and theoretical study (93 views)
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.
Impact Factor: 4.524
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DNA/RNA: Building blocks of life under UV irradiation (95 views)
Gustavsson T, Improta R, Markovitsi D
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.
Impact Factor: 6.687
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* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (94 views)
Improta R, Lami A, Barone V SF
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
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* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (113 views)
Santoro F, Barone V, Lami A, Improta R
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.
Impact Factor: 3.454
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* 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 (89 views)
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.
Impact Factor: 2.899
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* 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 (99 views)
Improta R, Barone V
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
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* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (123 views)
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.
Impact Factor: 3.471
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* Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (87 views)
Santoro F, Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.
Impact Factor: 2.584
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* 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 (103 views)
Angeli C, Improta R, Santoro F
J Chem Phys (ISSN: 0021-9606, 0897-690online, 0021-9606printed), 2009 May 7; 130(17): N/D-N/D.
Impact Factor: 3.093
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* Role of side chains in collagen triple helix stabilization and partner recognition (306 views)
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.
Impact Factor: 1.807
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* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (116 views)
Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
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* 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 (90 views)
Santoro F, Barone V, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
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* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (83 views)
Improta R, Ferrante C, Bozio R, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.
Impact Factor: 4.116
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* 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 (87 views)
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.
Impact Factor: 4.189
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* Effect of amino substitution on the excited state dynamics of uracil (135 views)
Banyasz A, Gustavsson T, Keszei E, Improta R, Markovitsi D
Photochem Photobiol Sci (ISSN: 1474-905x), 2008 Jul; 7(7): 765-768.
Impact Factor: 2.144
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* The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (97 views)
Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (93 views)
Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
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* Statin: New life for an old drug (128 views)
Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
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* 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 (102 views)
Santoro F, Lami A, Improta R, Bloino J, Barone V
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
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* Contribution of dipole-dipole interactions to the stability of the collagen triple helix (93 views)
Improta R, Berisio R, Vitagliano L
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 2008 May; 17(5): 955-961.
Impact Factor: 3.115
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* Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution (100 views)
Barone V, Improta R, Rega N
Acc Chem Res (ISSN: 0001-4842), 2008 May; 41(5): 605-616.
Impact Factor: 12.176
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* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (104 views)
Santoro F, Barone V, Improta R
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (85 views)
Improta R
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
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* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (90 views)
Improta R, Scalmani G, Frisch MJ, Barone V
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
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* UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (195 views)
Barone V, Improta R, Morelli G, Santoro F
Theor Chem Acc (ISSN: 1432-881x), 2007 Jul; 118(1): 143-148.
Impact Factor: 2.537
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* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (88 views)
Santoro F, Lami A, Improta R, Barone V
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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* Excited state properties of sizable molecules in solution: From structure to reactivity (100 views)
Santoro F, Barone V, Benzi C, Improta R
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (91 views)
Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
Impact Factor: 2.172
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* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (94 views)
Santoro F, Improta R, Lami A, Bloino J, Barone V
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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* 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 (150 views)
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.
Impact Factor: 3.354
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* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (95 views)
Improta R, Barone V, Santoro F
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
Impact Factor: 10.031
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* Erratum: Effective Method To Compute Franck-Condon Integrals For Optical Spectra Of Large Molecules In Solution (71 views)
Santoro F, Improta R, Lami A, Bloino J, Barone V
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007; 126(16): N/D-N/D.
Impact Factor: 3.247
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* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (77 views)
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.
Impact Factor: 9.598
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* Quantum dynamics of ultrafast photoinduced processes in biological molecules (119 views)
Santoro F, Barone V, Improta R, Lami A, Olivucci M
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670.
Impact Factor: 0
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* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (115 views)
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
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* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (87 views)
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.
Impact Factor: 7.696
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* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (109 views)
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
Chemical Physics Letters (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.
Impact Factor: 2.462
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* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (102 views)
Improta R, Barone V, Scalmani G, Frisch MJ
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
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* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (123 views)
Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Impact Factor: 3.247
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* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (144 views)
Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
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* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (128 views)
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.
Impact Factor: 4.115
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* 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 (179 views)
Langella E, Improta R, Crescenzi O, Barone V
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.
Impact Factor: 3.73
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* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (86 views)
Barone V, Newton MD, Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
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* A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (86 views)
Improta R, Barone V, Newton MD
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.
Impact Factor: 3.449
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* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (137 views)
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.
Impact Factor: 7.696
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* A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution (92 views)
Gustavsson T, Lazzarotto E, Markovitsi D, Banyasz AA, Improta R, Scalmani G
Femtochemistry Vii Elsevier (ISSN: 9780-4445), 2006; N/D: 254-257.
Impact Factor: 0
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* A Generalized Polarizable Continuum Model For The Study Of Heterogeneous Dielectric Environments (103 views)
Iozzi MF, Cossi M, Improta R, Rega N, Barone V
Journal Of Chemical Physics, 2006; 124: 1-9.
Impact Factor: 2.028
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* A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (122 views)
Improta R, Barone V, Scalmani G, Frisch MJ
J Chem Phys (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
Impact Factor: 3.093
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* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (196 views)
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.
Impact Factor: 4.033
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* A Contribution To The Solvation Free Energy In Isotropic And Anisotropic Polarizable Continuum Model (109 views)
Benzi C, Cossi M, Improta R, Barone V
Journal Of Computational Chemistry, 2005; 26: 1096-1105.
Impact Factor: 0.888
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* Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues (143 views)
Langella E, Improta R, Barone V
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Dec; 87(6): 3623-3632.
Impact Factor: 4.585
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* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (185 views)
Improta R, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
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* Benzophenone photophore flexibility and proximity: Molecular and crystal-state structure of a Bpa-containing trichogin dodecapeptide analogue (100 views)
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.
Impact Factor: 3.474
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* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (104 views)
Improta R, Barone V
Chemical Reviews (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
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* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (119 views)
Improta R, Barone V
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
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* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (104 views)
Barone V, Improta R, Rega N
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.
Impact Factor: 2.209
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* Electron transfer to and conformational preferences of Aib oligo-peptides (127 views)
Barone V, Formaggio F, Improta R, Polo F, Maran F
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
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* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (123 views)
Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
J Org Chem (ISSN: 0022-3263), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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* Time dependent DFT investigation on the two lowest 1B u states of the trans isomer of stilbene and stiff-stilbenes (118 views)
Improta R, Santoro F, Dietl C, Papastathopoulos E, Gerber G
Chemical Physics Letters (ISSN: 0009-2614), 2004; 387(4-6): 509-516.
Impact Factor: 2.438
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* An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius (108 views)
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.
Impact Factor: 4.175
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* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (124 views)
Saracino GA, Improta R, Scalmani G, Barone V
Chemical Physics Letters (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
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* Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution (99 views)
D'Amore M, Improta R, Barone V
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2003; 107(32): 6264-6269.
Impact Factor: 2.792
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* 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 (114 views)
Langella E, Improta R, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.
Impact Factor: 6.201
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* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (128 views)
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.
Impact Factor: 6.201
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* Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (120 views)
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.
Impact Factor: 2.931
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* Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution (90 views)
Benzi C, Improta R, Scalmani G, Barone V
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Feb; 23(3): 341-350.
Impact Factor: 2.931
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* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (84 views)
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.
Impact Factor: 6.201
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* 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 (109 views)
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.
Impact Factor: 2.765
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147 Records (136 excluding Abstracts and Conferences).
Total impact factor: 693.716 (660.529 excluding Abstracts and Conferences).
Total 5 year impact factor: 759.307 (725.7 excluding Abstracts and Conferences).








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