* Unveiling Excited-State Chirality of Binaphthols by Femtosecond Circular Dichroism and Quantum Chemical Calculations (60 visite)
Schmid M, Martinez-fernandez L, Markovitsi D, Santoro F, Hache F, Improta R, Changenet P
J Phys Chem Lett (ISSN: 1948-7185linking), 2019 Jul 18; 10(14): 4089-4094.
Impact Factor: 6.687
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine (45 visite)
Martinez-fernandez L, Gavvala K, Sharma R, Didier P, Richert L, Segarra Marti J, Mori M, Mely Y, Improta R
Chemistry (ISSN: 0947-6539linking), 2019 May 28; 25(30): 7375-7386.
Impact Factor: 5.16
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* Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes (62 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Radicals generated in alternating guanine-cytosine duplexes by direct absorption of low-energy UV radiation (119 visite)
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 (55 visite)
Martinez-fernandez L, Improta R
Photochemical & (ISSN: 1474-9092electronic, 1474-905xlinking), 2018 May 16; 17(5): 586-591.
Impact Factor: 2.939
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Bionanophotonics: general discussion (35 visite)
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 (30 visite)
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 (28 visite)
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 (62 visite)
Autiero I, Ruvo M, Improta R, Vitagliano L
Bba-Gen Subjects (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 (36 visite)
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 (53 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Adenine radicals generated in alternating AT duplexes by direct absorption of low-energy UV radiation (103 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* 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 (56 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions (51 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations (30 visite)
Martinez-fernandez L, Improta R
Faraday Discuss (ISSN: 1359-6640, 1359-6640print), 2018; 207: 199-216.
Impact Factor: 3.427
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Photocrosslinking between nucleic acids and proteins: general discussion (28 visite)
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 (31 visite)
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 (53 visite) (PDF 33 visite)
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 (80 visite)
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: 1948-7185, 1948-7185electronic), 2017 Dec 7; 8(23): 5915-5920.
Impact Factor: 8.709
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* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (86 visite)
Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.16
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (82 visite)
Martinez-fernandez L, Fahleson T, Norman P, Santoro F, Coriani S, Improta R
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Sep 13; 16(9): 1415-1423.
Impact Factor: 2.902
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Absorption of Low-Energy UV Radiation by Human Telomere G-Quadruplexes Generates Long-Lived Guanine Radical Cations (86 visite)
Banyasz A, Martinez-fernandez L, Balty C, Perron M, Douki T, Improta R, Markovitsi D
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Aug 2; 139(30): 10561-10568.
Impact Factor: 14.357
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Thiophene pyrenyl derivatives for the supramolecular processability of single-walled carbon nanotubes in thin film heterojunction (73 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides (89 visite)
Martinez-fernandez L, Improta R
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Jun 22; 16(8): 1277-1283.
Impact Factor: 2.902
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (92 visite)
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: 0002-7863, 0002-2786, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.
Impact Factor: 14.357
Dettagli    Esporta in BibTeX    Esporta in EndNote

* UV-induced damage to DNA: effect of cytosine methylation on pyrimidine dimerization (70 visite)
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: 5.873
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (100 visite)
Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2017 Apr 20; 8(8): 1777-1783.
Impact Factor: 8.709
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies (87 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* UV-Induced Adenine Radicals Induced in DNA A-Tracts: Spectral and Dynamical Characterization (100 visite)
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: 1948-7185, 1948-7185electronic), 2016 Oct 06; 7(19): 3949-3953.
Impact Factor: 9.353
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (85 visite)
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2016 Sep 13; 12(9): 4430-4439.
Impact Factor: 5.245
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine-Cytosine stacked dimer in water solution (86 visite)
Cerezo J, Martinez-fernandez L, Improta R, Santoro F
Theoretical Chemistry Accounts, 2016 Sep; N/D: N/D-N/D.
Impact Factor: 1.806
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Photoinduced long-lived charge transfer excited states in AT-DNA strands (73 visite)
Martinez-fernandez L, Zhang Y, De La Harpe K, Beckstead AA, Kohler B, Improta R
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2016 Aug 21; 18(31): 21241-21245.
Impact Factor: 4.123
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Tautomers of a Fluorescent G Surrogate and Their Distinct Photophysics Provide Additional Information Channels (101 visite)
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: 1433-7851, 1521-3773electronic), 2016 Jun 8; N/D: N/D-N/D.
Impact Factor: 11.994
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Excited State Pathways Leading to Formation of Adenine Dimers (108 visite)
Banyasz A, Martinez-fernandez L, Ketola TM, Munoz-losa A, Esposito L, Markovitsi D, Improta R
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2016 Jun 2; 7(11): 2020-2023.
Impact Factor: 9.353
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (109 visite)
Stendardo E, Ferrer F, Santoro F, Improta R
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Effect of C5-Methylation of Cytosine on the UV-Induced Reactivity of Duplex DNA: Conformational and Electronic Factors (113 visite)
Banyasz A, Esposito L, Douki T, Perron M, Lepori C, Improta R, Markovitsi D
J Phys Chem B (ISSN: 1520-6106, 1520-5207), 2016 May 12; 120(18): 4232-4242.
Impact Factor: 3.177
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Excited-State Dynamics of DNA Duplexes with Different H-Bonding Motifs (166 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA (134 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (165 visite)
Improta R, Santoro F, Blancafort L
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The determinants of bond angle variability in protein/peptide backbones: A comprehensive statistical/quantum mechanics analysis (152 visite)
Improta R, Vitagliano L, Esposito L
Proteins (ISSN: 0887-3585, 1097-0134), 2015 Nov; 83(11): 1973-1986.
Impact Factor: 2.499
Dettagli    Esporta in BibTeX    Esporta in EndNote

* UV-Induced Proton Transfer between DNA Strands (150 visite) (PDF 129 visite)
Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.
Impact Factor: 13.038
Dettagli    Esporta in BibTeX    Esporta in EndNote

* A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (120 visite)
Muñoz-Losa A, Markovitsi D, Improta R
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
Impact Factor: 1.86
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (166 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Bond distances in polypeptide backbones depend on the local conformation (131 visite)
Improta R, Vitagliano L, Esposito L
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2015; 71: 1272-1283.
Impact Factor: 2.51
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Excited States behavior of nucleobases in solution: insights from computational studies (117 visite)
Improta R, Barone V
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.
Impact Factor: 4.014
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study (193 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* On the trade-off between processability and opto-electronic properties of single wall carbon nanotube derivatives in thin film heterojunctions (120 visite)
Salice P, Sartorio C, Burlini A, Improta R, Pignataro B, Menna E
J Mater Chem C (ISSN: 2050-7526), 2015; 3(2): 303-312.
Impact Factor: 5.066
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Photoinduced Electron Transfer in DNA: Charge Shift Dynamics between 8-Oxo-Guanine Anion and Adenine (182 visite)
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), 2015; 119(24): 7491-7502.
Impact Factor: 3.187
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes (165 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids (178 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (141 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (97 visite)
Improta R, Ferrer FJ, Stendardo E, Santoro F
Chemphyschem (ISSN: 1439-4235, 1439-7641), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (152 visite)
Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.
Impact Factor: 9.674
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Effect of C5-methylation of cytosine on the photoreactivity of DNA: A joint experimental and computational study of TCG trinucleotides (131 visite)
Esposito L, Banyasz A, Douki T, Perron M, Markovitsi D, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2014 Sep 6; 136(31): 10838-10841.
Impact Factor: 12.113
Dettagli    Esporta in BibTeX    Esporta in EndNote

* First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (205 visite)
Avila Ferrer FJ, Cerezo J, Soto J, Improta R, Santoro F
Comput Theor Chem (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.
Impact Factor: 1.545
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (143 visite)
Improta R
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (126 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study (100 visite)
Zhang Y, Improta R, Kohler B
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2014 Jan 28; 16(4): 1487-1499.
Impact Factor: 4.493
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (137 visite)
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 (144 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* UV-light-induced hydrogen transfer in guanosine-guanosine aggregates (194 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (124 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile (127 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Quantum-classical effective-modes dynamics of the ππ * → nπ* decay in 9H-adenine. A quadratic vibronic coupling model (143 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (178 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (137 visite)
Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (181 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (216 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The effect of methylation on the excited state dynamics of aminouracils (165 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (163 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (121 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (120 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (119 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (124 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (102 visite)
Improta R, Barone V
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (212 visite)
Improta R, Vitagliano L, Esposito L
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (118 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (117 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Femtosecond fluorescence studies of DNA/RNA constituents (122 visite)
Gustavsson T, Banyasz A, Improta R, Markovitsi D
J Phys Conf Ser (ISSN: 1742-6588), 2011; 261(1): 13-13.
Impact Factor: 0.895
Dettagli    Esporta in BibTeX    Esporta in EndNote

* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (109 visite)
Improta R
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (146 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Optical properties of guanine nanowires: Experimental and theoretical study (120 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

DNA/RNA: Building blocks of life under UV irradiation (123 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (117 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (163 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* 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 (121 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* 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 (129 visite)
Improta R, Barone V
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (150 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (121 visite)
Santoro F, Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.
Impact Factor: 2.584
Dettagli    Esporta in BibTeX    Esporta in EndNote

* 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 (136 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Role of side chains in collagen triple helix stabilization and partner recognition (347 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (147 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* 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 (114 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (116 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* 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 (138 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Effect of amino substitution on the excited state dynamics of uracil (172 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (121 visite)
Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (114 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Statin: New life for an old drug (158 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* 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 (162 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Contribution of dipole-dipole interactions to the stability of the collagen triple helix (158 visite)
Improta R, Berisio R, Vitagliano L
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 2008 May; 17(5): 955-961.
Impact Factor: 3.115
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution (126 visite)
Barone V, Improta R, Rega N
Acc Chem Res (ISSN: 0001-4842), 2008 May; 41(5): 605-616.
Impact Factor: 12.176
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (129 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (103 visite)
Improta R
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (161 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (222 visite)
Barone V, Improta R, Morelli G, Santoro F
Theor Chem Acc (ISSN: 1432-881x), 2007 Jul; 118(1): 143-148.
Impact Factor: 2.537
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (137 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Excited state properties of sizable molecules in solution: From structure to reactivity (136 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (126 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (125 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* 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 (220 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (164 visite)
Improta R, Barone V, Santoro F
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
Impact Factor: 10.031
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Erratum: Effective Method To Compute Franck-Condon Integrals For Optical Spectra Of Large Molecules In Solution (98 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (115 visite)
Santoro F, Barone V, Improta R
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Impact Factor: 9.598
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Quantum dynamics of ultrafast photoinduced processes in biological molecules (144 visite)
Santoro F, Barone V, Improta R, Lami A, Olivucci M
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670.
Impact Factor: 0
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (137 visite)
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (121 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (129 visite)
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
Chem Phys Lett (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.
Impact Factor: 2.462
Dettagli    Esporta in BibTeX    Esporta in EndNote

* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (150 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (173 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (193 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (165 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* 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 (213 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (123 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (175 visite)
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
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (187 visite)
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 (122 visite)
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 (135 visite)
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 (142 visite)
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 (296 visite)
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 (124 visite)
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 (184 visite)
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 (224 visite)
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 (172 visite)
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 (145 visite)
Improta R, Barone V
Chem Rev (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 (209 visite)
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 (138 visite)
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 (211 visite)
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 (178 visite)
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 (170 visite)
Improta R, Santoro F, Dietl C, Papastathopoulos E, Gerber G
Chem Phys Lett (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 (142 visite)
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 (150 visite)
Saracino GA, Improta R, Scalmani G, Barone V
Chem Phys Lett (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 (121 visite)
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 (158 visite)
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 (196 visite)
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 (155 visite)
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 (116 visite)
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 (110 visite)
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 (135 visite)
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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