* Thienoguanosine brightness in DNA duplexes is governed by the localization of itsππ* excitation in the lowest energy absorption band (16 views)
Ciaco S, Gavvala K, Greiner V, Mazzoleni V, Didier P, Ruff M, Martinez-fernandez L, Improta R, Mély Y
Methods Appl Fluoresc (ISSN: 2050-6120linking), 2022 May 5; 10(3): N/D-N/D.
Impact Factor: 2.79
View    Export to BibTeX    Export to EndNote

* Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study (3 views)
Fedotov DA, Paul AC, Koch H, Santoro F, Coriani S, Improta R
Phys Chem Chem Phys (ISSN: 1463-9076linking), 2022 Feb 23; 24(8): 4987-5000.
Impact Factor: 3.676
View    Export to BibTeX    Export to EndNote

* The Excited State Dynamics of a Mutagenic Cytidine Etheno Adduct Investigated by Combining Time-Resolved Spectroscopy and Quantum Mechanical Calculations (6 views)
Lizondo-aranda P, Martínez-fernández L, Miranda MA, Improta R, Gustavsson T, Lhiaubet-vallet V
J Phys Chem Lett (ISSN: 1948-7185linking), 2022 Jan 13; 13(1): 251-257.
Impact Factor: 6.475
View    Export to BibTeX    Export to EndNote

The Ultrafast Quantum Dynamics of Photoexcited Adenine-Thymine Basepair Investigated with a Fragment-based Diabatization and a Linear Vibronic Coupling Model (2 views)
Jouybari MY, Green JA, Improta R, Santoro F
J Phys Chem A (ISSN: 1089-5639linking), 2021 Oct 14; 125(40): 8912-8924.
Impact Factor: 2.6
View    Export to BibTeX    Export to EndNote

* Adenine Radical Cation Formation by a Ligand-Centered Excited State of an Intercalated Chromium Polypyridyl Complex Leads to Enhanced DNA Photo-oxidation (9 views)
Baptista FA, Krizsan D, Stitch M, Sazanovich IV, Clark IP, Towrie M, Long C, Martinez-fernandez L, Improta R, Kane-maguire NAP, Kelly JM, Quinn SJ
J Am Chem Soc (ISSN: 0002-7863linking, 0002-7863print), 2021 Sep 15; 143(36): 14766-14779.
Impact Factor: 15.419
View    Export to BibTeX    Export to EndNote

* The Structural Duality of Nucleobases in Guanine Quadruplexes Controls Their Low-Energy Photoionization (11 views)
Balanikas E, Martinez-fernandez L, Improta R, Podbevšek P, Baldacchino G, Markovitsi D
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2021 Sep 2; 12(34): 8309-8313.
Impact Factor: 6.475
View    Export to BibTeX    Export to EndNote

* Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine-Cytosine Pair (9 views)
Green JA, Yaghoubi Jouybari M, Asha H, Santoro F, Improta R
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2021 Aug 10; 17(8): 4660-4674.
Impact Factor: 5.011
View    Export to BibTeX    Export to EndNote

* Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States (13 views)
Asha H, Green JA, Martinez-fernandez L, Esposito L, Improta R
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Aug 7; 26(16): N/D-N/D.
Impact Factor: 4.411
View    Export to BibTeX    Export to EndNote

* Solvent-Dependent Stabilization of a Charge Transfer State is the Key to Ultrafast Triplet State Formation in an Epigenetic DNA Nucleoside (12 views)
Wang X, Martínez-fernández L, Zhang Y, Zhang K, Improta R, Kohler B, Xu J, Chen J
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2021 Jul 26; 27(42): 10932-10940.
Impact Factor: 5.236
View    Export to BibTeX    Export to EndNote

Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives (3 views)
Santoro F, Green JA, Martinez-fernandez L, Cerezo J, Improta R
Phys Chem Chem Phys (ISSN: 1463-9076linking, 1463-9084electronic), 2021 Apr 14; 23(14): 8181-8199.
Impact Factor: 3.47
View    Export to BibTeX    Export to EndNote

* Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases (22 views)
Green JA, Jouybari MY, Aranda D, Improta R, Santoro F
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Mar 20; 26(6): N/D-N/D.
Impact Factor: 4.411
View    Export to BibTeX    Export to EndNote

* Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods (2 views)
Fedotov DA, Paul AC, Posocco P, Santoro F, Garavelli M, Koch H, Coriani S, Improta R
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2021 Mar 9; 17(3): 1638-1652.
Impact Factor: 5.011
View    Export to BibTeX    Export to EndNote

* Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases (82 views)
Green JA, Asha H, Santoro F, Improta R
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2021 Jan 12; 17(1): 405-415.
Impact Factor: 5.39
View    Export to BibTeX    Export to EndNote

* Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study (41 views)
Yaghoubi Jouybari M, Liu Y, Improta R, Santoro F
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2020 Sep 8; 16(9): 5792-5808.
Impact Factor: 5.313
View    Export to BibTeX    Export to EndNote

* Studying the excited electronic states of guanine rich DNA quadruplexes by quantum mechanical methods: main achievements and perspectives (69 views)
Martínez-fernández L, Esposito L, Improta R
Photochem Photobiol Sci (ISSN: 1474-905xlinking), 2020 Apr 15; 19(4): 436-444.
Impact Factor: 2.831
View    Export to BibTeX    Export to EndNote

* Vibrations of the guanine-cytosine pair in chloroform: an anharmonic computational study (45 views)
Green JA, Improta R
Phys Chem Chem Phys (ISSN: 1463-9076linking, 1463-9084electronic), 2020 Mar 11; 22(10): 5509-5522.
Impact Factor: 3.52
View    Export to BibTeX    Export to EndNote

* Excited State Dynamics of 8-Vinyldeoxyguanosine In Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations (44 views)
Martinez-fernandez L, Gustavsson T, Diederichsen U, Improta R
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2020 Feb 13; 25(4): N/D-N/D.
Impact Factor: 3.267
View    Export to BibTeX    Export to EndNote

* Comprehensive Study of Guanine Excited State Relaxation and Photoreactivity in G-quadruplexes (60 views)
Martinez-fernandez L, Changenet P, Banyasz A, Gustavsson T, Markovitsi D, Improta R
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2019 Nov 7; 10(21): 6873-6877.
Impact Factor: 6.687
View    Export to BibTeX    Export to EndNote

* Unveiling Excited-State Chirality of Binaphthols by Femtosecond Circular Dichroism and Quantum Chemical Calculations (169 views)
Schmid M, Martinez-fernandez L, Markovitsi D, Santoro F, Hache F, Improta R, Changenet P
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2019 Jul 18; 10(14): 4089-4094.
Impact Factor: 6.687
View    Export to BibTeX    Export to EndNote

* Radicals Generated in Tetramolecular Guanine Quadruplexes by Photoionization: Spectral and Dynamical Features (67 views)
Banyasz A, Balanikas E, Martinez-fernandez L, Baldacchino G, Douki T, Improta R, Markovitsi D
J Phys Chem B (ISSN: 1520-5207linking, 1520-6106), 2019 Jun 13; 123(23): 4950-4957.
Impact Factor: 3.603
View    Export to BibTeX    Export to EndNote

* Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine (177 views)
Martinez-fernandez L, Gavvala K, Sharma R, Didier P, Richert L, Segarra Marti J, Mori M, Mely Y, Improta R
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 May 28; 25(30): 7375-7386.
Impact Factor: 5.16
View    Export to BibTeX    Export to EndNote

* Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes (307 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
View    Export to BibTeX    Export to EndNote

* Radicals generated in alternating guanine-cytosine duplexes by direct absorption of low-energy UV radiation (286 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
View    Export to BibTeX    Export to EndNote

* Sequence dependence on DNA photochemistry: a computational study of photodimerization pathways in TpdC and dCpT dinucleotides (239 views)
Martinez-fernandez L, Improta R
Photochemical & (ISSN: 1474-9092electronic, 1474-905xlinking), 2018 May 16; 17(5): 586-591.
Impact Factor: 2.939
View    Export to BibTeX    Export to EndNote

* Bionanophotonics: general discussion (123 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
View    Export to BibTeX    Export to EndNote

* Light induced charge and energy transport in nucleic acids and proteins: general discussion (152 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
View    Export to BibTeX    Export to EndNote

* Light induced damage and repair in nucleic acids and proteins: general discussion (136 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
View    Export to BibTeX    Export to EndNote

* The intrinsic flexibility of the aptamer targeting the ribosomal protein S8 is a key factor for the molecular recognition (231 views)
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
View    Export to BibTeX    Export to EndNote

* UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level (198 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
View    Export to BibTeX    Export to EndNote

* Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The pipi*/npi* Decay of Thymine in Water as a Test Case (371 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
View    Export to BibTeX    Export to EndNote

* Adenine radicals generated in alternating AT duplexes by direct absorption of low-energy UV radiation (232 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
View    Export to BibTeX    Export to 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 (154 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
View    Export to BibTeX    Export to EndNote

* Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions (329 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
View    Export to BibTeX    Export to EndNote

* Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations (152 views)
Martinez-fernandez L, Improta R
Faraday Discuss (ISSN: 1359-6640, 1359-6640print), 2018; 207: 199-216.
Impact Factor: 3.427
View    Export to BibTeX    Export to EndNote

* Photocrosslinking between nucleic acids and proteins: general discussion (146 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
View    Export to BibTeX    Export to EndNote

* Solvent effect on the energetics of proton coupled electron transfer in guanine-cytosine pair in chloroform by mixed explicit and implicit solvation models (131 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
View    Export to BibTeX    Export to EndNote

* The optical properties of adenine cation in different oligonucleotides: a PCM/TD‑DFT study (195 views) (PDF 106 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
View    Export to BibTeX    Export to EndNote

* Specific Recognition of G-Quadruplexes Over Duplex-DNA by a Macromolecular NIR Two-Photon Fluorescent Probe (414 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: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Dec 7; 8(23): 5915-5920.
Impact Factor: 8.709
View    Export to BibTeX    Export to EndNote

* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (620 views)
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
View    Export to BibTeX    Export to EndNote

* Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (287 views)
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
View    Export to BibTeX    Export to EndNote

* Absorption of Low-Energy UV Radiation by Human Telomere G-Quadruplexes Generates Long-Lived Guanine Radical Cations (183 views)
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
View    Export to BibTeX    Export to EndNote

* Thiophene pyrenyl derivatives for the supramolecular processability of single-walled carbon nanotubes in thin film heterojunction (206 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
View    Export to BibTeX    Export to EndNote

* Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides (341 views)
Martinez-fernandez L, Improta R
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Jun 22; 16(8): 1277-1283.
Impact Factor: 2.902
View    Export to BibTeX    Export to EndNote

* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (242 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: 0002-7863, 0002-2786, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.
Impact Factor: 14.357
View    Export to BibTeX    Export to EndNote

* UV-induced damage to DNA: effect of cytosine methylation on pyrimidine dimerization (197 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: 5.873
View    Export to BibTeX    Export to EndNote

* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (294 views)
Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.
Impact Factor: 8.709
View    Export to BibTeX    Export to EndNote

* Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies (203 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
View    Export to BibTeX    Export to EndNote

* UV-Induced Adenine Radicals Induced in DNA A-Tracts: Spectral and Dynamical Characterization (236 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: 1948-7185, 1948-7185electronic, 1948-7185linking), 2016 Oct 06; 7(19): 3949-3953.
Impact Factor: 9.353
View    Export to BibTeX    Export to EndNote

* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (208 views)
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2016 Sep 13; 12(9): 4430-4439.
Impact Factor: 5.245
View    Export to BibTeX    Export to EndNote

* Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine-Cytosine stacked dimer in water solution (216 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
View    Export to BibTeX    Export to EndNote

* Photoinduced long-lived charge transfer excited states in AT-DNA strands (178 views)
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
View    Export to BibTeX    Export to EndNote

* Tautomers of a Fluorescent G Surrogate and Their Distinct Photophysics Provide Additional Information Channels (272 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: 1433-7851, 1521-3773electronic, 1433-7851linking), 2016 Jun 8; N/D: N/D-N/D.
Impact Factor: 11.994
View    Export to BibTeX    Export to EndNote

* Excited State Pathways Leading to Formation of Adenine Dimers (224 views)
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, 1948-7185linking), 2016 Jun 2; 7(11): 2020-2023.
Impact Factor: 9.353
View    Export to BibTeX    Export to EndNote

* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (204 views)
Stendardo E, Ferrer F, Santoro F, Improta R
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
View    Export to BibTeX    Export to EndNote

* Effect of C5-Methylation of Cytosine on the UV-Induced Reactivity of Duplex DNA: Conformational and Electronic Factors (245 views)
Banyasz A, Esposito L, Douki T, Perron M, Lepori C, Improta R, Markovitsi D
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207linking), 2016 May 12; 120(18): 4232-4242.
Impact Factor: 3.177
View    Export to BibTeX    Export to EndNote

* Excited-State Dynamics of DNA Duplexes with Different H-Bonding Motifs (333 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, 1948-7185linking), 2016; 7(6): 950-954.
Impact Factor: 9.353
View    Export to BibTeX    Export to EndNote

* High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA (299 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
View    Export to BibTeX    Export to EndNote

* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (835 views)
Improta R, Santoro F, Blancafort L
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
View    Export to BibTeX    Export to EndNote

* The determinants of bond angle variability in protein/peptide backbones: A comprehensive statistical/quantum mechanics analysis (343 views)
Improta R, Vitagliano L, Esposito L
Proteins (ISSN: 0887-3585, 1097-0134), 2015 Nov; 83(11): 1973-1986.
Impact Factor: 2.499
View    Export to BibTeX    Export to EndNote

* UV-Induced Proton Transfer between DNA Strands (388 views) (PDF 242 views)
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
View    Export to BibTeX    Export to EndNote

* A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (242 views)
Muñoz-Losa A, Markovitsi D, Improta R
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
Impact Factor: 1.86
View    Export to BibTeX    Export to EndNote

* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (449 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
View    Export to BibTeX    Export to EndNote

* Bond distances in polypeptide backbones depend on the local conformation (283 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
View    Export to BibTeX    Export to EndNote

* Excited States behavior of nucleobases in solution: insights from computational studies (211 views)
Improta R, Barone V
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.
Impact Factor: 4.014
View    Export to BibTeX    Export to EndNote

* Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study (341 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
View    Export to BibTeX    Export to EndNote

* On the trade-off between processability and opto-electronic properties of single wall carbon nanotube derivatives in thin film heterojunctions (250 views)
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
View    Export to BibTeX    Export to EndNote

* Photoinduced Electron Transfer in DNA: Charge Shift Dynamics between 8-Oxo-Guanine Anion and Adenine (588 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, 1520-5207linking), 2015; 119(24): 7491-7502.
Impact Factor: 3.187
View    Export to BibTeX    Export to EndNote

* Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes (379 views)
Huix-Rotllant M, Brazard J, Improta R, Burghardt I, Markovitsi D
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2015; 6(12): 2247-2251.
Impact Factor: 8.539
View    Export to BibTeX    Export to EndNote

* TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids (354 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
View    Export to BibTeX    Export to EndNote

* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (441 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
View    Export to BibTeX    Export to EndNote

* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (264 views)
Improta R, Ferrer FJ, Stendardo E, Santoro F
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
View    Export to BibTeX    Export to EndNote

* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (351 views)
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
View    Export to BibTeX    Export to EndNote

* Effect of C5-methylation of cytosine on the photoreactivity of DNA: A joint experimental and computational study of TCG trinucleotides (363 views)
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
View    Export to BibTeX    Export to EndNote

* First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (502 views)
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
View    Export to BibTeX    Export to EndNote

* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (375 views)
Improta R
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
View    Export to BibTeX    Export to EndNote

* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (275 views)
Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Impact Factor: 7.458
View    Export to BibTeX    Export to EndNote

Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study (253 views)
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
View    Export to BibTeX    Export to EndNote

* Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (271 views)
Improta R, Vitagliano L,  Esposito L
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2014; 9(1): N/D-N/D.
Impact Factor: 3.234
View    Export to BibTeX    Export to EndNote

* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (479 views)
Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2013 Apr; 9(4): 2072-2082.
Impact Factor: 5.31
View    Export to BibTeX    Export to EndNote

* UV-light-induced hydrogen transfer in guanosine-guanosine aggregates (421 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
View    Export to BibTeX    Export to EndNote

* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (304 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
View    Export to BibTeX    Export to EndNote

* A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile (322 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
View    Export to BibTeX    Export to EndNote

* Quantum-classical effective-modes dynamics of the ππ * → nπ* decay in 9H-adenine. A quadratic vibronic coupling model (325 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
View    Export to BibTeX    Export to EndNote

* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (428 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
View    Export to BibTeX    Export to EndNote

* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (305 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
View    Export to BibTeX    Export to EndNote

* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (360 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
View    Export to BibTeX    Export to EndNote

* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (394 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
View    Export to BibTeX    Export to EndNote

* The effect of methylation on the excited state dynamics of aminouracils (312 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
View    Export to BibTeX    Export to EndNote

* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (414 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
View    Export to BibTeX    Export to EndNote

* Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (303 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
View    Export to BibTeX    Export to EndNote

* Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (376 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
View    Export to BibTeX    Export to EndNote

* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (418 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
View    Export to BibTeX    Export to EndNote

* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (287 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
View    Export to BibTeX    Export to EndNote

* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (349 views)
Improta R, Barone V
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
View    Export to BibTeX    Export to EndNote

* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (719 views)
Improta R, Vitagliano L, Esposito L
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
View    Export to BibTeX    Export to EndNote

* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (270 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
View    Export to BibTeX    Export to EndNote

* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (259 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
View    Export to BibTeX    Export to EndNote

* Femtosecond fluorescence studies of DNA/RNA constituents (244 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
View    Export to BibTeX    Export to EndNote

* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (223 views)
Improta R
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
View    Export to BibTeX    Export to EndNote

* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (350 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
View    Export to BibTeX    Export to EndNote

* Optical properties of guanine nanowires: Experimental and theoretical study (280 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
View    Export to BibTeX    Export to EndNote

DNA/RNA: Building blocks of life under UV irradiation (258 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
View    Export to BibTeX    Export to EndNote

* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (261 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
View    Export to BibTeX    Export to EndNote

* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (360 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
View    Export to BibTeX    Export to 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 (270 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
View    Export to BibTeX    Export to 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 (219 views)
Improta R, Barone V
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
View    Export to BibTeX    Export to EndNote

* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (289 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
View    Export to BibTeX    Export to EndNote

* Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (244 views)
Santoro F, Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.
Impact Factor: 2.584
View    Export to BibTeX    Export to 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 (294 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
View    Export to BibTeX    Export to EndNote

* Role of side chains in collagen triple helix stabilization and partner recognition (671 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
View    Export to BibTeX    Export to EndNote

* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (278 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
View    Export to BibTeX    Export to 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 (241 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
View    Export to BibTeX    Export to EndNote

* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (342 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
View    Export to BibTeX    Export to 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 (343 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
View    Export to BibTeX    Export to EndNote

* Effect of amino substitution on the excited state dynamics of uracil (330 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
View    Export to BibTeX    Export to EndNote

The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (215 views)
Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
View    Export to BibTeX    Export to EndNote

* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (286 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
View    Export to BibTeX    Export to EndNote

* Statin: New life for an old drug (365 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
View    Export to BibTeX    Export to 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 (423 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
View    Export to BibTeX    Export to EndNote

* Contribution of dipole-dipole interactions to the stability of the collagen triple helix (405 views)
Improta R, Berisio R, Vitagliano L
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 2008 May; 17(5): 955-961.
Impact Factor: 3.115
View    Export to BibTeX    Export to EndNote

Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution (324 views)
Barone V, Improta R, Rega N
Acc Chem Res (ISSN: 0001-4842, 0001-4842linking), 2008 May; 41(5): 605-616.
Impact Factor: 12.176
View    Export to BibTeX    Export to EndNote

* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (276 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
View    Export to BibTeX    Export to EndNote

The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (178 views)
Improta R
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
View    Export to BibTeX    Export to EndNote

* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (459 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
View    Export to BibTeX    Export to EndNote

* UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (368 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
View    Export to BibTeX    Export to EndNote

* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (459 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
View    Export to BibTeX    Export to EndNote

* Excited state properties of sizable molecules in solution: From structure to reactivity (243 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
View    Export to BibTeX    Export to EndNote

* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (350 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
View    Export to BibTeX    Export to EndNote

* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (268 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
View    Export to BibTeX    Export to 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 (512 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
View    Export to BibTeX    Export to EndNote

* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (343 views)
Improta R, Barone V, Santoro F
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Impact Factor: 10.031
View    Export to BibTeX    Export to EndNote

* Erratum: Effective Method To Compute Franck-Condon Integrals For Optical Spectra Of Large Molecules In Solution (244 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
View    Export to BibTeX    Export to EndNote

* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (281 views)
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
View    Export to BibTeX    Export to EndNote

* Quantum dynamics of ultrafast photoinduced processes in biological molecules (258 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
View    Export to BibTeX    Export to EndNote

* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (225 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
View    Export to BibTeX    Export to 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 (430 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
View    Export to BibTeX    Export to EndNote

* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (274 views)
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
View    Export to BibTeX    Export to EndNote

* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (332 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
View    Export to BibTeX    Export to EndNote

* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (351 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
View    Export to BibTeX    Export to EndNote

* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (339 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
View    Export to BibTeX    Export to EndNote

* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (314 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
View    Export to BibTeX    Export to 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 (580 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
View    Export to BibTeX    Export to EndNote

* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (247 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
View    Export to BibTeX    Export to EndNote

* A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (346 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
View    Export to BibTeX    Export to EndNote

* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (469 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
View    Export to BibTeX    Export to EndNote

* A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution (239 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
View    Export to BibTeX    Export to EndNote

* A Generalized Polarizable Continuum Model For The Study Of Heterogeneous Dielectric Environments (280 views)
Iozzi MF, Cossi M, Improta R, Rega N, Barone V
Journal Of Chemical Physics, 2006; 124: 1-9.
Impact Factor: 2.028
View    Export to BibTeX    Export to EndNote

* A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (290 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
View    Export to BibTeX    Export to EndNote

* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (575 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
View    Export to BibTeX    Export to EndNote

* A Contribution To The Solvation Free Energy In Isotropic And Anisotropic Polarizable Continuum Model (221 views)
Benzi C, Cossi M, Improta R, Barone V
Journal Of Computational Chemistry, 2005; 26: 1096-1105.
Impact Factor: 0.888
View    Export to BibTeX    Export to EndNote

* Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues (427 views)
Langella E, Improta R, Barone V
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Dec; 87(6): 3623-3632.
Impact Factor: 4.585
View    Export to BibTeX    Export to EndNote

* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (379 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
View    Export to BibTeX    Export to EndNote

* Benzophenone photophore flexibility and proximity: Molecular and crystal-state structure of a Bpa-containing trichogin dodecapeptide analogue (385 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
View    Export to BibTeX    Export to EndNote

* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (295 views)
Improta R, Barone V
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
View    Export to BibTeX    Export to EndNote

* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (405 views)
Improta R, Barone V
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
View    Export to BibTeX    Export to EndNote

* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (288 views)
Barone V, Improta R, Rega N
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.
Impact Factor: 2.209
View    Export to BibTeX    Export to EndNote

* Electron transfer to and conformational preferences of Aib oligo-peptides (385 views)
Barone V, Formaggio F, Improta R, Polo F, Maran F
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
View    Export to BibTeX    Export to EndNote

* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (445 views)
Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
View    Export to BibTeX    Export to EndNote

* Time dependent DFT investigation on the two lowest 1B u states of the trans isomer of stilbene and stiff-stilbenes (349 views)
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
View    Export to BibTeX    Export to EndNote

* An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius (326 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
View    Export to BibTeX    Export to EndNote

* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (271 views)
Saracino GA, Improta R, Scalmani G, Barone V
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
View    Export to BibTeX    Export to EndNote

* Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution (238 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
View    Export to BibTeX    Export to EndNote

* 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 (545 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
View    Export to BibTeX    Export to EndNote

* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (340 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
View    Export to BibTeX    Export to EndNote

* Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (292 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
View    Export to BibTeX    Export to EndNote

* Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution (304 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
View    Export to BibTeX    Export to EndNote

* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (240 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
View    Export to BibTeX    Export to EndNote

* 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 (280 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
View    Export to BibTeX    Export to EndNote