* Thienoguanosine brightness in DNA duplexes is governed by the localization of itsππ* excitation in the lowest energy absorption band (13 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
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* 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
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* The Excited State Dynamics of a Mutagenic Cytidine Etheno Adduct Investigated by Combining Time-Resolved Spectroscopy and Quantum Mechanical Calculations (4 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
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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
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* Adenine Radical Cation Formation by a Ligand-Centered Excited State of an Intercalated Chromium Polypyridyl Complex Leads to Enhanced DNA Photo-oxidation (7 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
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* The Structural Duality of Nucleobases in Guanine Quadruplexes Controls Their Low-Energy Photoionization (7 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
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* Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine-Cytosine Pair (7 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
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* Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States (11 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
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* 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
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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
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* Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases (21 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
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* 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
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* Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases (74 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
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* Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study (32 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
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* Studying the excited electronic states of guanine rich DNA quadruplexes by quantum mechanical methods: main achievements and perspectives (59 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
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* Vibrations of the guanine-cytosine pair in chloroform: an anharmonic computational study (36 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
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* Excited State Dynamics of 8-Vinyldeoxyguanosine In Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations (34 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
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* Comprehensive Study of Guanine Excited State Relaxation and Photoreactivity in G-quadruplexes (50 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
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* Unveiling Excited-State Chirality of Binaphthols by Femtosecond Circular Dichroism and Quantum Chemical Calculations (154 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
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* Radicals Generated in Tetramolecular Guanine Quadruplexes by Photoionization: Spectral and Dynamical Features (55 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
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* Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine (140 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
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* Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes (285 views)
Martinez-fernandez L, Banyasz A, Markovitsi D, Improta R
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018 Oct 12; 24(57): 15185-15189.
Impact Factor: 5.476
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* Radicals generated in alternating guanine-cytosine duplexes by direct absorption of low-energy UV radiation (276 views)
Banyasz A, Martinez-fernandez L, Improta R, Ketola TM, Balty C, Markovitsi D
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2018 Aug 22; 20(33): 21381-21389.
Impact Factor: 3.454
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* Sequence dependence on DNA photochemistry: a computational study of photodimerization pathways in TpdC and dCpT dinucleotides (204 views)
Martinez-fernandez L, Improta R
Photochemical & (ISSN: 1474-9092electronic, 1474-905xlinking), 2018 May 16; 17(5): 586-591.
Impact Factor: 2.939
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* Bionanophotonics: general discussion (113 views)
Chandra A, Chattopadhyay A, Cogdell R, Datta A, De A, Dhamija S, Golla M, Haacke S, Hariharan M, Helliwell J, Improta R, Jayasree RS, Jones M, Joseph J, Karsili T, Kohler B, Krishnan R, Mandal I, Markovitsi D, Medhi H, Mishra PP, Roy Chowdhury P, Sarangi M, Schlichting I, Seddon J, Sharma A, Siriki A, Swaminathan R, Van Grondelle R, Varghese R, Venkatramani R, Watts A
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Apr 1; 207: 491-512.
Impact Factor: 4.194
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* Light induced charge and energy transport in nucleic acids and proteins: general discussion (138 views)
Chattopadhyay A, Cogdell R, Crespo-hernandez CE, Datta A, De A, Haacke S, Hariharan M, Helliwell J, Hughes A, Improta R, Jones M, Joseph J, Karsili T, Kohler B, Krishnan R, Kuriakose A, L , M , Markovitsi D, Medhi H, Periyasamy G, Pradeepkumar PI, Roy Chowdhury P, Sarangi M, Schapiro I, Schertler GFX, Schlichting I, Segarra-marti J, Swaminathan R, V , V , Van Grondelle R, Venkatraman RK, Venkatramani R, Watts A
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Apr 1; 207: 153-180.
Impact Factor: 4.194
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* Light induced damage and repair in nucleic acids and proteins: general discussion (116 views)
Chandra A, Cogdell R, Crespo-hernandez CE, Datta A, Giussani A, Haacke S, Helliwell J, Improta R, Jayasree RS, Jones M, Karsili T, Kohler B, L , M , Mandal I, Markovitsi D, Medhi H, Mishra PP, Pradeepkumar PI, Roy Chowdhury P, Sarangi M, Schapiro I, Schlichting I, Segarra-marti J, Sharma A, V , V , Van Grondelle R, Watts A
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Apr 1; 207: 389-408.
Impact Factor: 4.194
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* The intrinsic flexibility of the aptamer targeting the ribosomal protein S8 is a key factor for the molecular recognition (213 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
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* UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level (139 views)
Pepino AJ, Segarra-marti J, Nenov A, Rivalta I, Improta R, Garavelli M
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2018 Mar 7; 20(10): 6877-6890.
Impact Factor: 3.454
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* Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The pipi*/npi* Decay of Thymine in Water as a Test Case (356 views)
Cerezo J, Liu Y, Lin N, Zhao X, Improta R, Santoro F
J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2018 Feb 13; 14(2): 820-832.
Impact Factor: 5.389
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* Adenine radicals generated in alternating AT duplexes by direct absorption of low-energy UV radiation (220 views)
Banyasz A, Ketola T, Martinez-fernandez L, Improta R, Markovitsi D
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Jan 26; N/D: N/D-N/D.
Impact Factor: 4.194
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* Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the ππ∗/ nπ∗decay of thymine (143 views)
Liu Y, Cerezo J, Lin N, Zhao X, Improta R, Santoro F
Theor Chem Acc (ISSN: 1432-881x), 2018; 137(3): N/D-N/D.
Impact Factor: 1.545
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* Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions (239 views)
Liu Y, Martínez-fernández L, Cerezo J, Prampolini G, Improta R, Santoro F
Chem Phys (ISSN: 0301-0104), 2018; 515: 452-463.
Impact Factor: 2.843
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* Photoactivated proton coupled electron transfer in DNA: Insights from quantum mechanical calculations (134 views)
Martinez-fernandez L, Improta R
Faraday Discuss (ISSN: 1359-6640, 1359-6640print), 2018; 207: 199-216.
Impact Factor: 3.427
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* Photocrosslinking between nucleic acids and proteins: general discussion (125 views)
Bhat V, Cogdell R, Crespo-hernández CE, Datta A, De A, Haacke S, Helliwell J, Improta R, Joseph J, Karsili T, Kohler B, Krishnan R, Mahil LM, Lewis F, Mandal I, Markovitsi D, Mishra PP, Paul S, Periyasamy G, Pradeepkumar PI, Roy Chowdhury P, Sarangi M, Sasikumar D, Schapiro I, Schertler GFX, Schlichting I, Segarra-martí J, Swaminathan R, Vishnu V, Van Grondelle R, Varghese R, Venkatramani R
Faraday Discussions, 2018; N/D: N/D-N/D.
Impact Factor: 3.427
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* Solvent effect on the energetics of proton coupled electron transfer in guanine-cytosine pair in chloroform by mixed explicit and implicit solvation models (117 views)
Martinez-fernandez L, Prampolini G, Cerezo J, Liu Y, Santoro F, Improta R
Chem Phys (ISSN: 0301-0104), 2018; 515: 493-501.
Impact Factor: 2.843
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* The optical properties of adenine cation in different oligonucleotides: a PCM/TD‑DFT study (180 views) (PDF 95 views)
Martinez Fernandez L, Muñoz-losa A, Esposito L, Improta R
Theor Chem Acc (ISSN: 1432-881x), 2018; 137(3): N/D-N/D.
Impact Factor: 1.545
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* Specific Recognition of G-Quadruplexes Over Duplex-DNA by a Macromolecular NIR Two-Photon Fluorescent Probe (371 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
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* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (374 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
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* Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (179 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
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* Absorption of Low-Energy UV Radiation by Human Telomere G-Quadruplexes Generates Long-Lived Guanine Radical Cations (171 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
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* Thiophene pyrenyl derivatives for the supramolecular processability of single-walled carbon nanotubes in thin film heterojunction (186 views)
Sartorio C, Figà V, Salice P, Gragnato D, Cataldo S, Scopelliti M, Improta R, Menna E, Pignataro B
Synthetic Metals, 2017 Jul; 229: 7-15.
Impact Factor: 2.435
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* Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides (279 views)
Martinez-fernandez L, Improta R
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Jun 22; 16(8): 1277-1283.
Impact Factor: 2.902
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* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (223 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
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* UV-induced damage to DNA: effect of cytosine methylation on pyrimidine dimerization (185 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
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* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (278 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
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* Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies (187 views)
Cerezo J, Petrone A, Avila Ferrer FJ, Donati G, Santoro F, Improta R, Rega N
Theoretical Chemistry Accounts, 2016 Dec; N/D: N/D-N/D.
Impact Factor: 1.806
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* UV-Induced Adenine Radicals Induced in DNA A-Tracts: Spectral and Dynamical Characterization (221 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
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* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (194 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
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* Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine-Cytosine stacked dimer in water solution (143 views)
Cerezo J, Martinez-fernandez L, Improta R, Santoro F
Theoretical Chemistry Accounts, 2016 Sep; N/D: N/D-N/D.
Impact Factor: 1.806
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* Photoinduced long-lived charge transfer excited states in AT-DNA strands (150 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
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* Tautomers of a Fluorescent G Surrogate and Their Distinct Photophysics Provide Additional Information Channels (250 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
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* Excited State Pathways Leading to Formation of Adenine Dimers (201 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
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* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (190 views)
Stendardo E, Ferrer F, Santoro F, Improta R
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
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* Effect of C5-Methylation of Cytosine on the UV-Induced Reactivity of Duplex DNA: Conformational and Electronic Factors (228 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
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* Excited-State Dynamics of DNA Duplexes with Different H-Bonding Motifs (300 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
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* High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA (283 views)
Vayá I, Brazard J, Huix-rotllant M, Thazhathveetil AK, Lewis FD, Gustavsson T, Burghardt I, Improta R, Markovitsi D
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016; 22(14): 4904-4914.
Impact Factor: 5.317
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* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (661 views)
Improta R, Santoro F, Blancafort L
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
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* The determinants of bond angle variability in protein/peptide backbones: A comprehensive statistical/quantum mechanics analysis (316 views)
Improta R, Vitagliano L, Esposito L
Proteins (ISSN: 0887-3585, 1097-0134), 2015 Nov; 83(11): 1973-1986.
Impact Factor: 2.499
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* UV-Induced Proton Transfer between DNA Strands (289 views) (PDF 239 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
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* A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (225 views)
Muñoz-Losa A, Markovitsi D, Improta R
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
Impact Factor: 1.86
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* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (406 views)
Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Impact Factor: 2.883
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* Bond distances in polypeptide backbones depend on the local conformation (265 views)
Improta R, Vitagliano L, Esposito L
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2015; 71: 1272-1283.
Impact Factor: 2.51
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* Excited States behavior of nucleobases in solution: insights from computational studies (185 views)
Improta R, Barone V
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.
Impact Factor: 4.014
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* Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study (318 views)
Carbonniere P, Pouchan C, Improta R
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2015; 17(17): 11615-11626.
Impact Factor: 4.449
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* On the trade-off between processability and opto-electronic properties of single wall carbon nanotube derivatives in thin film heterojunctions (216 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
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* Photoinduced Electron Transfer in DNA: Charge Shift Dynamics between 8-Oxo-Guanine Anion and Adenine (361 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
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* Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes (325 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
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* TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids (292 views)
Fahleson T, Kauczor J, Norman P, Santoro F, Improta R, Coriani S
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5476-5489.
Impact Factor: 2.883
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* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (422 views)
Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
Impact Factor: 2.883
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* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (248 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
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* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (319 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
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* Effect of C5-methylation of cytosine on the photoreactivity of DNA: A joint experimental and computational study of TCG trinucleotides (285 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
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* First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (393 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
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* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (247 views)
Improta R
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
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* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (232 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
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Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study (235 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
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* Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (247 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
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* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (383 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
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* UV-light-induced hydrogen transfer in guanosine-guanosine aggregates (393 views)
Hunger K, Buschhaus L, Biemann L, Braun M, Kovalenko S, Improta R, Kleinermanns K
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Apr; 19(17): 5425-5431.
Impact Factor: 5.696
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* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (263 views)
Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
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* A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile (278 views)
Gustavsson T, Sarkar S, Vaya I, Jimenez MC, Markovitsi D, Improta R
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.
Impact Factor: 2.939
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* Quantum-classical effective-modes dynamics of the ππ * → nπ* decay in 9H-adenine. A quadratic vibronic coupling model (294 views)
Picconi D, Avila Ferrer FJ, Improta R, Lami A, Santoro F
Faraday Discuss (ISSN: 1359-6640, 1359-6640print, 1359-6640linking), 2013; 163: 223-242.
Impact Factor: 4.194
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* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (395 views)
Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.
Impact Factor: 2.939
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* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (274 views)
Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
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* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (331 views)
Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
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* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (364 views)
Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
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* The effect of methylation on the excited state dynamics of aminouracils (277 views)
Gustavsson T, Improta R, Banyasz A, Vaya I, Markovitsi D
J Photochem Photobiol A Chem (ISSN: 1010-6030), 2012 Apr 15; 234: 37-43.
Impact Factor: 2.416
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* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (331 views)
Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Impact Factor: 2.233
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* Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (264 views)
Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(38): 13350-13364.
Impact Factor: 3.829
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* Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (307 views)
Dargiewicz M, Biczysko M, Improta R, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989.
Impact Factor: 3.829
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* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (296 views)
Stendardo E, Avila FJA, Santoro F, Improta R
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Impact Factor: 5.389
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* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (222 views)
Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
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* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (274 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
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* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (566 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
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* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (263 views)
Picconi D, Barone V, Lami A, Santoro F, Improta R
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Impact Factor: 3.412
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* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (250 views)
Avila FF, Improta R, Santoro F, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
Impact Factor: 3.573
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* Femtosecond fluorescence studies of DNA/RNA constituents (237 views)
Gustavsson T, Banyasz A, Improta R, Markovitsi D
J Phys Conf Ser (ISSN: 1742-6588), 2011; 261(1): 13-13.
Impact Factor: 0.895
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* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (202 views)
Improta R
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
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* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (293 views)
Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Impact Factor: 3.603
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* Optical properties of guanine nanowires: Experimental and theoretical study (271 views)
Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.
Impact Factor: 4.524
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DNA/RNA: Building blocks of life under UV irradiation (246 views)
Gustavsson T, Improta R, Markovitsi D
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.
Impact Factor: 6.687
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* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (243 views)
Improta R, Lami A, Barone V SF
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
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* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (334 views)
Santoro F, Barone V, Lami A, Improta R
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.
Impact Factor: 3.454
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* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (259 views)
Improta R, Santoro F, Barone V, Lami A
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
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* PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model (210 views)
Improta R, Barone V
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
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* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (266 views)
Improta R, Barone V, Lami A, Santoro F
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Impact Factor: 3.471
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* Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (234 views)
Santoro F, Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.
Impact Factor: 2.584
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* On the controversial nature of the 1 B-1(u) and 2 B-1(u) states of trans-stilbene: The n-electron valence state perturbation theory approach (284 views)
Angeli C, Improta R, Santoro F
J Chem Phys (ISSN: 0021-9606, 0897-690online, 0021-9606printed), 2009 May 7; 130(17): N/D-N/D.
Impact Factor: 3.093
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* Role of side chains in collagen triple helix stabilization and partner recognition (615 views)
Berisio R, De Simone A, Ruggiero A, Improta R, Vitagliano L
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2009 Mar; 15(3): 131-140.
Impact Factor: 1.807
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* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (269 views)
Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
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* The Excited States Decay Of The A-T Dna: A Pcm/Td-Dft Study In Aqueous Solution Of The (9-Methyl-Adenine) 2 (1-Methyl-Thymine) 2 Stacked Tetramer (233 views)
Santoro F, Barone V, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
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* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (332 views)
Improta R, Ferrante C, Bozio R, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.
Impact Factor: 4.116
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* The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (335 views)
Mercier Y, Santoro F, Reguero M, Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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* Effect of amino substitution on the excited state dynamics of uracil (307 views)
Banyasz A, Gustavsson T, Keszei E, Improta R, Markovitsi D
Photochem Photobiol Sci (ISSN: 1474-905x), 2008 Jul; 7(7): 765-768.
Impact Factor: 2.144
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The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (206 views)
Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (264 views)
Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
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* Statin: New life for an old drug (354 views)
Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
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* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (387 views)
Santoro F, Lami A, Improta R, Bloino J, Barone V
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
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* Contribution of dipole-dipole interactions to the stability of the collagen triple helix (386 views)
Improta R, Berisio R, Vitagliano L
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 2008 May; 17(5): 955-961.
Impact Factor: 3.115
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Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution (243 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
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* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (268 views)
Santoro F, Barone V, Improta R
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (165 views)
Improta R
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
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* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (393 views)
Improta R, Scalmani G, Frisch MJ, Barone V
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
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* UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (358 views)
Barone V, Improta R, Morelli G, Santoro F
Theor Chem Acc (ISSN: 1432-881x), 2007 Jul; 118(1): 143-148.
Impact Factor: 2.537
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* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (378 views)
Santoro F, Lami A, Improta R, Barone V
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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* Excited state properties of sizable molecules in solution: From structure to reactivity (234 views)
Santoro F, Barone V, Benzi C, Improta R
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (323 views)
Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
Impact Factor: 2.172
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* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (249 views)
Santoro F, Improta R, Lami A, Bloino J, Barone V
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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* Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments (438 views)
Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.
Impact Factor: 3.354
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* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (302 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
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* Erratum: Effective Method To Compute Franck-Condon Integrals For Optical Spectra Of Large Molecules In Solution (181 views)
Santoro F, Improta R, Lami A, Bloino J, Barone V
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007; 126(16): N/D-N/D.
Impact Factor: 3.247
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* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (228 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
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* Quantum dynamics of ultrafast photoinduced processes in biological molecules (239 views)
Santoro F, Barone V, Improta R, Lami A, Olivucci M
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670.
Impact Factor: 0
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* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (207 views)
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
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* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (279 views)
Santoro F, Barone V, Gustavsson T, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
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* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (263 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
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* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (306 views)
Improta R, Barone V, Scalmani G, Frisch MJ
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
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* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (334 views)
Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Impact Factor: 3.247
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* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (319 views)
Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
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* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (301 views)
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
Impact Factor: 4.115
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* Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKα calculations and molecular dynamics simulations (517 views)
Langella E, Improta R, Crescenzi O, Barone V
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.
Impact Factor: 3.73
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* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (236 views)
Barone V, Newton MD, Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
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* A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (324 views)
Improta R, Barone V, Newton MD
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.
Impact Factor: 3.449
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* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (395 views)
Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
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* A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution (214 views)
Gustavsson T, Lazzarotto E, Markovitsi D, Banyasz AA, Improta R, Scalmani G
Femtochemistry Vii Elsevier (ISSN: 9780-4445), 2006; N/D: 254-257.
Impact Factor: 0
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* A Generalized Polarizable Continuum Model For The Study Of Heterogeneous Dielectric Environments (272 views)
Iozzi MF, Cossi M, Improta R, Rega N, Barone V
Journal Of Chemical Physics, 2006; 124: 1-9.
Impact Factor: 2.028
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* A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (277 views)
Improta R, Barone V, Scalmani G, Frisch MJ
J Chem Phys (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
Impact Factor: 3.093
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* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (544 views)
Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.
Impact Factor: 4.033
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* A Contribution To The Solvation Free Energy In Isotropic And Anisotropic Polarizable Continuum Model (211 views)
Benzi C, Cossi M, Improta R, Barone V
Journal Of Computational Chemistry, 2005; 26: 1096-1105.
Impact Factor: 0.888
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* Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues (348 views)
Langella E, Improta R, Barone V
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Dec; 87(6): 3623-3632.
Impact Factor: 4.585
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* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (354 views)
Improta R, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
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* Benzophenone photophore flexibility and proximity: Molecular and crystal-state structure of a Bpa-containing trichogin dodecapeptide analogue (371 views)
Saviano M, Improta R, Benedetti E, Carrozzini B, Cascarano GL, Didierjean C, Toniolo C, Crisma M
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2004 Apr 2; 5(4): 541-544.
Impact Factor: 3.474
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* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (275 views)
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 (381 views)
Improta R, Barone V
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
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* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (259 views)
Barone V, Improta R, Rega N
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.
Impact Factor: 2.209
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* Electron transfer to and conformational preferences of Aib oligo-peptides (344 views)
Barone V, Formaggio F, Improta R, Polo F, Maran F
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
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* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (399 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
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* Time dependent DFT investigation on the two lowest 1B u states of the trans isomer of stilbene and stiff-stilbenes (325 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
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* An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius (310 views)
Bartolucci S, De Simone G, Galdiero S, Improta R, Menchise V, Pedone C, Pedone E, Saviano M
J Bacteriol Journal Of Bacteriology (ISSN: 0021-9193, 1098-5530), 2003 Jul; 185(14): 4285-4289.
Impact Factor: 4.175
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* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (257 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
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* Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution (220 views)
D'Amore M, Improta R, Barone V
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2003; 107(32): 6264-6269.
Impact Factor: 2.792
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* Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (405 views)
Langella E, Improta R, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.
Impact Factor: 6.201
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* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (329 views)
Improta R, Mele F, Crescenzi O, Benzi C, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
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* Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (282 views)
Langella E, Rega N, Improta R, Crescenzi O, Barone V
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Apr 30; 23(6): 650-661.
Impact Factor: 2.931
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* Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution (285 views)
Benzi C, Improta R, Scalmani G, Barone V
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Feb; 23(3): 341-350.
Impact Factor: 2.931
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* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (232 views)
Improta R, Kudin KN, Scuseria GE, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (259 views)
Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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