roberto improta
roberto improta
IBB-CNR
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TitleCited byYear
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
R Improta, V Barone, G Scalmani, MJ Frisch
The Journal of chemical physics 125 (5), 054103, 2006
5492006
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
F Santoro, R Improta, A Lami, J Bloino, V Barone
The Journal of chemical physics 126 (8), 084509, 2007
4112007
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
R Improta, G Scalmani, MJ Frisch, V Barone
The Journal of chemical physics 127 (7), 074504, 2007
3462007
Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives
T Gustavsson, Á Bányász, E Lazzarotto, D Markovitsi, G Scalmani, ...
Journal of the American Chemical Society 128 (2), 607-619, 2006
3462006
Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The band of …
F Santoro, A Lami, R Improta, J Bloino, V Barone
The Journal of chemical physics 128 (22), 224311, 2008
3352008
Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals
R Improta, V Barone
Chemical reviews 104 (3), 1231-1254, 2004
3202004
Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
F Santoro, A Lami, R Improta, V Barone
The Journal of chemical physics 126 (18), 184102, 2007
2682007
Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases
R Improta, F Santoro, L Blancafort
Chemical reviews 116 (6), 3540-3593, 2016
1922016
Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study
R Improta, V Barone
Journal of the American Chemical Society 126 (44), 14320-14321, 2004
1782004
Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model
GAA Saracino, R Improta, V Barone
Chemical physics letters 373 (3-4), 411-415, 2003
1772003
Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153
R Improta, V Barone, F Santoro
Angewandte Chemie International Edition 46 (3), 405-408, 2007
1662007
Understanding the role of stereoelectronic effects in determining collagen stability. 1. A quantum mechanical study of proline, hydroxyproline, and fluoroproline dipeptide …
R Improta, C Benzi, V Barone
Journal of the American Chemical Society 123 (50), 12568-12577, 2001
1572001
Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution
V Barone, R Improta, N Rega
Accounts of chemical research 41 (5), 605-616, 2008
1522008
DNA/RNA: building blocks of life under UV irradiation
T Gustavsson, R Improta, D Markovitsi
The Journal of Physical Chemistry Letters 1 (13), 2025-2030, 2010
1472010
Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: a computational study of 5-fluorouracil and uracil in acetonitrile and water
F Santoro, V Barone, T Gustavsson, R Improta
Journal of the American Chemical Society 128 (50), 16312-16322, 2006
1462006
Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and …
R Improta, V Barone, KN Kudin, GE Scuseria
Journal of the American Chemical Society 123 (14), 3311-3322, 2001
1432001
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations
F Santoro, V Barone, R Improta
Proceedings of the National Academy of Sciences 104 (24), 9931-9936, 2007
1272007
Insights for an accurate comparison of computational data to experimental absorption and emission spectra: beyond the vertical transition approximation
FJ Avila Ferrer, J Cerezo, E Stendardo, R Improta, F Santoro
Journal of chemical theory and computation 9 (4), 2072-2082, 2013
1262013
Excited States Decay of the A− T DNA: A PCM/TD-DFT Study in Aqueous Solution of the (9-Methyl-adenine) 2ˇ(1-methyl-thymine) 2 Stacked Tetramer
F Santoro, V Barone, R Improta
Journal of the American Chemical Society 131 (42), 15232-15245, 2009
1072009
Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: effect of protonation of histidine residues
E Langella, R Improta, V Barone
Biophysical journal 87 (6), 3623-3632, 2004
1042004
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