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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), 2006
8082006
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 …
F Santoro, A Lami, R Improta, J Bloino, V Barone
The Journal of chemical physics 128 (22), 2008
6122008
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), 2007
5862007
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), 2007
4962007
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
4662016
Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives
T Gustavsson, A Bányász, E Lazzarotto, D Markovitsi, G Scalmani, ...
Journal of the American Chemical Society 128 (2), 607-619, 2006
4402006
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
3802004
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), 2007
3682007
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
2182013
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
2152004
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
2102010
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
2072003
Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153
R Improta, V Barone, F Santoro
ANGEWANDTE CHEMIE. INTERNATIONAL EDITION 46, 405-408, 2007
1982007
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
1952008
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
1782001
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
1742006
Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: joint experimental and theoretical study
A Banyasz, T Douki, R Improta, T Gustavsson, D Onidas, I Vayá, M Perron, ...
Journal of the American Chemical Society 134 (36), 14834-14845, 2012
1652012
UV-induced proton transfer between DNA strands
Y Zhang, K de La Harpe, AA Beckstead, R Improta, B Kohler
Journal of the American Chemical Society 137 (22), 7059-7062, 2015
1552015
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
1512001
Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations
V Karunakaran, K Kleinermanns, R Improta, SA Kovalenko
Journal of the American Chemical Society 131 (16), 5839-5850, 2009
1392009
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