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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), 054103, 2006
6392006
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
4682007
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
4122007
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
4062008
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
3872006
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
3362004
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
3072007
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
2902016
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
1952003
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
1942004
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
1792007
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
1722010
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
1682001
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
1622008
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
1622006
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
1542013
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
1482001
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
1342007
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 Vaya, M Perron, ...
Journal of the American Chemical Society 134 (36), 14834-14845, 2012
1282012
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
F Santoro, V Barone, R Improta
Journal of the American Chemical Society 131 (42), 15232-15245, 2009
1162009
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