Roberto Improta

Overview

Best Publications

• A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.

  Roberto Improta;Vincenzo Barone;Giovanni Scalmani;Michael J. Frisch

  887
  Citations

• 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

  Fabrizio Santoro;Alessandro Lami;Roberto Improta;Julien Bloino

  656
  Citations

• Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution.

  Fabrizio Santoro;Roberto Improta;Alessandro Lami;Julien Bloino

  594
  Citations

• Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach

  Roberto Improta;Giovanni Scalmani;Michael J. Frisch;Vincenzo Barone

  549
  Citations

• Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases

  Roberto Improta;Fabrizio Santoro;Lluís Blancafort

  511
  Citations

• Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives

  Thomas Gustavsson;Akos Bányász;Elodie Lazzarotto;Dimitra Markovitsi

  454
  Citations

• Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

  Fabrizio Santoro;Alessandro Lami;Roberto Improta;Vincenzo Barone

  388
  Citations

• Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals.

  Roberto Improta;Vincenzo Barone

  364
  Citations

• Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation.

  Francisco J. Avila Ferrer;Javier Cerezo;Emiliano Stendardo;Roberto Improta

  248
  Citations

• Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: a TD-DFT quantum mechanical study.

  Roberto Improta;Vincenzo Barone

  215
  Citations

• DNA/RNA: Building Blocks of Life Under UV Irradiation

  Thomas Gustavsson;Roberto Improta;Dimitra Markovitsi

  211
  Citations

• Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model

  Gloria A.A. Saracino;Roberto Improta;Vincenzo Barone

  208
  Citations

• Ab initio calculations of absorption spectra of large molecules in solution: coumarin C153.

  Roberto Improta;Vincenzo Barone;Fabrizio Santoro

  198
  Citations

• Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution

  Vincenzo Barone;Roberto Improta;Nadia Rega

  192
  Citations

• Understanding the Role of Stereoelectronic Effects in Determining Collagen Stability. 1. A Quantum Mechanical Study of Proline, Hydroxyproline, and Fluoroproline Dipeptide Analogues in Aqueous Solution

  Roberto Improta;Caterina Benzi;Vincenzo Barone

  190
  Citations

• Structure and Conformational Behavior of Biopolymers by Density Functional Calculations Employing Periodic Boundary Conditions. I. The Case of Polyglycine, Polyalanine, and Poly-α-aminoisobutyric Acid in Vacuo

  Roberto Improta;Vincenzo Barone;and Konstantin N. Kudin;Gustavo E. Scuseria

  184
  Citations

• Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water.

  Fabrizio Santoro;Vincenzo Barone;Thomas Gustavsson;Roberto Improta

  179
  Citations

• Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: joint experimental and theoretical study.

  Akos Banyasz;Thierry Douki;Roberto Improta;Thomas Gustavsson

  172
  Citations

• UV-Induced Proton Transfer between DNA Strands

  Yuyuan Zhang;Kimberly de La Harpe;Ashley A. Beckstead;Roberto Improta

  165
  Citations

• Photoinduced Dynamics of Guanosine Monophosphate in Water from Broad-Band Transient Absorption Spectroscopy and Quantum-Chemical Calculations

  Venugopal Karunakaran;K. Kleinermanns;R. Improta;S. A. Kovalenko

  145
  Citations

• Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations

  F. Santoro;Vincenzo Barone;R. Improta

  144
  Citations