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List of works by Roberto Improta

A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile

scientific article published on 01 August 2013

A multi-scale time-resolved study of photoactivated dynamics in 5-benzyl uracil, a model for DNA/protein interactions

scientific article published on 01 December 2019

A polarizable continuum approach for the study of heterogeneous dielectric environments

scientific article published in May 2006

Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static Approaches

scientific article published on 10 March 2015

Absorption of Low-Energy UV Radiation by Human Telomere G-Quadruplexes Generates Long-Lived Guanine Radical Cations

scientific article published on 24 July 2017

Adenine radicals generated in alternating AT duplexes by direct absorption of low-energy UV radiation

scientific article published on 26 January 2018

Barrierless photoisomerisation of the "simplest cyanine": joining computational and femtosecond optical spectroscopies to trace the full reaction path

scientific article published in October 2012

Bond distances in polypeptide backbones depend on the local conformation

scientific article published on 14 May 2015

Building cavities in a fluid of spherical or rod-like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model

article

Comprehensive Study of Guanine Excited State Relaxation and Photoreactivity in G-quadruplexes

scientific article published on 24 October 2019

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

scientific article published on 30 August 2011

Correction to "Potassium Ions Enhance Guanine Radical Generation upon Absorption of Low-Energy Photons by G-Quadruplexes and Modify Their Reactivity"

scientific article published on 24 March 2020

Deciphering the pH-dependence of ground- and excited-state equilibria of thienoguanine

scientific article published on 25 March 2020

Effect of C5-Methylation of Cytosine on the Photoreactivity of DNA: A Joint Experimental and Computational Study of TCG Trinucleotides

article published in 2014

Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide

scientific article

Electronic Excited States Responsible for Dimer Formation upon UV Absorption Directly by Thymine Strands: Joint Experimental and Theoretical Study

scientific article published on 31 August 2012

Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-Cytosine pair in solution

scientific article published on 18 November 2011

Excited states behavior of nucleobases in solution: insights from computational studies

scientific article published on January 2015

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

scientific article published on 06 February 2021

Excited-State Dynamics of DNA Duplexes with Different H-Bonding Motifs

scientific article published on 25 February 2016

Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine

scientific article published on 07 May 2019

Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases

scientific article published on 30 December 2020

Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine–Cytosine Pair

scientific article published on 16 July 2021

High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA.

scientific article published in March 2016

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

scientific article published on 7 March 2013

Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides

scientific article published on 19 October 2011

Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: an ab initio molecular dynamics study.

scientific article

Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ππ*/nπ* Decay of Thymine in Water as a Test Case

scientific article published on 5 December 2017

Mode-specific vibrational relaxation of photoexcited guanosine 5′-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study

article

Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: a joint theoretical and experimental study.

scientific article published on 18 January 2013

Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex

scientific article published on 15 August 2017

Nonadiabatic Vibrational Resonance Raman Spectra from Quantum Dynamics Propagations with LVC Models. Application to Thymine

scientific article published in 2022

Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides.

scientific article published in August 2017

Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution.

scientific article published on 26 July 2017

Peptide bond distortions from planarity: new insights from quantum mechanical calculations and peptide/protein crystal structures

scientific article published on 16 September 2011

Photoactivated proton coupled electron transfer in DNA: insights from quantum mechanical calculations

scientific article published on 25 January 2018

Photoinduced Electron Transfer in DNA: Charge Shift Dynamics Between 8-Oxo-Guanine Anion and Adenine

scientific article

Photoinduced long-lived charge transfer excited states in AT-DNA strands

Photophysics and photochemistry of thymine deoxy-dinucleotide in water: a PCM/TD-DFT quantum mechanical study

scientific article published on 30 November 2012

Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy.

scientific article published on 17 May 2017

Potassium Ions Enhance Guanine Radical Generation upon Absorption of Low-Energy Photons by G-Quadruplexes and Modify Their Reactivity

scientific article published on 04 February 2020

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

scientific article published on March 2016

Quantum dynamics of the ππ*/nπ* decay of the epigenetic nucleobase 1,5-dimethyl-cytosine in the gas phase

scientific article published on 14 November 2020

Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex

scientific article published on 14 May 2014

Quantum-Classical Calculation of the Absorption and Emission Spectral Shapes of Oligothiophenes at Low and Room Temperature by First-Principle Calculations

scientific article published on 08 August 2014

Quantum-classical effective-modes dynamics of the pipi* --> npi* decay in 9H-adenine. A quadratic vibronic coupling model.

scientific article published in January 2013

Radicals Generated in Tetramolecular Guanine Quadruplexes by Photoionization: Spectral and Dynamical Features

scientific article published on 31 May 2019

Radicals generated in alternating guanine-cytosine duplexes by direct absorption of low-energy UV radiation

scientific article published on 01 August 2018

Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra

article

Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides.

scientific article published on 27 March 2017

Sequence dependence on DNA photochemistry: a computational study of photodimerization pathways in TpdC and dCpT dinucleotides

scientific article published on 01 May 2018

Solvent effects on electron-driven proton-transfer processes: adenine–thymine base pairs

scientific article published on 07 March 2012

Specific Recognition of G-Quadruplexes Over Duplex-DNA by a Macromolecular NIR Two-Photon Fluorescent Probe.

scientific article published on 17 November 2017

Stabilization of Mixed Frenkel-Charge Transfer Excitons Extended Across Both Strands of Guanine–Cytosine DNA Duplexes

scientific article published on 03 June 2015

Studying the excited electronic states of guanine rich DNA quadruplexes by quantum mechanical methods: main achievements and perspectives

scientific article published on 07 April 2020

TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids.

scientific article published on 20 February 2015

The Interplay between ππ*/nπ* Excited States in Gas-Phase Thymine: A Quantum Dynamical Study

scientific article published on 03 May 2011

The determinants of bond angle variability in protein/peptide backbones: A comprehensive statistical/quantum mechanics analysis.

scientific article

Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes

scientific article published on 13 September 2018

UV-Induced Proton Transfer between DNA Strands.

scientific article published in June 2015

UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level.

scientific article published on 20 February 2018

UV-light-induced hydrogen transfer in guanosine-guanosine aggregates.

scientific article published on 4 March 2013

Ultrafast Excited-State Deactivation of 8-Hydroxy-2'-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations

scientific article published on 18 March 2015

Unveiling Excited-State Chirality of Binaphthols by Femtosecond Circular Dichroism and Quantum Chemical Calculations

scientific article published on 09 July 2019

Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations

article

Vibrations of the guanine-cytosine pair in chloroform: an anharmonic computational study

scientific article published on 01 March 2020

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