irene conti

About

Irene Conti Senior assistant professor (fixed-term) Department of Industrial Chemistry "Toso Montanari", Università di Bologna, Academic discipline: CHIM/02 Physical Chemistry RESEARCH INTERESTS: Theoretical study of ultra-fast (< 10-12 s) photoinduced processes in order to decipher their decay paths, which are often difficult to interpret experimentally. The fields of interest range from the simplest organic molecules in vacuum, whose relaxation processes on excited states can be extremely complex, to electronically interacting multi-chromophoric systems. Consequently, the range of computational methods used is extremely broad and adaptable. It must be able to range from (i) pure high-level multiconfigurational QM methods (e.g. CASPT2) for simple systems, to (ii) single-reference methods (DFT/TDDFT) capable of including multi-chromophoric aggregates, up to (iii) hybrid QM/MM methods in which, in addition to electronic interactions between photoactive units, it is necessary to introduce the effect of the environment in order to reproduce biological and technological processes on much larger and heterogeneous spatial scales (e.g., photolytic processes in DNA/proteins or models of photoactive functional materials, such as photo-operable molecular machines). Main research topics: • Use of ab-initio methods for the simulation of time-resolved spectroscopies (IR - visible - UV - deep UV - X-rays), which allow to predict photophysical and photochemical processes, experimentally difficult to interpret, by associating their signals with specific photophysical events. • Photophysics and photochemistry of DNA and RNA (from nucleobases to double chains), with particular interest in photodamage, which leads to important pathogenic processes. • DNA/RNA derivatives, i.e. thiobases, in which an exocyclic carbonyl oxygen is replaced by a sulphur atom, which are fundamental for their wide range of potential applications in medicine, structural biology, development of organic light-emitting diodes (OLEDs) and other emerging technologies. • Azobenzene-based photoswitches, of great interest for developments in the field of photoresponsive materials. • Design of newly developed light-activated molecular machines for the development of photoactive functional materials. • Photoinduced processes in biological photoreceptors and photoactive biomolecules, such as retinal proteins. • Thermochemiluminescence, i.e. the emission of light induced by the thermal decomposition of a molecule, for the development of analytical techniques that do not require the addition of reagents. Details in the personal Website: https://www.unibo.it/sitoweb/irene.conti/en

Work

University of Bologna

Italy

Publications

Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications

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Molecular Systems Design &amp; Engineering

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journal-article

Reconciling TD-DFT and CASPT2 electronic structure methods for describing the photophysics of DNA

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Photochemistry and Photobiology

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Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level

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Journal of Chemical Physics

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Ultrafast photochemistry and electron-diffraction spectra in n→(3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level.

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arXiv

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other

Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications

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Molecular Systems Design and Engineering

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Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties

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Journal of the American Chemical Society

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Engineering Azobenzene Derivatives to Control the Photoisomerization Process

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Journal of Physical Chemistry A

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Hybrid QM/MM Approach for the Calculation of Excited States in Complex Environments

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Comprehensive Computational Chemistry, First Edition: Volume 1-4

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book-chapter

Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy

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Molecules

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journal-article

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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Journal of Chemical Theory and Computation

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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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ChemRxiv

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other

The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter

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Nature Communications

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The “Carbonyl-Lock” Mechanism Underlying Non-Aromatic Fluorescence in Biological Matter

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ChemRxiv

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other

Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases

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Physical Chemistry Chemical Physics

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Environment-Driven Coherent Population Transfer Governs the Ultrafast Photophysics of Tryptophan

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Journal of the American Chemical Society

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Modelling quenching mechanisms of disordered molecular systems in the presence of molecular aggregates

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Physical Chemistry Chemical Physics

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Conical Intersection Passages of Molecules Probed by X-ray Diffraction and Stimulated Raman Spectroscopy

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Journal of Physical Chemistry Letters

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Excited State Decay Pathways of Epigenetic DNA Nucleosides Tracked with Sub-20-fs UV Pulses

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2021 Conference on Lasers and Electro-Optics Europe and European Quantum Electronics Conference, CLEO/Europe-EQEC 2021

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conference-paper

Excited state decay pathways of epigenetic DNA nucleosides tracked with sub-20-fs UV pulses

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Optics InfoBase Conference Papers

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conference-paper

Photo-Active Biological Molecular Materials: From Photoinduced Dynamics to Transient Electronic Spectroscopies

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Challenges and Advances in Computational Chemistry and Physics

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book-chapter

Tailored Coumarin Dyes for Photoredox Catalysis: Calculation, Synthesis, and Electronic Properties

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ChemCatChem

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journal-article

Tracking Conical Intersection Dynamics of Tryptophan with Sub-20-fs UV Pulses

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2021 Conference on Lasers and Electro-Optics Europe and European Quantum Electronics Conference, CLEO/Europe-EQEC 2021

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conference-paper

Tracking conical intersection dynamics of tryptophan with sub-20-fs UV pulses

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Optics InfoBase Conference Papers

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conference-paper

Tracking excited state decay mechanisms of pyrimidine nucleosides in real time

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Nature Communications

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Unified Description of Ultrafast Excited State Decay Processes in Epigenetic Deoxycytidine Derivatives

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Journal of Physical Chemistry Letters

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Spectral Tuning and Photoisomerization Efficiency in Push-Pull Azobenzenes: Designing Principles

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Journal of Physical Chemistry A

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A Unified Experimental/Theoretical Description of the Ultrafast Photophysics of Single and Double Thionated Uracils

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Chemistry - A European Journal

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Modern quantum chemistry with [open]molcas

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Journal of Chemical Physics

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Photoinduced Forward and Backward Pedalo-Type Motion of a Molecular Switch

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Journal of Physical Chemistry Letters

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journal-article

Primary photoinduced processes in tryptophan tracked with sub-20-fs uv pulses

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Optics InfoBase Conference Papers

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conference-paper

Tailoring Spectral and Photochemical Properties of Bioinspired Retinal Mimics by in Silico Engineering

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Angewandte Chemie - International Edition

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journal-article

Tracking excited state decay mechanisms of pyrimidine nucleosides in real time

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Research Square

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other

Ultrafast spectroscopy of photoactive molecular systems from first principles: Where we stand today and where we are going

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Journal of the American Chemical Society

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journal-article

Conical intersection dynamics of pyrimidine nucleosides tracked with sub-20-fs UV pulses

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Optics InfoBase Conference Papers

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conference-paper

Conical intersection dynamics of pyrimidine nucleosides tracked with sub-20-fs UV pulses

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2019 Conference on Lasers and Electro-Optics Europe and European Quantum Electronics Conference, CLEO/Europe-EQEC 2019

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conference-paper

Intersystem crossing in thiobases proceeds by a dark intermediate state

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Optics InfoBase Conference Papers

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conference-paper

Intersystem crossing in thiobases proceeds by a dark intermediate state

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2019 Conference on Lasers and Electro-Optics Europe and European Quantum Electronics Conference, CLEO/Europe-EQEC 2019

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conference-paper

Sub-20 fs UV spectroscopy to track primary photoinduced processes in Thiobases

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2019 SBFoton International Optics and Photonics Conference, SBFoton IOPC 2019

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conference-paper

Evolution of the Excitonic State of DNA Stacked Thymines: Intrabase ππ∗ → S<sub>0</sub> Decay Paths Account for Ultrafast (Subpicosecond) and Longer (&gt;100 ps) Deactivations

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Journal of Physical Chemistry Letters

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journal-article

Linear absorption spectra of solvated thiouracils resolved at the hybrid RASPT2/MM level

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Chemical Physics

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Observation of the Sub-100 Femtosecond Population of a Dark State in a Thiobase Mediating Intersystem Crossing

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Journal of the American Chemical Society

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Photoinduced formation mechanism of the thymine-thymine (6-4) adduct in DNA; A QM(CASPT2//CASSCF):MM(AMBER) study

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Faraday Discussions

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journal-article

UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans -Azobenzene

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Journal of Physical Chemistry Letters

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journal-article

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

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Chemistry - A European Journal

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journal-article

Tracking azobenzene photoisomerization with sub-20-fs UV pulses

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Optics InfoBase Conference Papers

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conference-paper

Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate

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Frontiers in Chemistry

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Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: From the bright to the excimer state and back

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Physical Chemistry Chemical Physics

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Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: First principles simulations

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Faraday Discussions

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Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level

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Physical Chemistry Chemical Physics

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journal-article

Deciphering low energy deactivation channels in adenine

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Journal of the American Chemical Society

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Revealing excited state interactions by quantum-chemical modeling of vibronic activities: The R2PI spectrum of adenine

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Journal of Physical Chemistry A

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The different photoisomerization efficiency of azobenzene in the lowest nπ* and ππ* singlets: The role of a phantom state

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Journal of the American Chemical Society

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An ab initio study of decay mechanism of adenine: The facile path of the amino NH bond cleavage

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AIP Conference Proceedings

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conference-paper

Azobenzene CIS-Trans photoisomerization mechanism: Characterization of the decay ways from the lowest ππ<sup>*</sup> absorbing singlet state

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AIP Conference Proceedings

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conference-paper

Cyclohexenylphenyldiazene: A simple surrogate of the azobenzene photochromic unit

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Journal of the American Chemical Society

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Light driven molecular switches: Exploring and tuning their photophysical and photochemical properties

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Theoretical Chemistry Accounts

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Substituent-controlled photoisomerization in retinal chromophore models: Fluorinated and methoxy-substituted protonated Schiff bases

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Journal of Photochemistry and Photobiology A: Chemistry

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Substituent controlled spectroscopy and excited state topography of retinal chromophore models: Fluorinated and methoxy-substituted protonated Schiff bases

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Molecular Physics

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