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

Molecular Systems Design & Engineering

journal-article

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

Photochemistry and Photobiology

journal-article

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

Journal of Chemical Physics

journal-article

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

arXiv

other

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

Molecular Systems Design and Engineering

journal-article

Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties

Journal of the American Chemical Society

journal-article

Engineering Azobenzene Derivatives to Control the Photoisomerization Process

Journal of Physical Chemistry A

journal-article

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

Comprehensive Computational Chemistry, First Edition: Volume 1-4

book-chapter

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

Molecules

journal-article

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

Journal of Chemical Theory and Computation

journal-article

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

ChemRxiv

other

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

Nature Communications

journal-article

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

ChemRxiv

other

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

Physical Chemistry Chemical Physics

journal-article

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

Journal of the American Chemical Society

journal-article

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

Physical Chemistry Chemical Physics

journal-article

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

Journal of Physical Chemistry Letters

journal-article

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

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

conference-paper

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

Optics InfoBase Conference Papers

conference-paper

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

Challenges and Advances in Computational Chemistry and Physics

book-chapter

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

ChemCatChem

journal-article

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

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

conference-paper

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

Optics InfoBase Conference Papers

conference-paper

Tracking excited state decay mechanisms of pyrimidine nucleosides in real time

Nature Communications

journal-article

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

Journal of Physical Chemistry Letters

journal-article

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

Journal of Physical Chemistry A

journal-article

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

Chemistry - A European Journal

journal-article

Modern quantum chemistry with [open]molcas

Journal of Chemical Physics

journal-article

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

Journal of Physical Chemistry Letters

journal-article

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

Optics InfoBase Conference Papers

conference-paper

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

Angewandte Chemie - International Edition

journal-article

Tracking excited state decay mechanisms of pyrimidine nucleosides in real time

Research Square

other

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

Journal of the American Chemical Society

journal-article

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

Optics InfoBase Conference Papers

conference-paper

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

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

conference-paper

Intersystem crossing in thiobases proceeds by a dark intermediate state

Optics InfoBase Conference Papers

conference-paper

Intersystem crossing in thiobases proceeds by a dark intermediate state

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

conference-paper

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

2019 SBFoton International Optics and Photonics Conference, SBFoton IOPC 2019

conference-paper

Evolution of the Excitonic State of DNA Stacked Thymines: Intrabase ππ∗ → S0 Decay Paths Account for Ultrafast (Subpicosecond) and Longer (>100 ps) Deactivations

Journal of Physical Chemistry Letters

journal-article

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

Chemical Physics

journal-article

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

Journal of the American Chemical Society

journal-article

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

Faraday Discussions

journal-article

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

Journal of Physical Chemistry Letters

journal-article

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

Chemistry - A European Journal

journal-article

Tracking azobenzene photoisomerization with sub-20-fs UV pulses

Optics InfoBase Conference Papers

conference-paper

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

Frontiers in Chemistry

journal-article

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

Physical Chemistry Chemical Physics

journal-article

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

Faraday Discussions

journal-article

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

Physical Chemistry Chemical Physics

journal-article

Deciphering low energy deactivation channels in adenine

Journal of the American Chemical Society

journal-article

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

Journal of Physical Chemistry A

journal-article

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

Journal of the American Chemical Society

journal-article

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

AIP Conference Proceedings

conference-paper

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

AIP Conference Proceedings

conference-paper

Cyclohexenylphenyldiazene: A simple surrogate of the azobenzene photochromic unit

Journal of the American Chemical Society

journal-article

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

Theoretical Chemistry Accounts

journal-article

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

Journal of Photochemistry and Photobiology A: Chemistry

journal-article

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

Molecular Physics

journal-article

irene conti