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List of works by Marco Garavelli

A Quantum Chemical Interpretation of Two-Dimensional Electronic Spectroscopy of Light-Harvesting Complexes

scientific article published on 17 May 2017

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

scientific article published on 10 December 2019

A multi-addressable switch based on the dimethyldihydropyrene photochrome with remarkable proton-triggered photo-opening efficiency

scientific article published on 30 October 2014

A novel spectroscopic window on conical intersections in biomolecules

scientific article published on 19 October 2020

A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene

scientific article

Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach

Aborted double bicycle-pedal isomerization with hydrogen bond breaking is the primary event of bacteriorhodopsin proton pumping

scientific article

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

scientific article published in May 2010

Analysis of the vibronic structure of the trans-stilbene fluorescence and excitation spectra: the S0 and S1 PES along the Ce[double bond, length as m-dash]Ce and Ce-Cph torsions

scientific article published on 7 September 2017

Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles

Boron-Doped Polycyclic Aromatic Hydrocarbons: A Molecular Set Revealing the Interplay between Topology and Singlet Fission Propensity

scientific article published on 06 February 2020

Can simple enones be useful partners for the catalytic stereoselective alkylation of indoles?

scientific article published in October 2004

Complete-active-space self-consistent-field/Amber parameterization of the Lys296?retinal?Glu113 rhodopsin chromophore-counterion system

Computational DFT investigation of vicinal amide group anchimeric assistance in ether cleavage

scientific article published on 21 February 2008

Computational clues for a new mechanism in the glycosylase activity of the human DNA repair protein hOGG1. A generalized paradigm for purine-repairing systems?

Conical intersection dynamics of the primary photoisomerization event in vision

scientific article published on September 2010

Converging many-body correlation energies by means of sequence extrapolation.

scientific article published in January 2018

Counterion controlled photoisomerization of retinal chromophore models: a computational investigation

scientific article published in December 2004

Coupled Electronic and Nuclear Motions during Azobenzene Photoisomerization Monitored by Ultrafast Electron Diffraction

scientific article published on 24 January 2022

Cyclohexenylphenyldiazene: a simple surrogate of the azobenzene photochromic unit

article by Irene Conti et al published 21 March 2007 in Journal of the American Chemical Society

Cyclooctatetraene computational photo- and thermal chemistry: a reactivity model for conjugated hydrocarbons

scientific article published in November 2002

DFT Study of the Reactions between Singlet-Oxygen and a Carotenoid Model

scientific article published in 1998

Deciphering intrinsic deactivation/isomerization routes in a phytochrome chromophore model

article

Deciphering low energy deactivation channels in adenine

scientific article published in November 2009

Development and conformational analysis of a pseudoproline-containing turn mimic

scientific article

Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian

scientific article

Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties

scientific article published on 7 June 2023

Electrostatic control of the photoisomerization efficiency and optical properties in visual pigments: on the role of counterion quenching

scientific article published in April 2009

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

scientific article

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

scientific article published on March 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 singlet manifold and oscillatory features of a nonatetraeniminium retinal chromophore model

scientific article published in October 2003

Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections

scientific article published on 01 December 2019

Fine Tuning of Retinal Photoinduced Decay in Solution

scientific article published on 30 August 2017

First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

scientific article published on 30 June 2020

Geometry optimisation on a hypersphere. Application to finding reaction paths from a conical intersection

In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye

scientific article published on 22 October 2021

Initial Excited-State Relaxation of the Isolated 11-cis Protonated Schiff Base of Retinal: Evidence for in-Plane Motion from ab Initio Quantum Chemical Simulation of the Resonance Raman Spectrum

scientific article published in 1999

Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection

scientific article published on 01 April 2001

Iridium cyclometalated complexes with axial symmetry: time-dependent density functional theory investigation of trans-bis-cyclometalated complexes containing the tridentate ligand 2,6-diphenylpyridine

scientific article published in March 2005

Microjoule-level, tunable sub-10 fs UV pulses by broadband sum-frequency generation

scientific article published in July 2014

Modeling multidimensional spectral lineshapes from first principles: application to water-solvated adenine

scientific article published on 01 December 2019

Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy

scientific article published on June 2015

Modeling the photophysics and photochromic potential of 1,2-dihydronaphthalene (DHN): a combined CASPT2//CASSCF-topological and MMVB-dynamical investigation

scientific article

Modelling retinal chromophores photoisomerization: from minimal models in vacuo to ultimate bidimensional spectroscopy in rhodopsins

scientific article published on 02 April 2014

Modelling time-resolved two-dimensional electronic spectroscopy of the primary photoisomerization event in rhodopsin

scientific article

Modelling vibrational coherence in the primary rhodopsin photoproduct.

scientific article published in December 2012

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems

scientific article published in August 2015

Multidimensional Potential Energy Surfaces Resolved at the RASPT2 Level for Accurate Photoinduced Isomerization Dynamics of Azobenzene

scientific article published on 05 November 2019

Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate.

scientific article published on 26 April 2016

Multistate photo-induced relaxation and photoisomerization ability of fumaramide threads: a computational and experimental study

scientific article

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

scientific article published on 31 October 2018

On the mechanism of the cis-trans isomerization in the lowest electronic states of azobenzene: S0, S1, and T1.

scientific article published in March 2004

Photochemistry of Highly Alkylated Dienes: Computational Evidence for a Concerted Formation of Bicyclobutane

scientific article published in 1999

Photoinduced Formation Mechanism of the Thymine–Thymine (6–4) Adduct ⬇️

scientific article published on February 11, 2013

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

scientific article published on 23 January 2018

Photoisomerization mechanism of 11-cis-locked artificial retinal chromophores: acceleration and primary photoproduct assignment

scientific article

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

Probing and modeling the absorption of retinal protein chromophores in vacuo.

scientific article published in March 2010

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

scientific article published in January 2015

Product formation in rhodopsin by fast hydrogen motions

scientific article published on 18 January 2011

Pseudopeptide foldamers: the homo-oligomers of pyroglutamic acid

scientific article published in June 2002

Pyrene, a Test Case for Deep-Ultraviolet Molecular Photophysics

scientific article published on 11 June 2019

QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach

scientific article published on 11 June 2021

Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems

scientific article published on 05 July 2019

Reaction path analysis of the "tunable" photoisomerization selectivity of free and locked retinal chromophores

scientific article

Relationship between Excited State Lifetime and Isomerization Quantum Yield in Animal Rhodopsins: Beyond the One-Dimensional Landau-Zener Model

scientific article published on 06 June 2018

Relaxation Paths and Dynamics of Photoexcited Polyene Chains: Evidence for Creation and Annihilation of Neutral Soliton Pairs

scientific article published in 2000

Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides.

scientific article published on 27 March 2017

Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level.

scientific article

Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy.

scientific article published on 3 April 2018

Sampling excited state dynamics: influence of HOOP mode excitations in a retinal model

scientific article published in November 2012

Semiclassical Path Integral Calculation of Nonlinear Optical Spectroscopy

scientific article published on 15 December 2017

Significance of a zwitterionic state for fulgide photochromism: implications for the design of mimics

scientific article published on 16 March 2010

Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes

scientific article published on 24 January 2022

Solvent effects on the vibrational activity and photodynamics of the green fluorescent protein chromophore: a quantum-chemical study

scientific article

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

scientific article published on 10 November 2020

Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car-Parrinello and TDDFT/CASPT2 Calculations

scientific article published on November 2010

Structure of the intersection space associated with ZIE photoisomerization of retinal in rhodopsin proteins

scientific article published in January 2004

Structure, spectroscopy, and spectral tuning of the gas-phase retinal chromophore: the beta-ionone "handle" and alkyl group effect.

scientific article published in July 2005

Ternary Complex Formation and Photoactivation of a Photoenzyme Results in Altered Protein Dynamics

scientific article published on 19 August 2019

Tetrapeptide unfolding dynamics followed by core-level spectroscopy: a first-principles approach

scientific article published in May 2015

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

The Role of the Intersection Space in the Photochemistry of Tricyclo[3.3.0.02,6]octa-3,7-diene

scientific article published on 28 March 2007

The Structure of the Nonadiabatic PhotochemicalTrans→CisIsomerization Channel inAll-TransOctatetraene

scientific article published in 1996

The catalytic activity of proline racemase: a quantum mechanical/molecular mechanical study

scientific article

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

scientific article published on 13 March 2008

The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone.

scientific article published on 31 January 2018

The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations

The retinal chromophore/chloride ion pair: structure of the photoisomerization path and interplay of charge transfer and covalent states.

scientific article

Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols

scientific article published on 30 July 2018

Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study

scientific article published on 27 April 2022

Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: a first-principles simulation study

scientific article

Tracking the primary photoconversion events in rhodopsins by ultrafast optical spectroscopy

scientific article published on February 2015

Tracking the stilbene photoisomerization in the S(1) state using RASSCF.

scientific article published on 21 October 2013

Triplet pathways in diarylethene photochromism: photophysical and computational study of dyads containing ruthenium(II) polypyridine and 1,2-bis(2-methylbenzothiophene-3-yl)maleimide units

scientific article published on 14 May 2008

Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol

scientific article published on August 2015

Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates

scientific article published on 23 January 2018

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

article

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

scientific article published on 20 February 2018

Ultra-broadband 2D electronic spectroscopy of carotenoid-bacteriochlorophyll interactions in the LH1 complex of a purple bacterium

scientific article published on 28 April 2015

Ultrafast Carotenoid to Retinal Energy Transfer in Xanthorhodopsin Revealed by the Combination of Transient Absorption and Two-Dimensional Electronic Spectroscopy

Ultrafast Spectroscopy: State of the Art and Open Challenges

scientific article published on 17 December 2019

Wavepacket Splitting and Two-Pathway Deactivation in the Photoexcited Visual Pigment Isorhodopsin

scientific article published on 31 January 2014

X-ray linear and non-linear spectroscopy of the ESCA molecule

scientific article published on 01 September 2019

beta-Pseudopeptide foldamers. The homo-oligomers of (4R)-(2-oxo-1,3-oxazolidin-4-yl)-acetic acid (D-Oxac).

scientific article

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