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Lista de obras de Marco Garavelli

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2003

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

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2020

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2018

Counterion controlled photoisomerization of retinal chromophore models: a computational investigation

artículo científico publicado en 2004

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

artículo científico publicado en 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

artículo científico publicado en 2002

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

artículo científico publicado en 1998

Deciphering intrinsic deactivation/isomerization routes in a phytochrome chromophore model

article

Deciphering low energy deactivation channels in adenine

artículo científico publicado en 2009

Development and conformational analysis of a pseudoproline-containing turn mimic

artículo científico publicado en 2003

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

artículo científico publicado en 2014

Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties

artículo científico publicado en 2023

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

artículo científico publicado en 2009

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

artículo científico publicado en 2018

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

artículo científico publicado en 2015

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

artículo científico publicado en 2021

Excited-state singlet manifold and oscillatory features of a nonatetraeniminium retinal chromophore model

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 1999

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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 2014

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

artículo científico publicado en 2019

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

artículo científico publicado en 2015

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

artículo científico publicado en 2008

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

Modelling vibrational coherence in the primary rhodopsin photoproduct.

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 2019

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

artículo científico publicado en 2016

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

artículo científico publicado en 2009

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

artículo científico publicado en 2018

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

artículo científico publicado en 2004

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

artículo científico publicado en 1999

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

artículo científico publicado el 11 de febrero de 2013

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

artículo científico publicado en 2018

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

artículo científico publicado en 2005

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

artículo científico publicado en 2017

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

artículo científico publicado en 2010

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

artículo científico publicado en 2015

Product formation in rhodopsin by fast hydrogen motions

artículo científico publicado en 2011

Pseudopeptide foldamers: the homo-oligomers of pyroglutamic acid

artículo científico publicado en 2002

Pyrene, a Test Case for Deep-Ultraviolet Molecular Photophysics

artículo científico publicado en 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

artículo científico publicado en 2002

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.

artículo científico publicado en 2017

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

artículo científico publicado en 2015

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

artículo científico publicado en 2018

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

artículo científico publicado en 2012

Semiclassical Path Integral Calculation of Nonlinear Optical Spectroscopy

artículo científico publicado en 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

artículo científico publicado en 2022

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

artículo científico publicado en 2005

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

artículo científico publicado en 2020

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

artículo científico publicado en 2010

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

artículo científico publicado en 2004

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

artículo científico publicado en 2005

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

artículo científico publicado en 2019

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

artículo científico publicado en 2015

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

artículo científico publicado en 2023

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

artículo científico publicado en 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

artículo científico publicado en 2007

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

artículo científico publicado en 2008

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

artículo científico publicado en 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.

artículo científico publicado en 2005

Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols

artículo científico publicado en 2018

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

artículo científico publicado en 2022

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

artículo científico publicado en 2014

Tracking the primary photoconversion events in rhodopsins by ultrafast optical spectroscopy

artículo científico

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

artículo científico publicado en 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

artículo científico publicado en 2008

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

artículo científico publicado en 2015

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

artículo científico publicado en 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.

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2014

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

artículo científico publicado en 2019

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

artículo científico publicado en 2004

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