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List of works by Mario Barbatti

A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical Trajectories

scientific article published on 09 June 2022

A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene (C2H3F)

scientific article published on 01 June 2005

A three-state model for the photo-Fries rearrangement.

scientific article published on 12 July 2017

Absorption and fluorescence spectra of poly(p-phenylenevinylene) (PPV) oligomers: an ab initio simulation.

scientific article

An Ab Initio Study of the Excited States, Isomerization Energy Profiles and Conical Intersections of a Chiral Cyclohexylidene Derivative

scientific article published on 01 January 2007

Automerization reaction of cyclobutadiene and its barrier height: an ab initio benchmark multireference average-quadratic coupled cluster study

scientific article published in August 2006

Azomethane: nonadiabatic photodynamical simulations in solution

scientific article published on 11 November 2010

Can the nonadiabatic photodynamics of aminopyrimidine be a model for the ultrafast deactivation of adenine?

scientific article published on 24 March 2007

Computational reference data for the photochemistry of cyclobutane pyrimidine dimers

scientific article

Cr(CO)6 photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation ⬇️

scientific article published on April 28, 2011

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.

scientific article published in December 2012

Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization.

scientific article published on 27 September 2017

Does stacking restrain the photodynamics of individual nucleobases?

scientific article published in June 2010

Dynamics of benzene excimer formation from the parallel-displaced dimer

scientific article published on 20 December 2018

Dynamics starting at a conical intersection: application to the photochemistry of pyrrole

scientific article published in July 2009

Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine

scientific article

Electron correlation and molecular dynamics for excited states and photochemistry

Electronic states of porphycene-O2 complex and photoinduced singlet O2 production

scientific article published on 01 August 2013

Electronic structure of fullerene-squaraine complexes for photovoltaic devices

Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

scientific article

Event-by-event analysis of collision-induced cluster-ion fragmentation: sequential monomer evaporation versus fission reactions

scientific article published on 01 May 2001

Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers.

scientific article

Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted.

scientific article published in July 2009

Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation

scientific article published on 11 November 2011

Excited-state properties and environmental effects for protonated schiff bases: a theoretical study

scientific article published on 01 October 2006

Experimental and theoretical investigations on photoabsorption and photoionization of trimethylphosphate in the vacuum-ultraviolet energy range.

scientific article

Guanidine and guanidinium cation in the excited state--theoretical investigation.

scientific article

Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces

scientific article published on 13 September 2017

Insights on the Auxochromic Properties of the Guanidinium Group

scientific article published on September 2016

Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions

scientific article published on 4 December 2012

Ionization potentials of adenine along the internal conversion pathways

Is the photoinduced isomerization in retinal protonated Schiff bases a single- or double-torsional process?

scientific article published in October 2009

Machine Learning for Absorption Cross Sections

scientific article published on 06 August 2020

Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method

scientific article published on 25 August 2010

Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings

scientific article published on 21 February 2019

Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation

scientific article published on 01 August 2008

Mechanism of enhanced triplet decay of thionucleobase by glycosylation and rate-modulating strategies

scientific article published on 01 June 2018

Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

scientific article published on March 2015

Modulating Electron Transfer in an Organic Reaction via Chemical Group Modification of the Photocatalyst

scientific article published on 09 September 2019

Multireference Approaches for Excited States of Molecules

scientific article published on 24 July 2018

New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic

scientific article published on 22 December 2020

New Insights into the State Trapping of UV-Excited Thymine.

scientific article published on 23 November 2016

Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as a Prototype

scientific article published on 03 April 2020

Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping

scientific article published on 15 November 2017

Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

article

Nonadiabatic Excited-State Dynamics with Machine Learning

scientific article published on 13 September 2018

Nonadiabatic deactivation of 9H-adenine: a comprehensive picture based on mixed quantum-classical dynamics

scientific article published on 30 April 2008

Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance.

scientific article published on 12 September 2007

Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: solvation of the pentadieniminium cation in apolar media

scientific article published in July 2010

Nonadiabatic molecular dynamics study of the cis-trans photoisomerization of azobenzene excited to the S1 state

scientific article published on 20 June 2011

Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment

scientific article published on 21 March 2013

Nuclear Ensemble Approach with Importance Sampling

scientific article published on 04 May 2018

On the decay of the triplet state of thionucleobases

scientific article published on 01 May 2017

On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

scientific article published on 21 April 2020

On-the-fly dynamics simulations of transient anions

scientific article published on 01 December 2019

Photo-stability of peptide-bond aggregates: N-methylformamide dimers.

scientific article

Photochemical deactivation process of HCFC-133a (C2H2F3Cl): a nonadiabatic dynamics study

scientific article

Photochemical steps in the prebiotic synthesis of purine precursors from HCN.

scientific article published on 19 June 2013

Photochemistry of CF3Cl: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects

scientific article published on 21 August 2018

Photochemistry of CH3Cl: Dissociation and CH···Cl Hydrogen Bond Formation

scientific article published on 24 December 2015

Photochemistry of ethylene: a multireference configuration interaction investigation of the excited-state energy surfaces

scientific article published in December 2004

Photochemistry ofN-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics

article

Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

scientific article published on 24 February 2011

Photodynamics of azomethane: a nonadiabatic surface-hopping study

scientific article published in August 2010

Photodynamics simulations of thymine: relaxation into the first excited singlet state

scientific article published in November 2009

Photoinduced Formation of H-Bonded Ion Pair in HCFC-133a

scientific article published on 05 March 2019

Photoinduced processes in nucleic acids.

scientific article

Photophysics and deactivation pathways of thymine

scientific article published on 15 August 2008

Photorelaxation induced by water-chromophore electron transfer

scientific article published on 14 July 2014

Probing the electronic structure and photophysics of thiophene-diketopyrrolopyrrole derivatives in solution

scientific article published on 31 August 2022

Promoting Intersystem Crossing of a Fluorescent Molecule via Single Functional Group Modification

scientific article published on 11 March 2019

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

article

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

scientific article

Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

scientific article published on 24 June 2020

Simulation of the photodeactivation of formamide in the nO-pi* and pi-pi* states: an ab initio on-the-fly surface-hopping dynamics study

scientific article published in December 2007

Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization.

scientific article

Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles.

scientific article published on 2 September 2016

Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer.

scientific article

Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene

scientific article published on 10 July 2019

Structure–Function Relationships of High-Electron Mobility Naphthalene Diimide Copolymers Prepared Via Direct Arylation

article

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study

article

Surface Hopping Dynamics with DFT Excited States.

scientific article published on 24 February 2015

Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

scientific article published on 01 December 2012

Tailoring the Schiff base photoswitching - a non-adiabatic molecular dynamics study of substituent effect on excited state proton transfer.

scientific article published on 3 February 2017

The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes

scientific article published on 29 May 2020

The UV absorption of nucleobases: semi-classical ab initio spectra simulations

scientific article published on 29 March 2010

The decay mechanism of photoexcited guanine - a nonadiabatic dynamics study

scientific article published on 01 January 2011

The effect of C5 substitution on the photochemistry of uracil

scientific article published on 27 March 2010

The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study

scientific article published on 12 April 2012

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

scientific article published on 01 April 2020

The nonadiabatic deactivation paths of pyrrole

scientific article published on 01 October 2006

The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution

The photodynamics of ethylene: a surface-hopping study on structural aspects

scientific article published on 01 May 2005

The photophysics of naphthalene dimers controlled by sulfur bridge oxidation.

scientific article published on 24 April 2017

The role of tautomers in the UV absorption of urocanic acid ⬇️

scientific article published on January 31, 2011

Theoretical characterization of absorption and emission spectra of an asymmetric porphycene

scientific article published on 21 March 2012

Theoretical study of the excitation spectrum of azomethane

Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach.

scientific article

Towards developing novel and sustainable molecular light-to-heat converters

scientific article published in December 2021

UV excitation and radiationless deactivation of imidazole

scientific article published in January 2009

UV excitations of halons.

scientific article published in November 2016

UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF2 ClCH2 Cl).

scientific article published on 26 November 2015

Ultrafast Dynamics of UV-Excited Imidazole

article

Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping

scientific article published on 17 June 2019

Ultrafast internal conversion pathway and mechanism in 2-(2'-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems.

scientific article published on 13 January 2009

Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics

scientific article published on 23 March 2016

Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice

scientific article published on 15 April 2021

Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing

scientific article published on 03 August 2016

Why water makes 2-aminopurine fluorescent?

scientific article published on 01 June 2015

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