Publication authors: Mario Barbatti

Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy

Temperature effects on the internal conversion of excited adenine and adenosine

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

Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

Photochemistry of CH3Cl: Dissociation and CH center dot center dot center dot Cl Hydrogen Bond Formation

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

UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF2ClCH2Cl)

Insights on the Auxochromic Properties of the Guanidinium Group

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

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

The photophysics of naphthalene dimers controlled by sulfur bridge oxidation

On the decay of the triplet state of thionucleobases

A three-state model for the photo-Fries rearrangement

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

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

Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization

Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping

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

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

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

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

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

Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation

Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters

Simulations of molecular photodynamics in long timescales

Role of the Hydrogen Bond on the Internal Conversion of Photoexcited Adenosine

Modeling the heating and cooling of a chromophore after photoexcitation

Defining the temperature of an isolated molecule

Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion

Pre-Dewar structure modulates protonated azaindole photodynamics

Photochemistry of methyl hypobromite (CH3OBr): excited states and photoabsorption spectrum

Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles

New Insights into the State Trapping of UV-Excited Thymine

UV excitations of halons

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

Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

Machine Learning for Absorption Cross Sections

MLatom 2: An Integrative Platform for Atomistic Machine Learning

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

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

Molecular excited states through a machine learning lens

Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives

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

How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction's Architecture

Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics

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

Nonadiabatic Excited-State Dynamics with Machine Learning

The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster

Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position

Nonadiabatic dynamics simulations of photoexcited urocanic acid

Multireference Approaches for Excited States of Molecules

Photochemistry of CF3CI: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects

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

Nuclear Ensemble Approach with Importance Sampling

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

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

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

Dynamics of benzene excimer formation from the parallel-displaced dimer.