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Light and Molecule's Blog

Machine learning

Active Learning Potentials for Photophysics

A new AI-powered protocol learns excited states with accuracy that finally makes it practical.

(more…)

By Mario Barbatti, 1 week ago
Photochemistry and photophysics

Molecular Heaters: A Smart Way to Warm Crops

 How molecular technology could help plants resist the cold.

(more…)

By Mario Barbatti, 2 months ago
Methods and Software

Legion: A New Platform for Gaussian Wavepacket Dynamics

A new software for multiple spawning in the Newton-X framework.

(more…)

By Mario Barbatti, 3 months ago
Machine learning Methods and Software

ULaMDyn: Excited-State Dynamics Analysis with Machine Learning

New Software Unveils Hidden Patterns in Nonadiabatic Dynamics.

(more…)

By Mario Barbatti, 4 months ago
Photochemistry and photophysics

Decoding the Photophysics of Methyl Ferulate for UV Filters

Methyl ferulate: protection efficiency with minimal photochemical degradation.

(more…)

By Mario Barbatti, 5 months ago
Methods and Software

Nonadiabatic Dynamics: Pushing Boundaries Beyond the Ultrafast Regime

Long timescale dynamics are possible but still challenging.

(more…)

By Mario Barbatti, 5 months ago
Organic photodevices

On the Ultrafast Dynamics of DPP Dimers

Hydrogen migration quickly kills DPP dimer’s excited states.

(more…)

By Mario Barbatti, 5 months ago
Machine learning Methods and Software

Boosting Molecular Dynamics with Socket-Based Communication

MD simulations can be 10x faster by replacing files with socket communication.

(more…)
By Mario Barbatti, 6 monthsNovember 21, 2024 ago
Organic photodevices

Shedding Light on Pyrene Excimers

TD-DFT and Machine Learning together decipher the competition between thermal relaxation and photoemission.

(more…)

By Mario Barbatti, 6 months ago
Machine learning Methods and Software

A Simple Solution for Machine Learning of Vector Quantities

Effortlessly achieve rotationally invariant machine learning of vectors with the rotate-predict-rotate (RPR) method.

(more…)
By Mario Barbatti, 7 monthsNovember 1, 2024 ago
Methods and Software

QDCT: A New Strategy for Nonadiabatic Molecular Dynamics

QDCT seamlessly enhances surface hopping accuracy without adding computational cost.

(more…)
By Mario Barbatti, 9 monthsSeptember 5, 2024 ago
Photochemistry and photophysics

Internal Conversion Pathways of Resveratrol

Discovering the photophysics of resveratrol opens up its use in pharmaceutical innovations.

(more…)
By Mario Barbatti, 10 monthsAugust 8, 2024 ago
Quantum mechanics

Gravity Induced Wave-Function Collapse

Exploring the Diósi-Penrose model and its implications for quantum mechanics

(more…)
By Mario Barbatti, 10 monthsJuly 22, 2024 ago
Science popularization

The Many Answers to the Quantum Measurement Problem

What do we know (and don’t know) about quantum collapse?

(more…)
By Mario Barbatti, 11 monthsJune 21, 2024 ago
Methods and Software

Software ecosystem for surface hopping in Python

Quantum mechanical and machine learning dynamics with MLatom

(more…)
By Mario Barbatti, 12 monthsJune 5, 2024 ago
Photochemistry and photophysics

The reason ISC is faster in seleno- than in thioguanine

Hint: it isn’t only about SOC!

(more…)
By Mario Barbatti, 1 yearApril 30, 2024 ago
Photochemistry and photophysics

Cyclobutanone Prediction Challenge

How well can nonadiabatic dynamics forecast an experiment?

(more…)
By Mario Barbatti, 1 yearApril 17, 2024 ago
Methods and Software

MLatom 3!

A new version of Dral’s MLatom has been released.

(more…)
By Mario Barbatti, 1 yearJanuary 31, 2024 ago
Methods and Software

Recommendations for velocity rescaling after hopping

Benchmark compares different ways to rescale velocities in surface hopping.

(more…)
By Mario Barbatti, 1 yearJanuary 12, 2024 ago
Spectroscopy

Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation

X-Ray simulations reveal twisting in ethylene cation internal conversion.

(more…)
By Mario Barbatti, 1 yearDecember 26, 2023 ago
Photochemistry and photophysics Spectroscopy

Photodynamics of sinapate esters: a matter of shape

Excited-state lifetime is deeply affected by the conical intersection topography.

(more…)
By Mario Barbatti, 2 yearsSeptember 23, 2023 ago
Photochemistry and photophysics Spectroscopy

Temperature-dependence in adenosine internal conversion

Intramolecular energy transfer at low temperatures delays adenosine’s internal conversion.

(more…)
By Mario Barbatti, 2 yearsSeptember 23, 2023 ago
Science popularization

We are not empty

The concept of the atomic void is one of the most repeated mistakes in popular science. Molecules are packed with stuff.

(more…)

By Mario Barbatti, 2 yearsAugust 26, 2023 ago
Photochemistry and photophysics Spectroscopy

Phosphorescence lifetime of aromatic carbonyls

Phosphorescence of aromatic carbonyls takes much longer from ππ* than from nπ*. We explain why.

(more…)
By Mario Barbatti, 2 yearsAugust 18, 2023 ago
Science popularization

Authorship in time of ChatGPT

ChatGPT and other generative AI language models will profoundly impact how we write.

(more…)

By Mario Barbatti, 2 yearsApril 12, 2023 ago
Photochemistry and photophysics

Classification of Doubly Excited Molecular Electronic States

A physically motivated definition of doubly excited character based on density matrices is proposed.

(more…)

By Mario Barbatti, 2 years ago
Photochemistry and photophysics Review

Modeling charge and energy transfer in active environments

Surface hopping is the leading approach to help understand excited molecules in active environments.

(more…)

By Mario Barbatti, 2 years ago
Machine learning

WS22 Molecular Dataset

A quantum sampled molecular
dataset ups the challenge of training ML models.

(more…)

By Mario Barbatti, 2 years ago
Photochemistry and photophysics

Ultrafast photoisomerization dynamics in sinapate esters

Unexpected complex isomerization dynamics of ethyl sinapate.

(more…)

By Mario Barbatti, 3 years ago
Photochemistry and photophysics

Non-Kasha fluorescence of pyrene

Simulation confirms pyrene spectral shoulder is from non-Kasha emission.

(more…)

By Mario Barbatti, 3 yearsOctober 21, 2022 ago
Methods and Software

Newton-X platform for dynamics and ensembles

New paper describing Newton-X.

(more…)

By Mario Barbatti, 3 years ago
Review

Excited-state dynamics with machine learning

Book chapter discusses practical aspects of how to use ML for exited-state dynamics.

(more…)

By Mario Barbatti, 3 years ago
Organic photodevices

Using π electrons to control doubly-excited states

Energetic stability of doubly-excited states depends on the number of π electrons.

(more…)

By Mario Barbatti, 3 years ago
Quantum chemistry

Ultrafast internal conversion without energy crossing

Theory shows conditions for having sub-ps lifetime without conical intersections.

(more…)

By Mario Barbatti, 3 years ago
Methods and Software

Surface hopping with polarizable force fields

Newton-X, G16, and Tinker together for TDDFT/LR-AMOEBA dynamics.

(more…)

By Mario Barbatti, 3 years ago
Photochemistry and photophysics

H-bond’s role in adenosine’s photophysics

H-bond promotes ring-puckering in adenosine.

(more…)

By Mario Barbatti, 3 years ago
Methods and Software

Correcting ZPE leakage in dynamics

A hessian-free method to avoid ZPE leakage in quasi-classical dynamics is available.

(more…)

By Mario Barbatti, 3 years ago
Quantum chemistry

Is Boltzmann’s S = k log W right?

Boltzmann and Gibbs proposed different formulations for statistical physics. Which one is correct?

(more…)

By Mario Barbatti, 3 years ago
Photochemistry and photophysics

Ultrafast internal conversion at large energy gaps

Dynamics simulations show 100-fs internal conversion at 0.5-eV gaps.

(more…)

By Mario Barbatti, 3 yearsMay 12, 2022 ago
Photochemistry and photophysics

Heating and cooling a chromophore after photoexcitation

How long does it take to transfer energy from a hot molecule to a solvent? We have the answer.

(more…)

By Mario Barbatti, 3 years ago
Methods and Software

Simulations of molecular photodynamics in long timescales

Step-by-step, everything we need for nanosecond simulations.

(more…)

By Mario Barbatti, 3 years ago
Spectroscopy

Electron delocalisation probed by resonant Auger

Resonant Auger spectroscopy probes conjugation effects in core-excited aromatic molecules.

(more…)

By Mario Barbatti, 3 yearsMarch 16, 2022 ago
Photochemistry and photophysics

Novel Molecular Light-to-Heat Converters

Barbituric derivatives are a green option for photothermal applications.

(more…)

By Mario Barbatti, 4 years ago
Methods and Software

Choosing the right molecular machine learning potential

This article offers a lifeline for those lost in the sea of molecular machine learning potentials.

(more…)

By Mario Barbatti, 4 years ago
Photochemistry and photophysics

Photophysics of UVA Filters Based on Meldrum Derivatives

Meldruns photophysics follows a two-step logistic decay through a charge-transfer state.

(more…)

By Mario Barbatti, 4 years ago
Methods and Software

MLatom – Atomistic machine learning

MLatom 2 is released.

(more…)

By Mario Barbatti, 4 years ago
Methods and Software

Surface Hopping with Baeck-An Couplings

New method enables nonadiabatic dynamics based on energy-gaps’ time-derivatives.

(more…)

By Mario Barbatti, 4 years ago
Review

Machine learning for excited states

Review on machine learning for excited states.

(more…)

By Mario Barbatti, 4 years ago
Methods and Software

Does Velocity Adjustment Direction Affect Surface Hopping Dynamics?

For a small trajectory number, errors are not significant.

(more…)

By Mario Barbatti, 4 years ago
Organic photodevices

How Do Excitons’ Size and Density Depend on Heterojunction’s Architecture?

Simulations show how to control charge separation from hot or cold excitons.

(more…)

By Mario Barbatti, 4 yearsMarch 7, 2021 ago
Organic photodevices

Excitons and Charge Transfer in Tetracene Dimers

Stacked-excimer double excitation is the door for singlet fission.

(more…)

By Mario Barbatti, 4 yearsJanuary 28, 2021 ago
Photochemistry and photophysics

A New Generation UV‑A Filters

Meldrum phenolics proposed as a new class of UV-A filters.

(more…)

By Mario Barbatti, 4 yearsDecember 23, 2020 ago
Quantum chemistry Review

TDDFT: from the fundamentals to nonadiabatic dynamics

Book chapter delivers a “best-practice” guide on TDDFT.

(more…)

By Mario Barbatti, 4 years ago
Methods and Software

Nonadiabatic Dynamics with Complex Potential Energies

New dynamics method for dissipative processes.

(more…)

By Mario Barbatti, 5 years ago
Methods and Software Quantum chemistry

Talk: Simulating Thermal Light

In this talk, I explain the basis of the Chenu-Brumer approach for thermal light, and how it can be used in mixed quantum-classical dynamics.

By Mario Barbatti, 5 yearsSeptember 4, 2020 ago
Methods and Software

Machine Learning for Nuclear Ensembles

Machine learning enables high-precision spectrum simulations.

(more…)

By Mario Barbatti, 5 years ago
Productivity Scientific policy

What’s the Best Open Access Option?

All you need to know about open access.

(more…)

By Mario Barbatti, 5 yearsAugust 14, 2020 ago
Organic photodevices

Theory Untangles Fascinating Properties of Spiro-Compounds

Theory helps to rationalize complex photophysical phenomena in spiro-bridged heterotriangulenes.

By Pavlo O. Dral [1]

(more…)

By Mario Barbatti, 5 years ago
Methods and Software

Dynamics Induced by Sunlight

New method allows excited-state simulations induced by thermal light.

(more…)

By Mario Barbatti, 5 yearsJuly 8, 2020 ago
Quantum chemistry

Why Are Vertical Excitations and Band Maxima Shifted?

Shift between Vexc and Bmax is caused by frequency changes.

(more…)

By Mario Barbatti, 5 years ago
Organic photodevices

Nonadiabatic Dynamics of Anthracene-Tetracyanoethylene Complex

Protic environment creates an ion-pair CT ground state.

(more…)

By Mario Barbatti, 5 yearsApril 8, 2020 ago
Methods and Software

Multireference calculations with COLUMBUS

COLUMBUS is one of the most flexible programs for MRCI and MCSCF.

(more…)

By Mario Barbatti, 5 yearsApril 7, 2020 ago
Quantum chemistry

#StayAtHome II. Singlet Oxygen

I have recorded a talk on “Singlet Oxygen Photosensitization in Weakly Coupled Floppy Complexes” and made it available on YouTube. This is my contribution to the #StayAtHome. Part 1/2 Part 2/2

By Mario Barbatti, 5 yearsApril 6, 2020 ago
Quantum chemistry

#StayAtHome I. Dynamics

I have recorded a talk on “Advances and Perspectives on Mixed Quantum-Classical Dynamics” and made it available on YouTube. This is my contribution to the #StayAtHome.  

By Mario Barbatti, 5 yearsMarch 31, 2020 ago
Science popularization

As Small As an Atom

Things have no well-defined position; light doesn’t illuminate. Seen from the Angstrom scale—the size of an atom, the universe is a pretty weird place. (more…)

By Mario Barbatti, 5 yearsDecember 24, 2019 ago
Science popularization

Just wait a femtosec, please

When you stand up, your head gets older faster than your feet by one femtosecond every ten seconds. This and eight other facts about the femtosecond you never thought of. (more…)

By Mario Barbatti, 5 yearsDecember 15, 2019 ago
Methods and Software Quantum chemistry

On-the-fly Dynamics of Transient Anions

A new method allows simulating transient anions dynamics with mixed quantum-classical techniques.

(more…)

By Mario Barbatti, 5 yearsDecember 10, 2019 ago
2019 Conference on Light and Molecules
Quantum chemistry

2019 Conference on Light and Molecules

The 2019 Conference on Light and Molecules is bringing together researchers from France, Sweden, USA, Canada, Brazil, China, Thailand, and South Korea to discuss their latest results in experimental and theoretical physical chemistry. To know more, check: http://icr-amu.cnrs.fr/tct/lightmol2019/ MB

By Mario Barbatti, 6 yearsOctober 25, 2019 ago
Photochemistry and photophysics

Boosting Charge Transfer in an Organic Photocatalyst

Attaching an electron donor group to the chromophore can speed up electron transfer.

(more…)

By Mario Barbatti, 6 years ago
Scientific policy

Three Reasons to Invest in Science

Investing in science pays off, even when the results are null.

(more…)

By Mario Barbatti, 6 yearsAugust 3, 2019 ago
Organic photodevices

Biazobenzene ring shows strong stereoselectivity upon photoexcitation

Cyclobiazobenzene twists clockwise in three out of four UV excitations.

(more…)

By Mario Barbatti, 6 years ago
Research project

BoostCrop: Light for Food Security

A European team has been commissioned to develop a substance to protect crops against cold stress.

(more…)

By Mario Barbatti, 6 yearsJuly 3, 2019 ago
Photochemistry and photophysics

Photodissociation of cyclohexadiene with CASPT2 dynamics

Paper sets a new gold-standard for surface hopping.

(more…)

By Mario Barbatti, 6 years ago
Productivity

From lab into papers: tips for efficient academic work

This is how you get your work published.

(more…)

By Mario Barbatti, 6 yearsMay 26, 2019 ago
Research project

SubNano ERC AdG 2019

I’ve been awarded an ERC AdG to develop methods for ns nonadiabatic dynamics.

(more…)

By Mario Barbatti, 6 yearsMarch 28, 2019 ago
Organic photodevices

How to activate phosphorescence in a fluorescent molecule

Chemical induction of a CT state can restrain fluorescence, promoting ISC.

(more…)

By Mario Barbatti, 6 years ago
Atmospheric photochemistry

Chlorine elimination in HCFC-133a

UV-excited HCFC-133a eliminates Cl– through an ion-pair complex.

(more…)

By Mario Barbatti, 6 years ago
Photosensitization and singlet oxygen Quantum chemistry

Spin-Exchange Internal Conversion (SEIC)

Simple proxies can predict diabatic and nonadiabatic couplings.

(more…)

By Mario Barbatti, 6 years ago
Organic photodevices

Dynamics of Benzene Excimer Formation

Bezene excimers are formed within 1 ps and die after 0.3 ps.

(more…)

By Mario Barbatti, 6 yearsDecember 21, 2018 ago
Organic photodevices

High-Resolution NEXAFS for Condensed Polyacenes

Chemically different carbons cause dichroism in X-ray excitation of polyacenes.

(more…)

By Mario Barbatti, 6 yearsDecember 11, 2018 ago
Photochemistry and photophysics

Nonadiabatic Dynamics of Urocanic Acid

Dynamics shows that quantum-yield dependence on excitation energy doesn’t occur in the gas phase.

(more…)

By Mario Barbatti, 7 years ago
Methods and Software

Nonadiabatic Dynamics with Machine Learning

Machine learning can reduce dynamics cost by a factor of ten.

(more…)

By Mario Barbatti, 7 yearsSeptember 14, 2018 ago
Photochemistry and photophysics

Intersystem crossing in 4-thiouracil

Multiscale photo-relaxation of thiouracil is resolved through theory and experiments.

(more…)

By Mario Barbatti, 7 years ago
Atmospheric photochemistry

Photochemistry of CFC-13

Anomalous charge quenching of CF3Cl is caused by internal conversion.

(more…)

By Mario Barbatti, 7 years ago
Photochemistry and photophysics

Dynamics of UV-Excited Thymine-Water Cluster

UV radiation triggers water evaporation within 30 fs.

(more…)

By Mario Barbatti, 7 years ago
Review

Multireference Approaches for Excited States of Molecules

Paper reviews multireference methods and applications to molecular excited states.

(more…)

By Mario Barbatti, 7 yearsJuly 25, 2018 ago
Photosensitization and singlet oxygen

Influence of Sugar on Triplet Decay of Thionucleosides

Functionalization of the sugar group can be used to control the triplet-decay rate of thionucleosides.

(more…)

By Mario Barbatti, 7 yearsJune 7, 2018 ago
Review

Advances in Nonadiabatic Mixed Quantum-Classical Dynamics

Paper reviews the last ten years of developments in nonadiabatic dynamics.

(more…)

By Mario Barbatti, 7 yearsMay 17, 2018 ago
Methods and Software

Nuclear Ensemble with Importance Sampling

Mapping between probability distributions can save a lot of time in dynamics and spectrum simulations.

(more…)

By Mario Barbatti, 7 yearsMay 4, 2018 ago
Quantum chemistry

How Many Trajectories Should I Run?

Want to do dynamics? This is how many trajectories you will need. (more…)

By Mario Barbatti, 7 yearsApril 18, 2018 ago
Methods and Software

Surface Hopping with TD-DFTB

Interface between Newton-X, DFTB+, and TheoDORE enables nonadiabatic dynamics at nanoscale.

(more…)

By Mario Barbatti, 7 yearsDecember 2, 2017 ago
Photosensitization and singlet oxygen

Singlet Oxygen: Rates Strongly Depend on Geometry

Simulations show how to maximize reaction rates for singlet oxygen generation.

(more…)

By Mario Barbatti, 8 yearsOctober 26, 2017 ago
Methods and Software

A Kinetic Model for Singlet Oxygen Photogeneration

Reaction rates for energy transfer calculated from first principles.

By Mario Barbatti, 8 yearsOctober 12, 2017 ago
Organic photodevices

Hot and Cold Charge Transfer in Organic Donor/Acceptor Interfaces

Charge separation follows different photophysics in different donor/acceptor arrangements.

(more…)

By Mario Barbatti, 8 yearsSeptember 18, 2017 ago
Photochemistry and photophysics

Three-state Model for the Photo-Fries Rearrangement

Photo-Fries rearrangement plays a central role in organic synthesis. But how does it really work?

(more…)

By Mario Barbatti, 8 yearsJuly 12, 2017 ago
Organic photodevices

Photophysics of Sulfur-Bridged Naphthalene Dimers

Sulfur bridge’s oxidation state dramatically changes the photoluminescence of bichromophores. That’s why.

By Mario Barbatti, 8 yearsMay 15, 2017 ago
Photosensitization and singlet oxygen

On the Decay of the Triplet State of Thionucleobases

Double-well shaped triplet state in thionucleobases can be used to tune singlet oxygen yields.

By Mario Barbatti, 8 yearsMay 5, 2017 ago
Quantum chemistry

What’s the Biggest System We Can Do Dynamics?

Want to do dynamics? This is how much it’ll cost.

By Mario Barbatti, 8 yearsMarch 13, 2017 ago
Photochemistry and photophysics

Tailoring Schiff Bases Photoswitching

Dynamics reveals how to design chemical substitutions to control proton transfer efficiency.

By Mario Barbatti, 8 yearsFebruary 3, 2017 ago
Methods and Software

Spin-Orbit Couplings Based on Density Functional Theory

PySOC, a new program for fast and flexible computation of spin-orbit couplings.

By Mario Barbatti, 8 yearsJanuary 3, 2017 ago

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The views or opinions expressed in this blog are solely those of the author. They do not necessarily represent those of the institutions to which he is or was affiliated.


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