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Quantum chemistry

Quantum chemistry

Molecular Excited States (MolEx) Workshop – Torun 2025

Series of lectures at the Molecular Excited States (MolEx) Workshop in Torun, 2025. Quantum mechanics Dynamics Case study From quantum to classical

By Mario Barbatti, 6 days ago
Quantum chemistry

Frontiers in Photochemistry – Pisa 2025

Series of lectures at the Scuola Normale Superiore in Pisa, May 2025. Lecture 1: Quantum mechanics Lecture 2: Molecular dynamics Lecture 3: Molecular sciences in context

By Mario Barbatti, 3 weeksMay 27, 2025 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
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
Quantum chemistry Review

TDDFT: from the fundamentals to nonadiabatic dynamics

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

(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
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
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
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, 6 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
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
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
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
Atmospheric photochemistry Quantum chemistry

The Halons-9 Molecular Set

A new molecular set composed of small haloorganic compounds shows that popular computational methods may have errors of about 0.8 eV.

By Mario Barbatti, 9 yearsNovember 11, 2016 ago
Atmospheric photochemistry Quantum chemistry

Chlorine Hydrogen Bonds? Yes, They do Exist

CH∙∙∙Cl hydrogen bond in chloromethane may be formed by UV irradiation.

By Mario Barbatti, 9 yearsDecember 26, 2015 ago
Excited state proton transfer Quantum chemistry

Stepwise Proton Transfer Is Not Possible in 7-Azaindole Dimer

Topographical analysis of the dimer’s excited state shows that internal conversion after first proton transfer blocks the stepwise process.

By Mario Barbatti, 10 yearsJuly 8, 2015 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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