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
Quantum chemistry
Ultrafast internal conversion without energy crossing
Theory shows conditions for having sub-ps lifetime without conical intersections.
Quantum chemistry
Is Boltzmann’s S = k log W right?
Boltzmann and Gibbs proposed different formulations for statistical physics. Which one is correct?
Quantum chemistry Review
TDDFT: from the fundamentals to nonadiabatic dynamics
Book chapter delivers a “best-practice” guide on TDDFT.
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.
Quantum chemistry
Why Are Vertical Excitations and Band Maxima Shifted?
Shift between Vexc and Bmax is caused by frequency changes.
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
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.
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.
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
Photosensitization and singlet oxygen Quantum chemistry
Spin-Exchange Internal Conversion (SEIC)
Simple proxies can predict diabatic and nonadiabatic couplings.
Quantum chemistry
How Many Trajectories Should I Run?
Want to do dynamics? This is how many trajectories you will need. (more…)
Quantum chemistry
What’s the Biggest System We Can Do Dynamics?
Want to do dynamics? This is how much it’ll cost.
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.
Atmospheric photochemistry Quantum chemistry
Chlorine Hydrogen Bonds? Yes, They do Exist
CH∙∙∙Cl hydrogen bond in chloromethane may be formed by UV irradiation.
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.