News
Electronic Coherences by Conical Intersections Using MASH !
The Mapping Approach to Surface Hopping (MASH) method, developed in the
group, has emerged as an alternative to the fewest-switches surface
hopping (FSSH) method. In this work, we assess the accuracy of the MASH
method in electronic coherences prediction. These quantities are key to
the study of Conical Intersections through novel X-ray spectroscopies,
such as the transient redistribution of ultrafast electronic coherences
in attosecond Raman signals (TRUECARS).
Reactivity of triplet carbenes explained with a new nonadiabatic tunnelling mechanism
Instanton theory reveals a crossover between a sequential and a concerted tunelling mechanism.
Time Reversible MASH
MASH is now reversible!
Spring Meeting Theoretical chemistry 2025
This year's meeting takes place in Bern on January 28, 2025.
Instanton theory predicts the lifetime and mechanism for the decay of singlet oxygen
A new instanton method is developed to treat branch-point singularities of the flux correlation function and calculate rate constants. The new method predicts a huge 27 orders of magnitude tunnelling factor for the decay of singlet oxygen in water and shows excellent agreement with the large temperature-dependent kinetic isotope effects.