News
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.
How do conical intersections affect chemical reactions?
Tunnelling speeds up the reactions, but the geometric phase effect slows them down again. This recent project in the group was covered in Chemistry World.