Main content

Figure showing tunnelling dynamics in water hexamer

Research Areas

  • Ring-polymer molecular dynamics
  • Semiclassical instanton theory
  • Quantum-mechanical tunnelling in water clusters
  • Nonadiabatic quantum dynamics with classical trajectories
  • Nonadiabatic rate theory
  • Ultrafast dynamics of molecules

Latest 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!  

Latest Publications

Twitter

JavaScript has been disabled in your browser