2016
New paper published in PCCP
Full- and reduced-dimensionality instanton calculations of the tunnelling splitting in the formic acid dimer
New preprint on tunnelling in formic acid dimer
Full- and reduced-dimensionality instanton calculations of the tunnelling splitting in the formic acid dimer
Article Published in J. Phys. Chem. Lett
Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations
Johann Mattiat starts as Master's student
The project is to apply the golden-rule instanton approach to system-bath models of electron transfer and test how the rates are affected by anharmonicities in the potential.
Simon Ghysbrecht starts as Master's student
The project will develop and apply microcanonical instanton theory to compute rates in chemical reactions.