25 citations · 35 across the 3 of their papers we have counts for
3 papers
Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?
Alan Scheidegger, Nikolay V. Golubev, Jiri J. L. Vanicek
Coherent superposition of electronic states, created by ionizing a molecule, can initiate ultrafast dynamics of the electron density. Correlation between nuclear and electron motio…
How to find molecules with long-lasting charge migration?
Alan Scheidegger, Nikolay V. Golubev, Jiří Vaníček
Under certain conditions, the ionization of a molecule may create a superposition of electronic states, leading to ultrafast electron dynamics. If controlled, this motion could be…
Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
Alan Scheidegger, Jiří Vaníček, Nikolay V. Golubev
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of smal…