Publications de Alan Scheidegger

Ehrenfest dynamics accelerated with SPEED

Mixed quantum-classical methods, such as surface hopping and Ehrenfest dynamics, have proven useful for describing molecular processes involving multiple electronic states. These methods require propagating many independent trajectories, which is computati ...

AIP Publishing2025

Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?

Jiri Vanicek, Alan Scheidegger

Coherent superposition of electronic states, created by ionizing a molecule, can initiate ultrafast dynamics of the electron density. Correlation between nuclear and electron motions, however, typically dissipates the electronic coherence in only a few fem ...

NAS2025

Applications of semiclassical and mixed quantum-classical dynamics to study molecular systems with multiple electronic states

Alan Scheidegger

Computational simulations of quantum molecular dynamics are indispensable for understanding and predicting phenomena in physical chemistry. This thesis explores molecular processes where multiple electronic states play a role. A significant part of this wo ...

EPFL2025

How to Find Molecules with Long-lasting Charge Migration?

Jiri Vanicek, Nikolay Golubev, Alan Scheidegger

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 used in attochemistry applications, but it has been shown that the decoheren ...

SWISS CHEMICAL SOC2023

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Jiri Vanicek, Nikolay Golubev, Alan Scheidegger

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 small polyatomic molecules searching for a long-lasting oscillatory dynamics of ...

AIP Publishing2022

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain**

Anne-Clémence Corminboeuf, Alan Scheidegger, Raimon Fabregat I De Aguilar-Amat, Sergio Vela Llausi

Azobenzene and its derivatives are one of the most widespread molecular scaffolds used in a range of modern applications, as well as in fundamental research. After photoexcitation, azo-based photoswitches revert back to the most stable isomer on a timescal ...

WILEY-V C H VERLAG GMBH2021

Updated ATLAS of Biochemistry with New Metabolites and Improved Enzyme Prediction Power

Vassily Hatzimanikatis, Jasmin Maria Hafner, Alan Scheidegger, Anastasia Sveshnikova

The ATLAS of Biochemistry is a repository of both known and novel predicted biochemical reactions between biological compounds listed in the Kyoto Encyclopedia of Genes and Genomes (KEGG). ATLAS was originally compiled based on KEGG 2015, though the number ...

AMER CHEMICAL SOC2020