Open positions
We usually have open master, Ph. D., and postdoctoral positions in theoretical chemical physics and bioinformatics. For details, follow the link.
NEWS
2026
| 09.11 | Our paper “Nonzero-temperature vibronic spectra of polyatomic molecules from a zero-temperature classical trajectory” was published in The Journal of Chemical Physics. Congratulations to Davide and Jiri. |
| 06.10 | Jiri‘s paper “Thawed Gaussian Ehrenfest dynamics” was published in The Journal of Chemical Physics as editor’s pick. Congratulations! |
| 10.09 | Manas won a poster prize at the Spectrodynamics CECAM school. Congrats! |
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25.08 |
Our paper “Thawed Gaussian Ehrenfest dynamics at conical intersections: When can a single mean-field trajectory capture internal conversion?” was published in Physical Chemistry Chemical Physics. Congratulations to Alan and Jiri. |
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17.06 |
Our paper “On the single-Hessian Gaussian wavepacket dynamics” was published in The Journal of Chemical Physics. Congratulations to Davide and Jiri. |
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01.04 |
Congrats to Dr. Fabian for passing his public defense. To brighter horizons! |
2025
| 05.11 | Our paper “Capturing anharmonic effects in single vibronic level fluorescence spectra using local harmonic Hagedorn wavepacket dynamics” was published in Molecular Physics. Congratulations to Tong, Maté, and Jiri. |
| 30.10 | Congrats to Fabian for successfully passing his oral exam! |
| 16.10 | Our paper “Refined approach to cellularization: Going from Heller’s thawed Gaussian approximation to Herman-Kluk’s initial value representation” was published in The Journal of Chemical Physics. Congratulations to Sergey, Fabian, and Jiri. |
| 01.10 |
Marike Bischoff has joined our group as a visiting student. Welcome! |
| 15.09 |
Our paper “Simulating Molecular Single Vibronic Level Fluorescence Spectra with Ab Initio Hagedorn Wavepacket Dynamics” was published in The Journal of Chemical Theory and Computation. Congratulations to Tong and Jiri. |
| 01.09 |
Manas Nagda has joined our group as a Ph.D. student. Welcome! |
| 01.09 |
Sameernandan Upadhyayula has joined our group as a PostDoc. Welcome! |
| 28.07 |
Fabian shared two manuscripts about the Herman-Kluk propagator on arXiv. In the first one, the propagator is combined with coherence thermofield dynamics to compute spectra at nonzero temperatures. In the second one, a refined cellularization scheme is presented. |
| 22.07 |
Our paper “Ehrenfest dynamics accelerated with SPEED” was published in The Journal of Chemical Physics. Congratulations to Alan and Jiri. |
| 30.05 |
Our paper “Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?” was published in the Proceedings of the National Academy of Sciences of the United States of America. Congratulations to Jiri, Nikolay and Alan! |
| 23.05 |
Congrats to Dr. Alan for passing his public defense. Ad maiora! |
| 30.01 |
Jiri and Tong’s paper “On Hagedorn wavepackets associated with different Gaussians” was accepted in the Journal of Physics A. |
| 15.01 |
Congrats to Alan for successfully passing his oral exam! |
| 06.01 |
Tong and Maté published their letter titled “On-the-fly ab initio Hagedorn wave-packet dynamics: Single vibronic level fluorescence spectra of difluorocarbene” in Physical Review A. Congratulations to both of them! |
Nonzero-temperature vibronic spectra of polyatomic molecules from a zero-temperature classical trajectory
The Journal of Chemical Physics
2026
Vol. 165 , num. 18.DOI : 10.1063/5.0360804
Thawed Gaussian Ehrenfest dynamics
The Journal of Chemical Physics
2026
Vol. 165 , num. 13.DOI : 10.1063/5.0352624
On the single-Hessian Gaussian wavepacket dynamics
The Journal of Chemical Physics
2026
Vol. 164 , num. 23.DOI : 10.1063/5.0327624
Data for: On the single-Hessian Gaussian wavepacket dynamics
2026
Thawed Gaussian Ehrenfest dynamics at conical intersections: When can a single mean-field trajectory capture internal conversion?
Physical chemistry chemical physics : PCCP
2026
DOI : 10.1039/d6cp02706g
Phase-space discretization methods for the semiclassical Herman-Kluk propagator and applications to spectroscopy
Lausanne: EPFL2026
p. 138.DOI : 10.5075/epfl-thesis-11456
Data for: Nonzero-temperature vibronic spectra of polyatomic molecules from a zero-temperature classical trajectory
2026
Capturing anharmonic effects in single vibronic level fluorescence spectra using local harmonic Hagedorn wavepacket dynamics
Molecular Physics
2025
DOI : 10.1080/00268976.2025.2577109