CCL Home Page
Up Directory CCL 23.12.12 Post-Doc and PhD positions in Computational Photochemistry, Machine Learning
From: jobs at (do not send your application there!!!)
To: jobs at
Date: Tue Dec 12 18:30:13 2023
Subject: 23.12.12 Post-Doc and PhD positions in Computational Photochemistry, Machine Learning
Several positions for PhD candidates and Post-Docs are available in the Theoretical Chemistry Group of Prof. Enrico Tapavicza.
Projects include machine learning of molecular properties [1, 2], computational photochemistry, non-adiabatic molecular dynamics [3, 4], 
classical molecular dynamics, QM/MM, membrane biophysics [5], light-driven molecular motors, drug design, theoretical spectroscopy [6, 7].

Interested candidates please send a letter of motivation, a CV, plus contact information of 2-3 references to: enrico.tapavicza+/

[1] Electronic spectra from TDDFT and machine learning in chemical space, 
R. Ramakrishnan, M. Hartmann, E. Tapavicza, O. A. von Lilienfeld, J. Chem. Phys. 143, 084111 (2015).

[2] Elucidating an Atmospheric Brown Carbon Species Toward Supplanting Chemical Intuition with
Exhaustive Enumeration and Machine Learning, E. Tapavicza, G. F. von Rudorff, D. O De Haan, M.
Contin, C. George, M. Riva, O A. von Lilienfeld Environ. Sci. Technol. 55 (12), 8447-8457, (2021).

[3] Ab initio simulation of the time-resolved circular dichroism spectrum of provitamin D ring-opening, 
E. Tapavicza, T. Reutershan, T. Thompson, J. Phys. Chem. Lett. 14, 5061-5068, (2023).

[4] Ab initio non-adiabatic molecular dynamics, E. Tapavicza, G. Bellchambers, J. C. Vincent, 
F. Furche, Phys. Chem. Chem. Phys., 15 18336 (2013).

[5] Molecular Dynamics Simulation of Apolipoprotein E3 Lipid Nanodiscs,
P. Allen, V. Benedicto A. C. Smith, A. Abdulhasan, V. Narayanaswami, and E. Tapavicza, 
Biochim. Biophys. Acta Biomembr. 1866, 184230, (2024).

[6] Generating function approach to single vibronic level fluorescence spectra,
E. Tapavicza, J. Phys. Chem. Lett. 10, 60036009, (2019).

[7] Applicability of the thawed Gaussian wavepacket dynamics to the calculation of vibronic spectra 
of molecules with double-well potential energy surfaces, T. Begusic, E. Tapavicza, J. Vanicek, 
J. Chem. Theory Comput. 18 (5), 3065-3074 (2022).

All @ signs were changed to +/- to fight spam. Before you send e-mail, you need to change +/- to @
For example: change joe+/ to
Please let your prospective employer know that you learned about the job from the Computational Chemistry List Job Listing at If you are not interested in this particular position yourself, pass it to someone who might be -- some day they may return the favor.
Modified: Tue Dec 12 23:30:13 2023 GMT
Page accessed 2249 times since Tue Dec 12 23:34:04 2023 GMT