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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).

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