From: jobs at ccl.net (do not send your application there!!!)
To: jobs at ccl.net
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+/-gmail.com. References: [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).NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!