Parents

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Lorenz S. Cederbaum grad student 2010 Universität Heidelberg
Horst Köppel grad student 2010 Universität Heidelberg
 (Theoretical studies of multi-state vibronic interactions in some polyatomic molecules.)
Andreas Dreuw post-doc 2010-2012 Goethe-Universität Frankfurt
Anna I. Krylov post-doc 2014-2016 USC

Children

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Luis Itza Vazquez-Salazar grad student 2017-2019 RUG
Florian Felix Mulks post-doc 2019-2019 RUG
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Publications

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Menger MFSJ, Ou Q, Shao Y, et al. (2023) Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase. The Journal of Physical Chemistry. A. 127: 8427-8436
Grigorenko BL, Polyakov IV, Khrenova MG, et al. (2023) Multiscale Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms. Journal of the American Chemical Society. 145: 13204-13214
Cofer-Shabica DV, Menger MFSJ, Ou Q, et al. (2022) INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations. Journal of Chemical Theory and Computation
Giudetti G, Polyakov I, Grigorenko BL, et al. (2022) How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur. Journal of Chemical Theory and Computation
Bruininks BMH, Thie AS, Souza PCT, et al. (2021) Sequential Voxel-Based Leaflet Segmentation of Complex Lipid Morphologies. Journal of Chemical Theory and Computation
Epifanovsky E, Gilbert ATB, Feng X, et al. (2021) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801
Straatsma TP, Broer R, Faraji S, et al. (2020) GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems Journal of Chemical Physics. 152: 64111
Mulks FF, Hashmi ASK, Faraji S. (2020) Sesquicarbene Complexes: Bonding at the Interface Between M–C Single Bonds and M═C Double Bonds Organometallics. 39: 1814-1823
Ryerson JL, Zaykov A, Aguilar Suarez LE, et al. (2019) Structure and photophysics of indigoids for singlet fission: Cibalackrot. The Journal of Chemical Physics. 151: 184903
Moghaddam KG, de Vries AH, Marrink SJ, et al. (2019) Binding of quinazolinones to c-KIT G-quadruplex; an interplay between hydrogen bonding and π-π stacking. Biophysical Chemistry. 253: 106220
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