• Nijenborgh4

    9747 AG Groningen


Personal profile


Prof. Shirin Faraji received her PhD (summa cum laude) from Heidelberg University, in the group of Prof. Lorenz Cederbaum under the supervision of Prof. Horst Köppel. In 2010, she joined the group of Prof. Andreas Dreuw in Frankfurt as a postdoctoral researcher. In 2012, this academic momentum has culminated in her being awarded the Elite-Postdoc Program of the Baden-Württemberg Foundation to start her own research group at Heidelberg University.  In 2014 she has been elected as a fellow of the German Academic Exchange Service (DAAD) for visiting scholar in the group of Prof. Anna Krylov at University of Southern California. In 2017, she joined University of Groningen as an Associate Professor 2 and the chair of Theoretical Chemistry at Zernike Institute for Advanced Materials, where she was promoted to Associate Professor 1 in 2020. Her research focuses on the development and application of a hybrid approach for a data-based accelerated excited-state dynamics within quantum mechanics/molecular mechanics framework, using machine learning and method barrowed from the realm of artificial intelligent, to study light-induced processes in complex environments. This is critically important for advancing transformative technologies utilizing light, e.g., solar energy harvesting, photo-pharmacology, and photo-responsive materials. Dr. Faraji has received several prestigious fellowship/awards including German permanent residence permit for high-qualified scientist (2012), Burg Foundation Teaching Award (2015), Robert Bosch Fellowship for Excellence and Leadership Skills for Outstanding Women in Science (2016), and NWO Vidi personal grant (2018). In 2019, she was elected member of the Q-Chem Inc. board of directors, one of the world’s leading quantum chemistry software. Moreover, in 2019, she was inducted into the Young Academy of Groningen (YAG). Dr. Faraji is actively engaged in various (inter)national scientific boards, e.g., YAG (board member), Lorenz Center Chemistry Advisory Board (chair), KNCV-CTC section (secretary and elected to be chair, effective April 2023), NWO-FMC working group (vice-chair), member of the NWO round table chemistry and scientific advisory of the editorial board of Phys. Chem. Chem. Phys. and J. Chem. Theory Comput.

[1] Toyoda, N. Hoang, K. G. Moghaddam, S. Crespi, S. Faraji*, M. S. Pschenichnikov*, B. L. Feringa* (2022), “Synergistic Interplay between Photoisomerization and Photoluminescence in a Light-Driven Rotary Molecular Motor”, Nat. Commun., 13, 5765.

This synergized “in principle” and “in practice” approach to study the new generation of dual functional molecular motors not only highlights the essential interplay between theoretical and experimental studies but also emphasize on the role of our concrete theoretical supports that allowed experimentalist to unambiguously put various pieces of the in-hand scientific puzzle together.


[2] Epifanovsky, E., (>200 authors), S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, and A. I. Krylov (2021). “Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package”  Chem. Phys., 155(8), 084801.

In 2019, in recognition of my leadership including a wealth of exciting new developments and ideas I was elected to join the Board of Directors of Q-Chem Inc., a company that maintains and supports the large and vibrant scientific community of the developers (> 300 developers all over the world) and 631 citations alone in 2021, where I am listed as senior author among more than 200 authors.

[3] E. Aguilar Suarez, C. De Graaf, S. Faraji* (2021), “Influence of the crystal packing insinglet fission: onestep beyond the gas phase approximation”, Phys. Chem. Chem. Phys., 23(26), 14113.

In this paper, for the first time, we go beyond gas phase dimer model to study singlet fission, a multiexciton generation process, that has the potential to enhance the performance of solar cells. Our results highlights that the character of the excites states and the corresponding electronic couplings depend strongly both on the relative orientation of the dimmers within the crystal as well as and the electrostatic effect of the surrounding crystal. The paper was recognized by the editor as PCCP HOT Article and offered the PCCP front cover.

Collaborations and top research areas from the last five years

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