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ResearchZernike (ZIAM)Theoretical ChemistryFaraji Group



Ryerson, J. L., Zaykov, A., Aguilar Suarez, L. E., Havenith, R. W. A., Stepp, B. R., Dron, P. I., ... Johnson, J. C. (2019). Structure and photophysics of indigoids for singlet fission: Cibalackrot. The Journal of Chemical Physics, 151(18), [184903].
Kumar, S., Soni, S., Leach, I., Faraji, S., Feringa, B. L., Rudolf, P., & Chiechi, R. C. (2019). Eliminating Fatigue in Surface-Bound Spiropyrans. The Journal of Physical Chemistry. C: Nanomaterials and Interfaces, 123(42), 25908-25914.
Gholamjani Moghaddam, K., de Vries, A., Marrink, S. J., & Faraji, S. (2019). Binding of quinazolinones to c-KIT G-quadruplex; an interplay between hydrogen bonding and π-π stacking. Biophysical Chemistry, 253, [106220].
Sen, R., Dreuw, A., & Faraji, S. (2019). Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials. Physical Chemistry Chemical Physics, 21(7), 3683-3694.
Aguilar Suarez, L. E., Kathir, R. K., Siagri, E., Havenith, R. W. A., & Faraji, S. (2019). Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach. Adv. in Quantum Chem., 79, 263-287.
Golkaram, M., Boetje, L., Dong, J., Aguilar Suarez, L., Fodor, C., Maniar, D., ... Loos, K. (2019). Supramolecular Mimic for Bottlebrush Polymers in Bulk. ACS Omega, 4(15), 16481-16492.


Faraji, S., Matsika, S., & Krylov, A. I. (2018). Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods. Journal of Chemical Physics, 148(4), [044103].
Mulks, F. F., Faraji, S., Rominger, F., Dreuw, A., & Hashmi, A. S. K. (2018). Highly Strained Organogold Complexes and Their Gold- or Rhodium-Catalyzed Isomerizations. Chemistry, 24(1), 71-76.
Straatsma, T. P., Broer, R., Faraji, S., & Havenith, R. W. A. (2018). GronOR Nonorthogonal Configuration Interaction Calculations at Exascale. Annual Reports in Computational Chemistry, 14, 77-91.


Faraji, S., & Dreuw, A. (2017). Insights into Light-driven DNA Repair by Photolyases: Challenges and Opportunities for Electronic Structure Theory. Photochemistry and Photobiology, 93(1), 37-50.


Faraji, S., Zhong, D., & Dreuw, A. (2016). Characterization of the Intermediate in and Identification of the Repair Mechanism of (6-4) Photolesions by Photolyases. Angewandte Chemie - International Edition, 55(17), 5175-5178.


Faraji, S., & Krylov, A. I. (2015). On the Nature of an Extended Stokes Shift in the mPlum Fluorescent Protein. The Journal of Physical Chemistry. B: Materials, Surfaces, Interfaces, & Biophysical, 119(41), 13052-13062.
Schelkle, K. M., Becht, S., Faraji, S., Petzoldt, M., Muellen, K., Buckup, T., ... Hamburger, M. (2015). Emission Turn-On and Solubility Turn-Off in Conjugated Polymers: One- and Two-Photon-Induced Removal of Fluorescence-Quenching Solubilizing Groups. Macromolecular Rapid Communications, 36(1), 31-37.


Faraji, S., & Dreuw, A. (2014). Physicochemical Mechanism of Light-Driven DNA Repair by (6-4) Photolyases. In MA. Johnson, & TJ. Martinez (Eds.), ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 65 (Vol. 65, pp. 275-292). (Annual Review of Physical Chemistry; Vol. 65). Annual Reviews.
Fletcher, K., Dreuw, A., & Faraji, S. (2014). Potential energy surfaces and approximate kinetic model for the excited state dynamics of Pigment Yellow 101. Computational and Theoretical Chemistry, 1040-1041, 177-185.


Faraji, S., Groenhof, G., & Dreuw, A. (2013). Combined QM/MM Investigation on the Light-Driven Electron-Induced Repair of the (6-4) Thymine Dimer Catalyzed by DNA Photolyase. The Journal of Physical Chemistry. B: Materials, Surfaces, Interfaces, & Biophysical, 117(35), 10071-10079.
Faraji, S., Wirz, L., & Dreuw, A. (2013). Quantum Chemical Study of the Enzymatic Repair of T(6-4)C/C(6-4)T UV-Photolesions by DNA Photolyases. Chemphyschem, 14(12), 2817-2824.
Harbach, P. H. P., Schneider, M., Faraji, S., & Dreuw, A. (2013). Intermolecular Coulombic Decay in Biology: The Initial Electron Detachment from FADH(-) in DNA Photolyases. The Journal of Physical Chemistry Letters, 4(6), 943-949.
Dreuw, A., & Faraji, S. (2013). A quantum chemical perspective on (6-4) photolesion repair by photolyases. PPCP : Physical Chemistry Chemical Physics, 15(46), 19957-19969.


Faraji, S., & Koeppel, H. (2012). Multi-state vibronic interactions in the 1,2,3-trifluorobenzene radical cation. Journal of Chemical Physics, 137(22), [ARTN 22A531].
Meng, Q., Faraji, S., Vendrell, O., & Meyer, H-D. (2012). Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method. Journal of Chemical Physics, 137(13), [134302].
Faraji, S., & Dreuw, A. (2012). Proton-Transfer-Steered Mechanism of Photo lesion Repair by (6-4)-Photolyases. The Journal of Physical Chemistry Letters, 3(2), 227-230.


Faraji, S., Vazdar, M., Reddy, V. S., Eckert-Maksic, M., Lischka, H., & Koeppel, H. (2011). Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole. Journal of Chemical Physics, 135(15), [154310].
Faraji, S., Gomez-Carasco, S., & Köppel, H. (2011). Multi-State Vibronic Dynamics and Multiple Conical Intersections. In W. Domcke, D. R. Yarkony, & H. Köppel (Eds.), Conical Intersections: Theory, Computation and Experiment (Vol. 17, pp. 249-300). Word Scientific, Advanced series in physical chemistry.


Faraji, S., Gindensperger, E., & Köppel, H. (2009). Multi-Mode Jahn-Teller and Pseudo-Jahn-Teller Eects in Benzenoid Cations. In H. Köppel, D. R. Yarkony, & H. Barentzen (Eds.), The Jahn-Teller Efffect: Fundamentals and Implications for Physics and Chemistry (Vol. 97, pp. 239-276). (Springer Series in Chemical Physics; Vol. 97). Heidelberg: Springer Verlag.


Faraji, S., & Koeppel, H. (2008). Multistate vibronic interactions in difluorobenzene radical cations. I. Electronic structure calculations. Journal of Chemical Physics, 129(7), [074310].
Faraji, S., Meyer, H-D., & Koeppel, H. (2008). Multistate vibronic interactions in difluorobenzene radical cations. II. Quantum dynamical simulations. Journal of Chemical Physics, 129(7), [074311].
Faraji, S., Koeppel, H., Eisfeld, W., & Mahapatra, S. (2008). Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3. Chemical Physics, 347(1-3), 110-119.
Hashemianzadeh, S. M., Faraji, S., Amin, A. H., & Ketabi, S. (2008). Theoretical study of the interactions between isolated DNA bases and various groups IA and IIA metal ions by Ab initio calculations. Monatshefte fur chemie, 139(2), 89-100.
Last modified:06 March 2017 4.30 p.m.