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Research Zernike (ZIAM) Theoretical Chemistry Faraji Group

Publications

2020

Straatsma, T. P., Broer, R., Faraji, S., Havenith, R. W. A., Suarez, L. E. A., Kathir, R. K., ... de Graaf, C. (2020). GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems. The Journal of Chemical Physics, 152(6), [064111]. https://doi.org/10.1063/1.5141358
Golkaram, M., Portale, G., Mulder, P., Maniar, D., Faraji, S., & Loos, K. (2020). Order-disorder transition in supramolecular polymer combs/brushes with polymeric side chains. Polymer Chemistry, 11(15), 2749-2760. https://doi.org/10.1039/c9py01915d
Mulks, F. F., Hashmi, A. S. K., & Faraji, S. (2020). Sesquicarbene Complexes: Bonding at the Interface Between M-C Single Bonds and M=C Double Bonds. Organometallics, 39(10), 1814-1823. https://doi.org/10.1021/acs.organomet.0c00102
Suarez, L. E. A., Menger, M. F. S. J., & Faraji, S. (2020). Singlet fission in tetracene: An excited state analysis. Molecular Physics, [e1769870]. https://doi.org/10.1080/00268976.2020.1769870
Barakat, F., Laref, A., AlSalhi, M., & Faraji, S. (2020). The impact of anion elements on the engineering of the electronic and T optical characteristics of the two dimensional monolayer janus MoSSe for nanoelectronic device applications. Results in Physics, 18, [ 103284]. https://doi.org/10.1016/j.rinp.2020.103284
Salazar, E., & Faraji, S. (2020). Theoretical study of cyclohexadiene/hexatriene photochemical interconversion using spin-Flip time-Dependent density functional theory. Molecular Physics, [1764120]. https://doi.org/10.1080/00268976.2020.1764120

2019

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. https://doi.org/10.1039/c8cp06527f
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]. https://doi.org/10.1016/j.bpc.2019.106220
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. https://doi.org/10.1016/bs.aiq.2019.05.004
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. https://doi.org/10.1021/acs.jpcc.9b05889
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]. https://doi.org/10.1063/1.5121863
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. https://doi.org/10.1021/acsomega.9b02126

2018

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]. https://doi.org/10.1063/1.5009433
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. https://doi.org/10.1016/bs.arcc.2018.06.003
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. https://doi.org/10.1002/chem.201704652

2017

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. https://doi.org/10.1111/php.12679

2016

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. https://doi.org/10.1002/anie.201511950

2015

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. https://doi.org/10.1002/marc.201400562
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. https://doi.org/10.1021/acs.jpcb.5b07724

2014

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. https://doi.org/10.1146/annurev-physchem-040513-103626
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. https://doi.org/10.1016/j.comptc.2014.04.003

2013

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. https://doi.org/10.1039/c3cp53313a
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. https://doi.org/10.1021/jp401662z
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. https://doi.org/10.1021/jz400104h
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. https://doi.org/10.1002/cphc.201300223

2012

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]. https://doi.org/10.1063/1.4755372
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]. https://doi.org/10.1063/1.4746159
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. https://doi.org/10.1021/jz201587v

2011

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]. https://doi.org/10.1063/1.3651536
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.

2009

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. https://doi.org/10.1007/978-3-642-03432-9_9

2008

Faraji, S., & Koeppel, H. (2008). Multistate vibronic interactions in difluorobenzene radical cations. I. Electronic structure calculations. Journal of Chemical Physics, 129(7), [074310]. https://doi.org/10.1063/1.2958915
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]. https://doi.org/10.1063/1.2958918
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. https://doi.org/10.1007/s00706-007-0744-9
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. https://doi.org/10.1016/j.chemphys.2007.10.006
Last modified:06 March 2017 4.30 p.m.