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Practical matters How to find us S.S. (Shirin) Faraji, Prof Dr

S.S. (Shirin) Faraji, Prof Dr

S.S. (Shirin) Faraji, Prof Dr

Faculty of Science and Engineering

Telephone:

+31 50 36 34373 (Office)

+31 50 36 34440 (Secretary)

E-mail:

s.s.faraji rug.nl

Homepage ORCID Research Portal

Publications

How Reproducible Are QM/MM Simulations?: Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur

Giudetti, G. , Polyakov, I. , Grigorenko, B. L. , Faraji, S. , Nemukhin, A. V. & Krylov, A. I. , 9-Aug-2022 , In: Journal of Chemical Theory and Computation. 18 , 8 , p. 5056–5067 12 p.

Research output: Contribution to journal › Article › Academic › peer-review

INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations

Cofer-Shabica, D. V. , Menger, M. F. S. J. , Ou, Q. , Shao, Y. , Subotnik, J. E. & Faraji, S. , 9-Aug-2022 , In: Journal of Chemical Theory and Computation. 18 , 8 , p. 4601-4614 14 p.

Research output: Contribution to journal › Article › Academic › peer-review

Intramolecular hydrogen transfer in DNA induced by site-selective resonant core excitation

Wang, X. , Rathnachalam, S. , Zamudio-Bayer, V. , Bijlsma, K. , Li, W. , Hoekstra, R. , Kubin, M. , Timm, M. , von Issendorff, B. , Lau, J. T. , Faraji, S. & Schlathölter, T. , 2022 , In: PPCP : Physical Chemistry Chemical Physics. 24 , 13 , p. 7815-7825 11 p.

Research output: Contribution to journal › Article › Academic › peer-review

Providing theoretical insight into the role of symmetry in the photoisomerization mechanism of a non-symmetric dithienylethene photoswitch

Salazar, E. , Reinink, S. & Faraji, S. , 2-May-2022 , In: PPCP : Physical Chemistry Chemical Physics. 24 , 19 , p. 11592-11602 11 p.

Research output: Contribution to journal › Article › Academic › peer-review

Soft-x-ray spectroscopy of coronene plus and (coronene plus H) plus cations: The influence of hydrogenation on electronic structure and photofragmentation

Huo, Y. , Cangahuala, M. K. E. , Goulart, M. , Zamudio-Bayer, V. , Kubin, M. , Timm, M. , Lau, J. T. , Von Issendorff, B. , Hoekstra, R. , Faraji, S. & Schlathölter, T. , Dec-2022 , In: Physical Review A - Atomic, Molecular, and Optical Physics. 106 , 6 , 11 p. , 063104.

Research output: Contribution to journal › Article › Academic › peer-review

Synergistic interplay between photoisomerization and photoluminescence in a light-driven rotary molecular motor

Toyoda, R. , Hoang, N. V. , Moghaddam, K. G. , Crespi, S. , Pooler, D. R. S. , Faraji, S. , Pshenichnikov, M. S. & Feringa, B. L. , Dec-2022 , In: Nature Communications. 13 , 1 , 9 p. , 5765.

Research output: Contribution to journal › Article › Academic › peer-review

Binding of azobenzene and p-diaminoazobenzene to the human voltage-gated sodium channel Nav1.4

Palmisano, V. F. , Gómez-Rodellar, C. , Pollak, H. , Cárdenas, G. , Corry, B. , Faraji, S. & Nogueira, J. J. , 7-Feb-2021 , In: PPCP : Physical Chemistry Chemical Physics. 23 , 5 , p. 3552-3564 13 p.

Research output: Contribution to journal › Article › Academic › peer-review

Influence of the crystal packing in singlet fission: One step beyond the gas phase approximation

Aguilar Suarez, L. E. , de Graaf, C. & Faraji, S. , 21-Jul-2021 , In: PPCP : Physical Chemistry Chemical Physics. 23 , 26 , p. 14113–14534

Research output: Contribution to journal › Article › Academic › peer-review

Influence of the Environment on Shaping the Absorption of Monomeric Infrared Fluorescent Proteins

Rathnachalam, S. , Menger, M. F. S. J. & Faraji, S. , 11-Mar-2021 , In: The Journal of Physical Chemistry. B: Materials, Surfaces, Interfaces, & Biophysical. 125 , 9 , p. 2231–2240

Research output: Contribution to journal › Article › Academic › peer-review

Q-Force: Quantum Mechanically Augmented Molecular Force Fields

Sami, S. , Menger, M. F. S. J. , Faraji, S. , Broer, R. & Havenith, R. W. A. , 10-Aug-2021 , In: Journal of Chemical Theory and Computation. 17 , 8 , p. 4946–4960 15 p.

Research output: Contribution to journal › Article › Academic › peer-review

All (55) publications

Press/media

AI reduces computational time required to study fate of molecules exposed to light

Shirin Faraji

07/12/2020

Press/Media: Other › Popular

AI reduces computational time required to study fate of molecules exposed to light

Shirin Faraji

01/12/2020

Press/Media: Other › Popular

All (2) press/media

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