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Shirin Faraji

university of groningen

23H-index
127Paper Count
2.6KCitation Count
Published Papers 38
Publication Date
Photo-Modulated Proton Transport in Merocyanine Metastable-State Photoacid Based Polymers
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IF12.1
err2026-02-25
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errOAAI
errGianni Pacella; Mira Kim; Rachael Hannah; Ryan C. Chiechi; Shirin Faraji; Giuseppe Portale
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The role of electron spin in molecular photochemical and photophysical processes: theory and experiment
err2025-10-31
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PREAI
errShirin Faraji; Martin Kleinschmidt; Bernd Engels; Andreas Dreuw
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Implementation of quasiclassical mapping approaches for nonadiabatic molecular dynamics in the PySurf package
err2025-08-11
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errOAAI
errDavid Picconi; Maximilian Friedrich S. J. Menger; Elisa Palacino-González; Edison Xavier Salazar; Shirin Faraji
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Harnessing Negative Photochromism in Styryl Cyanines for Light-Modulated Proton Transport
err2025-05-16
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PREAI
errGianni Pacella; Maria Nabatova; Yuxuan Zhang; David Picconi; Roza R. Weber; Shirin Faraji; Giuseppe Portale
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Chiral molecule candidates for trapped ion spectroscopy by ab initio calculations: From state preparation to parity violation
err2023-09-19
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errOAAI
errLandau, Arie; Eduardus, Doron; Behar, Doron; Wallach, Eliana Ruth; Pasteka, Lukas F.; Faraji, Shirin; Borschevsky, Anastasia; Shagam, Yuval
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Multiscale Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms
err2023-06-09
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errOAAI
errGrigorenko, Bella L.; Polyakov, Igor V.; Khrenova, Maria G.; Giudetti, Goran; Faraji, Shirin; Krylov, Anna I.; Nemukhin, Alexander V.
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An X-ray spectroscopy study of structural stability of superhydrogenated pyrene derivatives
err2023-05-08
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errOAAI
errHuo, Yining; Cangahuala, Monica K. Espinoza; Zamudio-Bayer, Vicente; Goulart, Marcelo; Kubin, Markus; Timm, Martin; Lau, J. Tobias; von Issendorff, Bernd; Hoekstra, Ronnie; Faraji, Shirin; Schlatholter, Thomas
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Large vibrationally induced parity violation effects in CHDBrI+
err2023-01-01
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errOAAI
errEduardus; Shagam, Yuval; Landau, Arie; Faraji, Shirin; Schwerdtfeger, Peter; Borschevsky, Anastasia; Pasteka, Lukas F.
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Synergistic interplay between photoisomerization and photoluminescence in a light-driven rotary molecular motor
err2022-09-30
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errOAAI
errToyoda, Ryojun; Hoang, Nong V.; Moghaddam, Kiana Gholamjani; Crespi, Stefano; Pooler, Daisy R. S.; Faraji, Shirin; Pshenichnikov, Maxim S.; Feringa, Ben L.
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INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations
err2022-07-28
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errOAAI
errCofer-Shabica, D. Vale; Menger, Maximilian F. S. J.; Ou, Qi; Shao, Yihan; Subotnik, Joseph E.; Faraji, Shirin
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How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur
err2022-07-07
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errOAAI
errGiudetti, Goran; Polyakov, Igor; Grigorenko, Bella L.; Faraji, Shirin; Nemukhin, Alexander V.; Krylov, Anna I.
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Sequential Voxel-Based Leaflet Segmentation of Complex Lipid Morphologies
err2021-10-05
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errOAAI
errBruininks, Bart M. H.; Thie, Albert S.; Souza, Paulo C. T.; Wassenaar, Tsjerk A.; Faraji, Shirin; Marrink, Siewert J.
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
err2021-08-23
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errOAAI
errEpifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian; Lee, Joonho; Mao, Yuezhi; Mardirossian, Narbe; Pokhilko, Pavel; White, Alec F.; Coons, Marc P.; Dempwolff, Adrian L.; Gan, Zhengting; Hait, Diptarka; Horn, Paul R.; Jacobson, Leif D.; Kaliman, Ilya; Kussmann, Jorg; Lange, Adrian W.; Lao, Ka Un; Levine, Daniel S.; Liu, Jie; McKenzie, Simon C.; Morrison, Adrian F.; Nanda, Kaushik D.; Plasser, Felix; Rehn, Dirk R.; Vidal, Marta L.; You, Zhi-Qiang; Zhu, Ying; Alam, Bushra; Albrecht, Benjamin J.; Aldossary, Abdulrahman; Alguire, Ethan; Andersen, Josefine H.; Athavale, Vishikh; Barton, Dennis; Begam, Khadiza; Behn, Andrew; Bellonzi, Nicole; Bernard, Yves A.; Berquist, Eric J.; Burton, Hugh G. A.; Carreras, Abel; Carter-Fenk, Kevin; Chakraborty, Romit; Chien, Alan D.; Closser, Kristina D.; Cofer-Shabica, Vale; Dasgupta, Saswata; de Wergifosse, Marc; Deng, Jia; Diedenhofen, Michael; Do, Hainam; Ehlert, Sebastian; Fang, Po-Tung; Fatehi, Shervin; Feng, Qingguo; Friedhoff, Triet; Gayvert, James; Ge, Qinghui; Gidofalvi, Gergely; Goldey, Matthew; Gomes, Joe; Gonzalez-Espinoza, Cristina E.; Gulania, Sahil; Gunina, Anastasia O.; Hanson-Heine, Magnus W. D.; Harbach, Phillip H. P.; Hauser, Andreas; Herbst, Michael F.; Vera, Mario Hernandez; Hodecker, Manuel; Holden, Zachary C.; Houck, Shannon; Huang, Xunkun; Hui, Kerwin; Huynh, Bang C.; Ivanov, Maxim; Jasz, Adam; Ji, Hyunjun; Jiang, Hanjie; Kaduk, Benjamin; Kaehler, Sven; Khistyaev, Kirill; Kim, Jaehoon; Kis, Gergely; Klunzinger, Phil; Koczor-Benda, Zsuzsanna; Koh, Joong Hoon; Kosenkov, Dimitri; Koulias, Laura; Kowalczyk, Tim; Krauter, Caroline M.; Kue, Karl; Kunitsa, Alexander; Kus, Thomas; Ladjanszki, Istvan; Landau, Arie; Lawler, Keith, V; Lefrancois, Daniel; Lehtola, Susi; Li, Run R.; Li, Yi-Pei; Liang, Jiashu; Liebenthal, Marcus; Lin, Hung-Hsuan; Lin, You-Sheng; Liu, Fenglai; Liu, Kuan-Yu; Loipersberger, Matthias; Luenser, Arne; Manjanath, Aaditya; Manohar, Prashant; Mansoor, Erum; Manzer, Sam F.; Mao, Shan-Ping; Marenich, Aleksandr, V; Markovich, Thomas; Mason, Stephen; Maurer, Simon A.; McLaughlin, Peter F.; Menger, Maximilian F. S. J.; Mewes, Jan-Michael; Mewes, Stefanie A.; Morgante, Pierpaolo; Mullinax, J. Wayne; Oosterbaan, Katherine J.; Paran, Garrette; Paul, Alexander C.; Paul, Suranjan K.; Pavosevic, Fabijan; Pei, Zheng; Prager, Stefan; Proynov, Emil, I; Rak, Adam; Ramos-Cordoba, Eloy; Rana, Bhaskar; Rask, Alan E.; Rettig, Adam; Richard, Ryan M.; Rob, Fazle; Rossomme, Elliot; Scheele, Tarek; Scheurer, Maximilian; Schneider, Matthias; Sergueev, Nickolai; Sharada, Shaama M.; Skomorowski, Wojciech; Small, David W.; Stein, Christopher J.; Su, Yu-Chuan; Sundstrom, Eric J.; Tao, Zhen; Thirman, Jonathan; Tornai, Gabor J.; Tsuchimochi, Takashi; Tubman, Norm M.; Veccham, Srimukh Prasad; Vydrov, Oleg; Wenzel, Jan; Witte, Jon; Yamada, Atsushi; Yao, Kun; Yeganeh, Sina; Yost, Shane R.; Zech, Alexander; Zhang, Igor Ying; Zhang, Xing; Zhang, Yu; Zuev, Dmitry; Aspuru-Guzik, Alan; Bell, Alexis T.; Besley, Nicholas A.; Bravaya, Ksenia B.; Brooks, Bernard R.; Casanova, David; Chai, Jeng-Da; Coriani, Sonia; Cramer, Christopher J.; Cserey, Gyorgy; DePrince, A. Eugene, III; DiStasio, Robert A., Jr.; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Goddard, William A., III; Hammes-Schiffer, Sharon; Head-Gordon, Teresa; Hehre, Warren J.; Hsu, Chao-Ping; Jagau, Thomas-C; Jung, Yousung; Klamt, Andreas; Kong, Jing; Lambrecht, Daniel S.; Liang, WanZhen; Mayhall, Nicholas J.; McCurdy, C. William; Neaton, Jeffrey B.; Ochsenfeld, Christian; Parkhill, John A.; Peverati, Roberto; Rassolov, Vitaly A.; Shao, Yihan; Slipchenko, Lyudmila, V; Stauch, Tim; Steele, Ryan P.; Subotnik, Joseph E.; Thom, Alex J. W.; Tkatchenko, Alexandre; Truhlar, Donald G.; Van Voorhis, Troy; Wesolowski, Tomasz A.; Whaley, K. Birgitta; Woodcock, H. Lee, III; Zimmerman, Paul M.; Faraji, Shirin; Gill, Peter M. W.; Head-Gordon, Martin; Herbert, John M.; Krylov, Anna, I
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Q-Force: Quantum Mechanically Augmented Molecular Force Fields
err2021-07-12
err38
errOAAI
errSami, Selim; Menger, Maximilian F. S. J.; Faraji, Shirin; Broer, Ria; Havenith, Remco W. A.
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