Research output per year
Research output per year
Network
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
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An X-ray spectroscopy study of structural stability of superhydrogenated pyrene derivatives
Huo, Y., Espinoza Cangahuala, M., Zamudio-Bayer, V., Goulart, M., Kubin, M., Timm, M., Lau, J. T., Issendorff, B. V., Hoekstra, R., Faraji, S. & Schlathölter, T., Jul-2023, In: Monthly Notices of the Royal Astronomical Society. 523, 1, p. 865-875 11.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile3 Downloads (Pure) -
HOAX: A hyperparameter optimisation algorithm explorer for neural networks
Thie, A., Menger, M. F. S. J. & Faraji, S., 2-Feb-2023, (E-pub ahead of print) In: Molecular Physics. 13 p., e2172732.Research output: Contribution to journal › Article › Academic › peer-review
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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
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
Open AccessFile2 Citations (Scopus)32 Downloads (Pure) -
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
Open AccessFile2 Citations (Scopus)25 Downloads (Pure) -
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
Open AccessFile1 Citation (Scopus)9 Downloads (Pure)
Datasets
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CCDC 2158217: Experimental Crystal Structure Determination
Toyoda, R. (Contributor), Hoang, N. V. (Contributor), Moghaddam, K. G. (Contributor), Crespi, S. (Contributor), Pooler, D. (Contributor), Faraji, S. (Contributor), Pchenitchnikov, M. (Contributor) & Feringa, B. L. (Contributor), Cambridge Crystallographic Data Centre, 13-Mar-2022
DOI: 10.5517/ccdc.csd.cc2bfsxh
Dataset
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HOAX: a hyperparameter optimisation algorithm explorer for neural networks
Thie, A. (Creator), Menger, M. F. S. J. (Creator) & Faraji, S. (Creator), Taylor & Francis Group, 3-Feb-2023
DOI: 10.6084/m9.figshare.22003788.v1
Dataset
Press/Media
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AI reduces computational time required to study fate of molecules exposed to light
07/12/2020
1 Media contribution
Press/Media: Other › Popular
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AI reduces computational time required to study fate of molecules exposed to light
01/12/2020
1 Media contribution
Press/Media: Other › Popular