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The Energetic Origins of Pi-Pi Contacts in Proteins.
Carter-Fenk K, Liu M, Pujal L, Loipersberger M, Tsanai M, Vernon RM, Forman-Kay JD, Head-Gordon M, Heidar-Zadeh F, Head-Gordon T. Carter-Fenk K, et al. Among authors: heidar zadeh f. J Am Chem Soc. 2023 Nov 2;145(45):24836-51. doi: 10.1021/jacs.3c09198. Online ahead of print. J Am Chem Soc. 2023. PMID: 37917924 Free PMC article.
Constrained iterative Hirshfeld charges: A variational approach.
Pujal L, van Zyl M, Vöhringer-Martinez E, Verstraelen T, Bultinck P, Ayers PW, Heidar-Zadeh F. Pujal L, et al. Among authors: heidar zadeh f. J Chem Phys. 2022 May 21;156(19):194109. doi: 10.1063/5.0089466. J Chem Phys. 2022. PMID: 35597660
A benchmark dataset for Hydrogen Combustion.
Guan X, Das A, Stein CJ, Heidar-Zadeh F, Bertels L, Liu M, Haghighatlari M, Li J, Zhang O, Hao H, Leven I, Head-Gordon M, Head-Gordon T. Guan X, et al. Among authors: heidar zadeh f. Sci Data. 2022 May 17;9(1):215. doi: 10.1038/s41597-022-01330-5. Sci Data. 2022. PMID: 35581204 Free PMC article.
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files.
Verstraelen T, Adams W, Pujal L, Tehrani A, Kelly BD, Macaya L, Meng F, Richer M, Hernández-Esparza R, Yang XD, Chan M, Kim TD, Cools-Ceuppens M, Chuiko V, Vöhringer-Martinez E, Ayers PW, Heidar-Zadeh F. Verstraelen T, et al. J Comput Chem. 2021 Mar 5;42(6):458-464. doi: 10.1002/jcc.26468. Epub 2020 Dec 27. J Comput Chem. 2021. PMID: 33368350
27 results