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Multiscale approach to electron transport dynamics.
Bustamante CM, Ramírez FF, Sánchez CG, Scherlis DA. Bustamante CM, et al. Among authors: ramirez ff. J Chem Phys. 2019 Aug 28;151(8):084105. doi: 10.1063/1.5112372. J Chem Phys. 2019. PMID: 31470704
Electron transport in real time from first-principles.
Morzan UN, Ramírez FF, González Lebrero MC, Scherlis DA. Morzan UN, et al. Among authors: ramirez ff. J Chem Phys. 2017 Jan 28;146(4):044110. doi: 10.1063/1.4974095. J Chem Phys. 2017. PMID: 28147541
Spectroscopy in Complex Environments from QM-MM Simulations.
Morzan UN, Alonso de Armiño DJ, Foglia NO, Ramírez F, González Lebrero MC, Scherlis DA, Estrin DA. Morzan UN, et al. Chem Rev. 2018 Apr 11;118(7):4071-4113. doi: 10.1021/acs.chemrev.8b00026. Epub 2018 Mar 21. Chem Rev. 2018. PMID: 29561145
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance.
Huber SP, Zoupanos S, Uhrin M, Talirz L, Kahle L, Häuselmann R, Gresch D, Müller T, Yakutovich AV, Andersen CW, Ramirez FF, Adorf CS, Gargiulo F, Kumbhar S, Passaro E, Johnston C, Merkys A, Cepellotti A, Mounet N, Marzari N, Kozinsky B, Pizzi G. Huber SP, et al. Among authors: ramirez ff. Sci Data. 2020 Sep 8;7(1):300. doi: 10.1038/s41597-020-00638-4. Sci Data. 2020. PMID: 32901044 Free PMC article.