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Multiscale approach to electron transport dynamics.
J Chem Phys. 2019 Aug 28;151(8):084105. doi: 10.1063/1.5112372.
J Chem Phys. 2019.
PMID: 31470704
Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework.
Morzan UN, Ramírez FF, Oviedo MB, Sánchez CG, Scherlis DA, Lebrero MC.
Morzan UN, et al. Among authors: ramirez ff.
J Chem Phys. 2014 Apr 28;140(16):164105. doi: 10.1063/1.4871688.
J Chem Phys. 2014.
PMID: 24784251
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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
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Transport and Spectroscopy in Conjugated Molecules: Two Properties and a Single Rationale.
Ramirez FF, Bustamente CM, González Lebrero MC, Scherlis DA.
Ramirez FF, et al.
J Chem Theory Comput. 2020 May 12;16(5):2930-2940. doi: 10.1021/acs.jctc.9b01122. Epub 2020 Apr 20.
J Chem Theory Comput. 2020.
PMID: 32259442
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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
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High-precision laser spectroscopy of the CO A(1)Π - X(1)Σ(+) (2,0), (3,0), and (4,0) bands.
Niu ML, Ramirez F, Salumbides EJ, Ubachs W.
Niu ML, et al.
J Chem Phys. 2015 Jan 28;142(4):044302. doi: 10.1063/1.4906244.
J Chem Phys. 2015.
PMID: 25637982
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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.
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