Abril Castro Aguilera

Image of Abril Castro Aguilera
Norwegian version of this page
Room V234A
Visiting address Sem Sælands vei 26 0371 Oslo
Postal address Postboks 1033 0315 Oslo

Academic interests

  • Computational NMR Spectroscopy of Transition-metal complexes.
  • ab-initio Molecular Dynamics Simulations.
  • Two- and four-component Relativistic Quantum Methods.
  • DFT Molecular Modeling.

Personal website: https://abrilccastro.wordpress.com

Higher education and employment history

  • Postdoctoral position at the Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, Norway, 2021.
  • Postdoctoral position in the group of Prof. Oscar Jiménez-Halla, University of Guanajuato, Mexico, 2018.
  • PhD degree in Chemistry, University of Girona, Spain, 2017.
  • Master of Science degree in Chemistry, University of Guanajuato, Mexico, 2012.

Selected Publications

  • A. C. Castro, D. Balcells, M. Repisky, T. Helgaker, M. Cascella, First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics, Inorg. Chem., 2020, 59, 17509.
  • A. C. Castro, A. Romero-Rivera, S. Osuna, K. N. Houk, M. Swart, Computational NMR Spectra of o-Benzyne and Stable Guests and their Hemicarceplexes, Chem. Eur. J., 2020, 26, 2626-2634.
  • A. C. Castro, H. Fliegl, M. Cascella, T. Helgaker, M. Repisky, S. Komorovsky, M. A. Medrano, A. G. Quiroga, M. Swart, Four-component relativistic 31P‑NMR calculations for trans-platinum(II) complexes: Importance of the solvent and dynamics in spectral simulations. Dalton Trans., 2019, 48, 8076-8083.


  • Marie Skłodowska-Curie Actions Individual Fellowship (2019-2021) funded by the European Union’s Framework Programme for Research and Innovation Horizon 2020.
  • National Researcher Level 1 (SNI I) distiction, granted by the National Council of Science and Technology of Mexico (CONACyT), Mexico, 2019
  • National Chemistry Prize awarded by the Mexican Society of Thermodynamics and Center for Research and Advanced Studies (CINVESTAV) for the Best Master thesis in the area of Thermodynamics, Mexico, 2013.


Tags: Computational Chemistry


  • Sojka, Martin; Chyba, Jan; Paul, Shib Shankar; Wawrocka, Karolina; Honigova, Katerina & Cuyacot, Ben Joseph R. [Show all 13 contributors for this article] (2021). Supramolecular coronation of platinum(II) complexes by macrocycles: Structure, relativistic DFT calculations, and biological effects. Inorganic Chemistry. ISSN 0020-1669. doi: 10.1021/acs.inorgchem.1c02467.
  • Castro, Abril C & Swart, Marcel (2020). Recent Advances in Computational NMR Spectrum Prediction. In Wilson, Philippe B. & Grootveld, Martin (Ed.), Computational Techniques for Analytical Chemistry and Bioanalysis. Royal Society of Chemistry (RSC) Publishing. ISSN 978-1-78801-461-8. p. 41–68. doi: 10.1039/9781788015882-00041.
  • Castro, Abril C; Balcells, David; Repisky, Michal; Helgaker, Trygve & Cascella, Michele (2020). First-principles calculation of 1H NMR chemical shifts of complex metal polyhydrides: The essential inclusion of relativity and dynamics. Inorganic Chemistry. ISSN 0020-1669. 59(23), p. 17509–17518. doi: 10.1021/acs.inorgchem.0c02753. Full text in Research Archive
  • Gómez-Alcocer, Fátima; Castro, Abril C.; Jimenez-Halla, J. Oscar C.; Saldaña-Piña, Noe; Basavanag, Murali V. & Báez-García, J. Eduardo [Show all 9 contributors for this article] (2020). Neutral Hexacoordinate Tin(IV) Halide Complexes with 4,4'‐Dimethy‐2,2'‐bipyridine. Zeitschrift für Anorganische und Allgemeines Chemie. ISSN 0044-2313. 646, p. 1274–1280. doi: 10.1002/zaac.202000073. Full text in Research Archive

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Published Mar. 28, 2019 12:12 PM - Last modified Oct. 4, 2021 3:54 PM