Abril Castro Aguilera

Forsker - Hylleraas-senteret
Bilde av Abril Castro Aguilera
English version of this page
Brukernavn
Besøksadresse Sem Sælands vei 26 0371 Oslo
Postadresse 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.

Awards

  • 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.

Publikasjoner

Se alle arbeider i Cristin

  • Castro, Abril C. (2022). Computational NMR Spectroscopy of Complex Systems: The role of Relativity, Solvent, and Dynamics.
  • Luthra, Mahika; Nova, Ainara; Balcells, David & Castro, Abril C (2022). Mechanistic Insight into Electrocatalytic CO2 Reduction with Mn Bipyride complexes using Ab-Initio MD and Static DFT.
  • Luthra, Mahika; Nova, Ainara; Castro, Abril C & Balcells, David (2021). Mechanistic Insight into the Electrochemical Reduction of CO2 using Homogenous Molecular Catalysts.
  • Castro, Abril C (2021). Métodos Computacionales Aplicados a Espectroscopia de RMN de Complejos Metálicos.
  • Castro, Abril C (2021). Computational Methods applied to NMR Spectroscopy of Transition-metal Complexes.
  • Castro, Abril C (2021). Relativity and Dynamic effects in Computational NMR Spectroscopy of Transition-Metal Complexes (ReaDy-NMR).
  • Castro, Abril C (2021). Relativity and Dynamics in Computational NMR Spectroscopy.
  • Castro, Abril C (2020). First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Poly- hydrides — The Essential Inclusion of Relativity and Dynamics.
  • Castro, Abril C (2019). Relativistic and Dynamic effects in Computational 1H-NMR Spectroscopy of Iridium Polyhydride complexes.
  • Castro, Abril C (2019). Relativistic and Dynamic effects in 1H-NMR chemical shift calculations of Iridium Polyhydride clusters.

Se alle arbeider i Cristin

Publisert 28. mars 2019 12:07 - Sist endret 4. okt. 2021 15:53