Abril Castro Aguilera

Researcher - Hylleraas Centre for Quantum Molecular Sciences

Norwegian version of this page

Email a.c.aguilera@kjemi.uio.no

Room V234A

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Visiting address Sem Sælands vei 26 0371 Oslo

Postal address Postboks 1033 0315 Oslo

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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.

Tags: Computational Chemistry

van der Westhuizen, Danielle; Castro, Abril C; Hazari, Nilay & Gevorgyan, Ashot (2023). Bulky, electron-rich, renewable: analogues of Beller's phosphine for cross-couplings. Catalysis Science & Technology. ISSN 2044-4753. doi: 10.1039/d3cy01375h. Full text in Research Archive
de Giovanetti, Marinella; Eliasson, Sondre Hilmar Hopen; Castro, Abril C; Eisenstein, Odile & Cascella, Michele (2023). Morphological Plasticity of LiCl Clusters Interacting with Grignard Reagent in Tetrahydrofuran. Journal of the American Chemical Society. ISSN 0002-7863. 145(30), p. 16305–16309. doi: 10.1021/jacs.3c04238. Full text in Research Archive
Castro, Abril C; Cascella, Michele; Perutz, Robin N.; Raynaud, Christophe & Eisenstein, Odile (2023). Solid-State 19F NMR Chemical Shift in Square-Planar Nickel-Fluoride Complexes Linked by Halogen Bonds. Inorganic Chemistry. ISSN 0020-1669. 62(12), p. 4835–4846. doi: 10.1021/acs.inorgchem.2c04063. Full text in Research Archive
Hong, Wanwan; Luthra, Mahika; Jakobsen, Joakim B.; Madsen, Monica R.; Castro, Abril C & Hammershøj, Hans Christian D. [Show all 11 contributors for this article] (2023). Exploring the Parameters Controlling Product Selectivity in Electrochemical CO<inf>2</inf> Reduction in Competition with Hydrogen Evolution Employing Manganese Bipyridine Complexes. ACS Catalysis. ISSN 2155-5435. p. 3109–3119. doi: 10.1021/acscatal.2c05951. Full text in Research Archive
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. 60, p. 17911–17925. doi: 10.1021/acs.inorgchem.1c02467. Full text in Research Archive
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

View all works in Cristin

Guerrero Cruz, Jose Alberto; Tilset, Mats & Castro, Abril C (2023). Molecular approach to the 195Pt NMR chemical shifts of square-planar Pt(II) complexes with diimine ancillary ligands.
Guerrero Cruz, Jose Alberto; Tilset, Mats & Castro, Abril C (2023). Understanding Electronic Properties of Pt(II) Complexes via 195Pt NMR Chemical Shifts.
Guerrero, Jose Alberto Cruz; Tilset, Mats & Castro, Abril C (2022). The influence of substituents and the environment on the 195Pt NMR chemical shifts of square-planar Pt complexes with ancillary ligands . Show summary
Abstract. The modelling of NMR parameters in transition-metal complexes is challenging due to the extreme sensitivity to relativistic and solvent effects. In this work we are modeling the 195Pt NMR chemical shifts in a series of Pt(II) complexes with diimine ancillary ligands, where the goal is to explore the substituent effects of the ancillary ligands on the 195Pt chemical shifts. The analysis at the relativistic 2c-ZORA/COSMO level is used to gain further insight into the bonding and stability of these complexes.
Gahlawat, Sahil; Castro, Abril C; Norrby, Per-Ola & Hopmann, Kathrin Helen (2022). CO2 Reduction via an Ir-based Catalyst.
Gahlawat, Sahil; Castro, Abril C; Norrby, Per-Ola & Hopmann, Kathrin Helen (2022). Mechanistic Insights into the Reduction of CO2 using Molecular Catalysis.
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). Relativistic and Dynamic effects are needed to correctly model NMR chemical shifts of metal polyhydride complexes.
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.