Abril Castro Aguilera

Image of Abril Castro Aguilera
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Room V234A
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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

 

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, DOI: 10.1021/acs.inorgchem.0c02753
    • 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.
    • M. Dömling, M. Arrowsmith, U. Schmidt, L. Werner, A. C. Castro, J. O. C. Jiménez-Halla, R. Bertermann, J. Müssig, D. Prieschl, H. Braunschweig, Spontaneous trans-Selective Transfer Hydrogenation of Apolar Boron-Boron Double Bonds. Angew. Chem. Int. Ed., 2019, 58, 9782-9786.
    • 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

    • 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

    Publications

    • 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), s 17509- 17518 . doi: 10.1021/acs.inorgchem.0c02753 Full text in Research Archive.
    • Castro, Abril C & Swart, Marcel (2020). Recent Advances in Computational NMR Spectrum Prediction, In Philippe B. Wilson & Martin Grootveld (ed.),  Computational Techniques for Analytical Chemistry and Bioanalysis.  Royal Society of Chemistry (RSC) Publishing.  ISBN 978-1-78801-461-8.  Chapter 2.  s 41 - 68
    • Gómez-Alcocer, Fátima; Castro, Abril C.; Jimenez-Halla, J. Oscar C.; Saldaña-Piña, Noe; Basavanag, Murali V.; Báez-García, J. Eduardo; Bonilla-Cruz, José; López, Jorge A. & González-García, Gerardo (2020). Neutral Hexacoordinate Tin(IV) Halide Complexes with 4,4'‐Dimethy‐2,2'‐bipyridine. Zeitschrift für Anorganische und Allgemeines Chemie.  ISSN 0044-2313.  646, s 1274- 1280 . doi: 10.1002/zaac.202000073 Full text in Research Archive.

    View all works in Cristin

    • 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 (2020). Relativistic and Dynamic effects are needed to correctly model NMR chemical shifts of metal polyhydride complexes.
    • Castro, Abril C (2019). Relativistic and Dynamic effects in 1H-NMR chemical shift calculations of Iridium Polyhydride clusters.
    • Castro, Abril C (2019). Relativistic and Dynamic effects in Computational 1H-NMR Spectroscopy of Iridium Polyhydride complexes.

    View all works in Cristin

    Published Mar. 28, 2019 12:12 PM - Last modified Nov. 28, 2020 9:14 PM