Castro Aguilera

Image of Castro Aguilera
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Room V234A
Username
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 Dynamic Simulations.
  • Two- and four-component relativistic quantum methods.
  • DFT Molecular modeling.

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

 

Publications

    • Fátima Gómez-Alcocer, Abril C. Castro, J. Oscar C. Jimenez-Halla, Noe Saldaña-Piña, Murali V. Basavanag, J. Eduardo Báez-García, José Bonilla-Cruz, Jorge A López, Gerardo Gonzalez, Neutral Hexacoordinate Sn(IV) Halide Complexes with 4,4´-Dimethy-2,2’-bipyridine, Z. Anorg. Allg. Chem., 2020, 646, 1274-1280.
    • 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.
    • A. C. Castro, M. Swart, C. Fonseca-Guerra, Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A-T and A-U Base Pairs. Phys. Chem. Chem. Phys., 2017, 19, 13496-13502. [cover: PCCP, 2017, 19, 14188.] 
    • Liu, D. Moreno, E. Osorio, A. C. Castro, S. Pan, P. K. Chattaraj, T. Heine, G. Merino, Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor. RSC Adv., 2016, 6, 27177-27182.
    • P. Chakraborty, J. Adhikary, S. Samanta, D. Escudero, A. C. Castro, M. Swart, S. Ghosh, A. Bauzá, A. Frontera, E. Zangrando, D. Das, Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zinc(II) Complexes. Cryst. Growth Des., 2014, 14(8), 4111- 4123.
    • A. C. Castro, E. Osorio, J. L. Cabellos, E. Cerpa, E. Matito, M. Solà, M. Swart, G. Merino, Exploring the Potential Energy Surface of E2P4 clusters (E = Group 13 Element): The quest of inverse carbon-free sandwiches. Chem. Eur. J., 2014, 20, 4583- 4590. [cover: Chem. Eur. J. 16/2014]
    • A. C. Castro, M. P. Johansson, G. Merino, M. Swart, Chemical bonding in Supermolecular Flowers. Phys. Chem. Chem. Phys., 2012, 14, 14905- 14910.
    • A. C. Castro, G. Martínez-Guajardo, T. Johnson, J. M. Ugalde, Y. Wu, J. M. Mercero, T. Heine, K. J. Donald, G. Merino, CBe5E- (E= Al, Ga, In, Tl): Planar Pentacoordinate Carbon in Heptaatomic Clusters. Phys. Chem. Chem. Phys., 2012, 14, 14764- 14768.
    • A. C. Castro, M. Audiffred, J. M. Mercero, J. M. Ugalde, M. A. Mendez-Rojas, G. Merino, Planar tetracoordinate carbon in CE4-2 (E= Al-Tl) clusters. Chem. Phys. Lett., 2012, 519-520, 29-33.
    • A. C. Castro, E. Osorio, O. Jiménez-Halla, E. Matito, W. Tiznado, G. Merino, Scalar and Spin-Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E122- Spherenes (E= Ge, Sn, Pb). J. Chem. Theory Comput., 2010, 6 (9), 2701–2705.

    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

    • 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

    View all works in Cristin

    • 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 Aug. 19, 2020 4:49 PM