Abril Carolina Castro Aguilera

Image of Abril Carolina Castro Aguilera
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Visiting address Sem Sælands vei 26 None 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.

Background

  • 2019-Present: MSCA Postdoctoral Researcher at the Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, Norway.
  • 2018-2019: Postdoctoral Researcher at the Universidad de Guanajuato, Mexico.
  • 2013-2017: PhD degree in Chemistry at the Institut de Química Computacional i Catàlisi, Universitat de Girona, Spain.
  • 2010-2012: Master of Science degree in Chemistry, Universidad de Guanajuato, Mexico.
  • 2005-2010: Degree in Chemistry, Universidad de Guanajuato, Mexico.

Awards

  • 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.

Publications

  • 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. DOI: 10.1039/C9DT00570.
  • 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.

 

Tags: Computational Chemistry
Published Mar. 28, 2019 12:12 PM - Last modified Apr. 12, 2019 3:38 PM