Abril Carolina Castro Aguilera

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 E₁₂^2- Spherenes (E= Ge, Sn, Pb). J. Chem. Theory Comput., 2010, 6 (9), 2701–2705.