Abril Castro Aguilera

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.
• 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.