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.

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

Publications

• 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 E₁₂^2- 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.