I am José María, a PhD student in cotutelle between RMIT University and the Catalan Institute of Nanoscience and Nanotechnology (ICN2), at the Autonomous University of Barcelona (UAB).
I received my B.S. in Chemistry and my M.Sc. in Chemical Science from the Faculty of Chemistry at the National Autonomous University of Mexico (UNAM), with my theses focused on the optical properties of nanoparticles adsorbed on rutile (110) TiO2 and the theoretical study of the X-ray magnetic circular dichroism (XMCD) spectra of Pt13 clusters for obtaining the orbital and spin contribution of the total magnetic moment, respectively. My research interests are in both classical and quantum molecular modeling and materials science. My professional goal is to apply the knowledge acquired to accelerate scientific and technological development to the benefit of both society and industry.
Skills
- Ab-initio simulation packages
- SIESTA
- VASP
- WIEN2k
- Quantum Espresso
- Gaussian
- Programming languages
- Python
- Bash scripting
- Fortran
- Numerical modelling
- Mathematica
- OS systems
- Linux (Ubuntu, Linux Mint, Fedora)
- Windows
- Document preparation systems
- Microsoft Office
- LaTeX
- Open-source vector graphics editors
- Inkscape
- GIMP
PhD project
Prior work
- May 2019 - July 2019, Masters Research Stay, Theory and & Simulation Group, ICN2, Barcelona, Spain
- July 2018 - February 2020, Teaching Assistant, Faculty of Chemistry, National Autonomous University of Mexico (UNAM), Ciudad de Mexico (CDMX), Mexico
- January 2018 - February 2020, M.Sc. in Chemistry Science, Faculty of Chemistry, UNAM, CDMX, Mexico
- August 2016 - February 2020, Research Assistant, Faculty of Chemistry, UNAM, CDMX, Mexico
- August 2012 - November 2017, B.S. in Chemistry, Faculty of Chemistry, UNAM, CDMX, Mexico
Publications
- Castillo-Robles, J.M., Orgaz, E. (2018). ‘Structural and optical properties of Ni atoms and Ni55 cluster adsorbed on a rutile TiO2 (110) surface’, Theoretical Chemistry Accounts, 137, 31, DOI: 10.1007/s00214-018-2211-6.
- Huidobro-Meezs. H., Castillo-Robles, J.M., Orgaz, E. (2019). ‘Effect of tunneling assisted intersystem crossing on the magnetic behavior of the Pt13’, Journal of Physical Chemistry C, 123, 19887-19893, DOI: 10.1021/acs.jpcc.9b02294.
Further information
References
- Brandbyge. M., et al. (2002). ‘Density-functional method for nonequilibrium electron transport’, Physical Review B, 65, 165401, DOI: 10.1103/physrevb.65.165401.
- Papior. N., et al. (2017). ‘Improvements on non-equilibrium and transport Green function techniques: The next-generation TRANSIESTA’, Computer Physics Communications, 212, 8-24, DOI: 10.1016/j.cpc.2016.09.022.
- Soler. J.M., et al. (2002). ‘The SIESTA method for ab initio order-N materials simulation’, Journal of Physics: Condensed Matter, 14, 2745, DOI: 10.1088/0953-8984/14/11/302.
- Garcia. A., et al. (2020). ‘Siesta: Recent developments and applications’, Journal of Chemical Physics, 152, 204108, DOI: 10.1063/5.0005077.
- Ordejón. P. (2020). ‘Addressing electrified water-metal interfaces with Non-Equilibrium Green's Functions’, APS March Meeting, F45.00001.
- Sanchez-Navarro. C., et al. (2011). ‘An efficient implementation of a QM–MM method in SIESTA’. Theoretical Chemistry Accounts, 128, 825-833, DOI: 10.1007/s00214-010-0816-5.
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