Aravena Ponce, Daniel Alejandro

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Molecular complexes and extended solids based on transition metals and lanthanides offer a remarkably broad toolkit for the design of new functional materials. Inorganic compounds display several properties (optical, magnetic, mechanical, chemical), which can be exploited for attaining stimuli-responsive systems by chemical modification. Nowadays, electronic structure methods are a valuable tool to identify the link between electronic structure and target properties, providing useful information to design new compounds with improved functionalities.

The main focus of my research is the calculation of spectroscopic and magnetic properties of diverse inorganic systems, such as Single Molecule Magnets, guest responsive Metal-Organic Frameworks, molecular devices, photomagnetic and spin-crossover compounds. Systems are studied by means of Density Functional Theory (DFT) and ab initio multireference calculations (CASSCF/NEVPT2), while properties are obtained directly from electronic structure calculations or through model Hamiltonian approaches (Spin-Hamiltonian or ab initio Ligand Field theory).

Línea(s) de investigación: 
Computational Inorganic Chemistry, Molecular Spintronics, Molecular Magnetism.
Grados académicos /educación: 
Investigador Posdoctoral Max-Planck Institute for Chemical Energy Conversion (Prof. Neese group) (2014),
Doctor en Química, Universitat de Barcelona (2013),
Máster en Química, Universitat de Barcelona (2011),
Químico, Universidad de Chile (2009)