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Daniel Muñoz

Daniel Muñoz

H2020 Fellow
I am a computational chemist specialized in ab initio MD simulations of different processes in condensed matter systems, in particular water.

I did my PhD in Theoretical and Computational Chemistry at the Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), with a thesis dedicated to the computational study by ab initio methods of different processes in phyllosilicate minerals. After finishing the PhD in summer 2012, I moved to the Marx group at the Ruhr-University Bochum (Germany) where I was involved in two different projects. The first consisted in the study of chemical reactions (prebiotic peptide synthesis and water self-dissociation) and the H+/OH- diffusion process in nanoconfined water within layered materials at extreme conditions. The second was dedicated to heterogeneous catalysis (selective alcohol oxidation) on titania-supported gold nanoparticles and the differences between the gas and the aqueous phase. All these involved the use of ab initio (Car-Parrinello and Born-Oppenheimer) MD and different free energy methods like Metadynamics and Thermodynamic integration.

In October 2017 I moved to the Theory group at CIC nanoGUNE with a Marie Curie fellowship, with a project dedicated to studying the proton irradiation of water ice at space conditions via Real-Time Time-Dependent DFT (within the Ehrenfest MD formalism). In October 2019 I joined the ESC2RAD project, where we are also using ab initio methods to study the effects of space radiation in different systems relevant for space exploration, such as solar cell materials.


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