Using a broad set of computational techniques, I model systems and processes relevant for fundamental physical chemistry and advanced applications in diverse fields of technological interest. During my activity, I benefit from close contacts with experimentalists. Their feedback helps me to gather the know-how and flexibility needed for simulating chemical events in complex systems, where both large-scale models and high accuracy are required. I can design, write and modify computer codes for quantum chemistry and first-principles molecular dynamics applications. I have contributed to develop the computer code cp2k, a suite of programs including several computational techniques (freely available at http://www.cp2k.org). I have a solid HPC expertise in the Unix/Linux environment, as well as on the parametrization techniques for creating new force fields for molecular dynamics.
My current research interests are: -Simulation, with both first-principles and force-field techniques, of complex systems and processes in diverse research areas - ranging from solid state physics and chemistry to biochemistry/enzymology. -Study of physico-chemical features of porous materials, including low-dimensionality, size confinement effects and reactivity, both at room conditions and at high pressure/high temperature conditions. -Organic/inorganic functional materials: biomolecules encapsulated in mesoporous silica materials and photoactive species in zeolite composites -Studies on surface chemistry, molecules-materials interfaces and molecules-to-materials bottom-up conversion processes. A molecular detail description of their fundamental aspects could be crucial for further progress of the production strategies of nanomaterials. -Supramolecular chemistry: physico-chemical and microscopic aspects of self-assembly processes, molecular recognition and molecular machines.
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