Research

Atomistic dynamics in gas and condensed phases: theoretical and computational

Computational simulations and method development for understanding thermally- and light- activated or driven processes in molecular systems (current emphasis on plasmonic nanostructures and porous solids).

On the practical, technological side, I am interested in developing computational strategies to get access to relevant regions of the phase space without need for very extensive calculations which is relevant for in-silica design and optimisation of structures for diferent purposes.
Amongst the systems and phenomena I have studied are reactive collisions of few-body systems, silicon-silicon oxide interfaces, photo-induced processes in molecular solids, first principle calculations of transport properties for pure gases and mixtures at very low pressure within the framework of kinetic theory. I have also worked on the modeling and simulation of plasmonic nanostructures upon irradiation with laser pulses. In the case of the latter, I am particularly interested in the optimisation and control of plasmonic nanostructures for the design in energy and biomedical applications. At the moment, I am also carrying out simulations of porous materials (MoF) in order to improve their response at high temperatures.
The tools I have used include: classical molecular dynamics, Monte Carlo methods (simple, importance-sampling, Metropolis, for path integrals, for rovibrational sampling, etc), hyperspherical coordinates, ab initio calculations of intra- and intermolecular potential energy surfaces (PES) (ground and excited states of few-atom molecules), analytical representation of PESs using reproducing kernel Hilbert space (RKHS) interpolation or Legendre polynomials, EAM potentials, three-atoms potentials, parallel computing, etc.
I have used a number of professional softwares such as: CHARMM, Gaussian, MOLPRO, ORCA, TRAJECT and LAMMPS. I commonly use FORTRAN as programming language and to a lesser extent C++, R and PYTHON.