Research Lines


The QuantumChemPhys joint laboratory develops, among others, the following research lines:


I.- Molecular Dynamics and Elementary Reactivity

  • Gas / surface interactions.
  • Gas selectivity within geo-inspired clathrate hydrates.
  • Reactivity of molecular overlayers against adsorption.

II.- Electronic Structure and Quantum Transport

  • Algorithms of reduced complexity applied to organic semi-conductors.
  • Linear-scaling DFT for mesoscale electronic structure and spectroscopy calculations.
  • Simulation of non-linear optical switches: beyond the single molecule.
  • Understanding inelastic effects on transport properties of molecular junctions.



  • Joint PhD projects:

- 1 

Oihana Galparsoro (2013-2016)

Phonons and Electrons excitations in abstraction processes from metallic surfaces.

Supervisors: Pascal Larregaray (ISM, Bdx), Maite Alducin(CFM, Don).

- 2

-       Alejandro Peña Torres (2016-2018)

Contribution to the theoretical description of the dynamics in heterogeneous elementary processes.

Supervisors: Cédric Crespos (ISM, Bdx), Iñaki Juaristi (CFM, Don).

- 3

-       Bogusz Bujnowski (2016-2019)

Transport properties of excitonic-insulator hybrid junctions.

Supervisors: Jérôme Cayssol (LOMA, Bdx), Dario Bercioux (DIPC, Don)

- 4

-       Julie Baumard (2016-2019)

Charge, spin and heat transport in superconducting nanostructures with generic spin fields.

Supervisors: Alexandre Bouzdine (LOMA, Bdx), Sebastián Bergeret (CFM, Don).

- 5

-       Quentin Schaeverbeke (2016-2019)

Dynamical aspects of quantum transport in nano-electronics

Supervisors: Fabio Pistolesi (LOMA, Bdx), Thomas Frederiksen (DIPC, Don).

- 6

-      Alberto Rodríguez-Fernández (2017-2020)

Semiclassical corrections in the dynamics of gas/surface interfaces.

Supervisors: Laurent Bonnet (ISM, Bdx), Ricardo Díez Muiño (CFM, Don).

- 7

-       Olatz Uranga (2017-2020)

Computational studies on photophysical properties of molecular aggregates.

Supervisors: Frederic Castet (ISM, Bdx), Daniel Casanova (DIPC, Don).

- 8

-       Sophie Espert (2018-2021)

Protonic conductivity mechanism in new electrolytes based on strong acid hydrates.

Supervisors: Arnaud Desmedt (ISM, Bdx), Daniel Sánchez Portal (CFM, Don).

- 9

-     Carmelo Naim (2019-2022)

Van de Waals Interactions in the description of molecular non-linear switches.

Supervisors: Frederic Castet (ISM, Bdx), Eduard Matito (DIPC, Don).



Josianne  Owona (2022-2025)

Computational studies of mechanoluminescence properties of organic materials

 Supervisors: Frederic Castet (ISM, Bdx), Claire Tonnelé (DIPC).



Andres Bejarano (2021-2024)

Theory of light emission from current-driven plasmonic nanocavities

 Supervisors: Thomas Frederiksen (DIPC, Don), Rémi Avriller (LOMA, Bdx)


  • PostDoc projects:

- Alejandro RIVERO SANTAMARIA : Gaz-surface interactions

- Abel CARRERAS: Development of electronic structure methods for excited states

- Juan Carlos ROLDAO: Computational designe of dyes for photovoltaics (ENLIGHT collab.)

- Norhan OMAR: Gaz-surface scattering

- Raidel MARTIN BARRIOS: Gaz-surface scattering



Methods: Density functional theory (DFT), time-dependent density functional theory (TDDFT), linear scaling DFT, excited electronic states, Hedin’s GW, classical and semi-classical dynamics, ab-initio molecular dynamics (AIMD).

Applications: Atom/molecule surface collisions, plasma-wall interactions, clathrate hydrates, solar cells, non-linear optical switches.