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.
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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).
10-
Josianne Owona (2022-2025)
Computational studies of mechanoluminescence properties of organic materials
Supervisors: Frederic Castet (ISM, Bdx), Claire Tonnelé (DIPC).
11-
Andres Bejarano (2021-2024)
Theory of light emission from current-driven plasmonic nanocavities
Supervisors: Thomas Frederiksen (DIPC, Don), Rémi Avriller (LOMA, Bdx)
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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
Keywords:
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.