Dr. Yann Pouillon

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Yann Pouillon's picture
yann [dot] pouillon [at] materialsevolution [dot] es
(+34) 943 01 83 94
(+34) 943 01 83 90

Research Information

Research Overview
Molecular motors

Structural, dynamical and optical properties of molecular assemblies and nanostructures for the creation of nanoscale mechanical devices.

Macrocycle animation

Biological molecules

Structural and optical transitions of biliverdin, a photo-sensitive protein.

Nanotubes & nanochannels

Dynamical and transport properties of functionalized carbon nanotubes for the Self-Adjusting Nano-Electronic Sensors (SANES) project, which aims at building matchbox-sized sensing devices able to measure several environmental parameters (pressure, temperature, toxic gas concentrations) simultaneously.

Electronic and optical properties of confined water.

Electronic correlations

Implementation and comparison of available methods in Abinit to access van der Waals interactions from Density Functional Theory.

Modelling of ErSc2N@C80.


Coordinator of the ETSF Software activities.

Developer and maintainer of Abinit.

Initiator, coordinator, and packager, for the Debian Science Nanoscale Physics metapackages:


Formerly: convenor of the ETSF e-I3 Implementation Team 8, aka "Software Portability and Interoperability".


Training of PhD students in the framework of the ETSF Training Projects.

On-request computer lessons, for the members of the Nano-Bio Spectroscopy Group.

Organizer and lecturer for the biennial CECAM Tutorial: Basic techniques and tools for development and maintenance of atomic-scale software.

More information

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Related Research Areas

Latest publications

Bimodal supramolecular functionalization of carbon nanotubes triggered by covalent bond formation
Sofía Leret,Yann Pouillon,Santiago Casado,Cristina Navio,Angel Rubio, Emilio M. Pérez
Chemical Science 8, 1927 - 1935 (2017)
libvdwxc: a library for exchange–correlation functionals in the vdW-DF family
Ask Hjorth Larsen, Mikael Kuisma, Joakim Löfgren, Yann Pouillon, Paul Erhart, Per Hyldgaard
Modelling And Simulation In Materials Science And Engineering 25, 065004 (2017)