Publicaciones (26) Publicaciones de Yann Guy Marc Pouillon

2020

  1. Siesta: Recent developments and applications

    The Journal of chemical physics, Vol. 152, Núm. 20, pp. 204108

  2. The ABINITproject: Impact, environment and recent developments

    Computer Physics Communications, Vol. 248

  3. The CECAM electronic structure library and the modular software development paradigm

    The Journal of chemical physics, Vol. 153, Núm. 2, pp. 024117

2018

  1. The PSML format and library for norm-conserving pseudopotential data curation and interoperability

    Computer Physics Communications, Vol. 227, pp. 51-71

2017

  1. Bimodal supramolecular functionalization of carbon nanotubes triggered by covalent bond formation

    Chemical Science, Vol. 8, Núm. 3, pp. 1927-1935

  2. Libvdwxc: A library for exchange-correlation functionals in the vdW-DF family

    Modelling and Simulation in Materials Science and Engineering, Vol. 25, Núm. 6

2016

  1. Recent developments in the ABINIT software package

    Computer Physics Communications, Vol. 205, pp. 106-131

  2. The mechanical bond on carbon nanotubes: Diameter-selective functionalization and effects on physical properties

    Nanoscale, Vol. 8, Núm. 17, pp. 9254-9264

2014

  1. Gas sensing and thermal transport through carbon-nanotube-based nanodevices

    Challenges and Advances in Computational Chemistry and Physics (Springer), pp. 99-136

  2. Mechanically interlocked single-wall carbon nanotubes

    Angewandte Chemie - International Edition, Vol. 53, Núm. 21, pp. 5394-5400

2012

  1. The ETSF: An e-infrastructure that bridges simulations and experiments

    Computing in Science and Engineering, Vol. 14, Núm. 1, pp. 22-32

  2. Wannier functions approach to van der Waals interactions in ABINIT

    Computer Physics Communications, Vol. 183, Núm. 3, pp. 480-485

2011

  1. Organizing software growth and distributed development: The case of abinit

    Computing in Science and Engineering, Vol. 13, Núm. 1, pp. 62-69

2010

  1. Carbon nanotube based sensors and fluctuation enhanced sensing

    Physica Status Solidi (C) Current Topics in Solid State Physics

  2. Increasing chemical selectivity of carbon nanotube-based sensors by fluctuation-enhanced sensing

    Fluctuation and Noise Letters, Vol. 9, Núm. 3, pp. 277-287

2009

  1. ABINIT: First-principles approach to material and nanosystem properties

    Computer Physics Communications, Vol. 180, Núm. 12, pp. 2582-2615

2008

  1. Sharing electronic structure and crystallographic data with ETSF_IO

    Computer Physics Communications, Vol. 179, Núm. 10, pp. 748-758

  2. Specification of an extensible and portable file format for electronic structure and crystallographic data

    Computational Materials Science, Vol. 43, Núm. 4, pp. 1056-1065

2005

  1. A brief introduction to the ABINIT software package

    Zeitschrift fur Kristallographie, Vol. 220, Núm. 5-6, pp. 558-562

2004

  1. Structural and electronic properties of small CuO m clusters

    Applied Surface Science