Dr. Yann Pouillon - Publications

These papers are ordered by article relevance. This list contains only the publications related to the Nano-bio Spectroscopy Group and might not be the complete list of the author.

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)

The mechanical bond on carbon nanotubes: diameter-selective functionalization and effects on physical properties

Martínez-Periñán, Emiliano, de Juan, Alberto, Pouillon, Yann, Schierl, Christoph, Strauss, Volker, Martín, Nazario, Rubio, Ángel, Guldi, Dirk M., Lorenzo, Encarnación, Pérez, Emilio M.
Nanoscale 8, 9254 - 9264 (2016)

Recent developments in the ABINIT software package

X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. C\^ot\'e, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D. R. Hamann, L. He, G. Jomard, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, Luka\vcevi\'c, A. Martin, C. Martins, M. J. T. Oliveira, S. Ponc\'e, Y. Pouillon, T. Rangel, G.-M. Rignanese, A. H. Romero, B. Rousseau, O. Rubel, A. A. Shukri, M. Stankovski, M. Torrent, M. J. van Setten, B. Van Troeye, M. J. Verstraete, D. Waroquier, J. Wiktor, B Xu, A. Zhou, J. W. Zwanziger
Computer Physics Communications 205, 106 - 131 (2016)

Mechanically interlocked single wall carbon nanotubes

A. de Juan, Y. Pouillon, L. Ruiz-González, A. Torres-Pardo, S. Casado, N. Martín, A. Rubio, E. Pérez
Angewandte Chemie-International Edition 54, 1 - 8 (2014)

Gas Sensing and Thermal Transport Through Carbon-Nanotube-Based Nanodevices

Pouillon, Yann, Pérez Paz, Alejandro, Mäklin, Jani, Halonen, Niina, Leroy, Yann, Mowbray, Duncan, García Lastra, Juan María, Tóth, Géza, Kónya, Zoltán, Kukovecz, Ákos, Rubio, Ángel
Design and Applications of Nanomaterials for Sensors, Challenges and Advances in Computational Chemistry and Physics, Ed. Seminario, Jorge M., Springer Netherlands Vol. 16, p. 99 - 136 (2014)

Wannier functions approach to van der Waals interactions in ABINIT

Espejo, C., Rangel, T., Pouillon, Y., Romero, A.H., Gonze, X.
Computer Physics Communications 183, 480 - 485 (2012)

The ETSF: An e-Infrastructure That Bridges Simulations and Experiments

Matsuura, Anne, Thrupp, Nicola, Gonze, Xavier, Pouillon, Yann, Bruant, Gaelle, Onida, Giovanni
Computing In Science and Engineering 14, 22 - 32 (2012)

Organizing Software Growth and Distributed Development: the Case of Abinit

Yann Pouillon, Jean-Michel Beuken, Thierry Deutsch, Marc Torrent, Xavier Gonze
Computing In Science and Engineering 13, 62 - 69 (2011)

Carbon nanotube based sensors and fluctuation enhanced sensing

A. Kukovecz, D. Molnár, K. Kordás, Z. Gingl, H. Moilanen, R. Mingesz, Z. Kónya, J. Mäklin, N. Halonen, G. Tóth, H. Haspel, P. Heszler, M. Mohl, A. Sápi, S. Roth, R. Vajtai, P.M. Ajayan, Y. Pouillon, A. Rubio, I. Kiricsi
Physica Status Solidi B 7, 1217 - 1221 (2010)

ABINIT: First-principles approach to material and nanosystem properties

X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
Computer Physics Communications 180, 2582 - 2615 (2009)

Increasing Chemical Selectivity of Carbon Nanotube-Based Sensors by Fluctuation-Enhanced Sensing

Molnár, Dániel, Heszler, Péter, Mingesz, Róbert, Gingl, Zoltán, Kukovecz, Ákos, Kónya, Zoltán, Haspel, Henrik, Mohl, Melinda, Sápi, András, Kiricsi, Imre, Kordás, Krisztián, Mäklin, Jani, Halonen, Niina, Tóth, Géza, Moilanen, Hannu, Roth, Siegmar, Vajtai, Róbert, Ajayan, Pulickel M., Pouillon, Yann, Rubio, Angel
Fluctuation And Noise Letters 9, 277 - 287 (2009)

Sharing electronic structure and crystallographic data with ETSF_IO

D. Caliste, Y. Pouillon, M.J. Verstraete, V. Olevano, X. Gonze
Computer Physics Communications 179, 748 - 758 (2008)

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

Gonze, X., Almbladh, C.-O., Cucca, A., Caliste, D., Freysoldt, C., Marques, M.A.L., Olevano, V., Pouillon, Y., Verstraete, M.J.
Computational Materials Science 43, 1056 - 1065 (2008)

Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT

Yann Pouillon, Xavier Gonze
PsiK newsletter, Scientific Highlight of the Month 90, 57 - 67 (2008)