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- Ã‰tienne Bustarret, Christophe Marcenat, +8 authors J. Boulmer
- Nature
- 2006

Although the local resistivity of semiconducting silicon in its standard crystalline form can be changed by many orders of magnitude by doping with elements, superconductivity has so far never beenâ€¦ (More)

- Montserrat Fernandez-Serra, Ch. Adessi, Xavier Blase
- Physical review letters
- 2006

By means of ab initio simulations, we investigate the structural, electronic, and transport properties of boron and phosphorus doped silicon nanowires. We find that impurities always segregate at theâ€¦ (More)

- E. R. Margine, Marie-Laure Bocquet, Xavier Blase
- Nano letters
- 2008

We study kinetic factors governing the diffusion and desorption of covalently grafted phenyl and dichlorocarbene radicals on graphene and carbon nanotubes. Our ab initio calculations of reactionâ€¦ (More)

- Xavier Blase, K. Lin, Andrew Canning, Stan Gee Louie, Daniel Chrzan
- Physical review letters
- 2000

The core structure and stability of the 90 degrees partial dislocation in diamond is studied within isotropic elasticity theory and ab initio total energy calculations. The double-periodâ€¦ (More)

- Damien Connetable, Vladimir Timoshevskii, +8 authors Xavier Blase
- Physical review letters
- 2003

We present a joint experimental and theoretical study of the superconductivity in doped silicon clathrates. The critical temperature in Ba(8)@Si-46 is shown to strongly decrease with appliedâ€¦ (More)

- Carina Faber, Paul Boulanger, +8 authors Xavier Blase
- 2017

On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases. Beyond standard G0W0â€¦ (More)

- Alessandro Siria, Philippe Poncharal, +4 authors LydÃ©ric Bocquet
- Nature
- 2013

New models of fluid transport are expected to emerge from the confinement of liquids at the nanoscale, with potential applications in ultrafiltration, desalination and energy conversion.â€¦ (More)

- Sabine KÃ¶rbel, Paul Boulanger, Ivan Duchemin, Xavier Blase, Miguel A. L. Marques, Silvana Botti
- Journal of chemical theory and computation
- 2014

We study the electronic and optical properties of 39 small molecules containing transition metal atoms and 7 others related to quantum-dots for photovoltaics. We explore in particular the merits ofâ€¦ (More)