.Gaussian


If you are using ANT.G, please cite the appropriate publications:

Generic references

  • Fullerene-based molecular nanobridges: A first-principles study
    J. J. Palacios, E. Louis, A. J. Perez-Jimenez, and J. A. Verges
    Phys. Rev. B 64, 115411 (2001)

  • First-principles approach to electrical transport in atomic-scale nanostructures
    J. J. Palacios, A. J. Perez-Jimenez, E. Louis, E. SanFabian, and J. A. Verges
    Phys. Rev. B 66, 035322 (2002)

  • Molecular electronics with GAUSSIAN98/03
    J. J. Palacios, A. J. Perez-Jimenez, E. Louis, E. SanFabian, J. A. Verges, and Y. Garcia
    Computational Chemistry: Reviews of Current Trends, Vol 9, 1 (2005)

Critical comparison of electrode models in density functional based quantum transport calculations
D. Jacob and J. J. Palacios
J. Chem. Phys. 134, 044118 (2011)

    Specific references

    Finite bias voltage
  • Implementing the Keldysh formalism into ab-initio methods for the calculation of quantum transport: Application to metallic nanocontacts
    E. Louis, J. A. Verges, J. J. Palacios, A. J. Perez-Jimenez, and E. SanFabian
    Phys. Rev. B 67, 155321 (2003)

  • Spin resolved transport and magnetism
  • Magnetic and orbital blocking in Ni nanocontacts
    J. J. Palacios, D. Jacob, and J. Fernandez-Rossier
    Phys. Rev. B 71, 220403 (2005)

  • Back gate voltage and Fermi level control
  • Coulomb blockade in electron transport through a C60 molecule from first-principles
    J. J. Palacios
    Phys. Rev. B 72, 125424 (2005)

  • Orbital eigenchannel analysis
  • Orbital eigenchannel analysis for ab initio quantum transport calculations
    D. Jacob and J. J. Palacios
    Phys. Rev. B 73, 075429 (2006)

Correlated electronic transport
Kondo effect and conductance of nanocontacts with magnetic impurities
D. Jacob, K. Haule, and G. Kotliar
Phys. Rev. Lett. 103, 016803 (2009)

Dynamical Mean-Field Theory for Nano-Transport
  • Dynamical mean-field theory for molecular electronics...
    D. Jacob, K. Haule, and G. Kotliar
Phys. Rev. B 82, 195115 (2010)

    Other publications

  • Metal contacts in carbon nanotube field-effect transistors: Beyond the Schottky barrier paradigm
    J. J. Palacios, P. Tarakeshwar, and Dae M. Kim
    Phys. Rev. B 77, 113403 (2008)

  • Electron transport properties of the porphyrin molecule located between gold electrodes
    I. Yanov, Y. Kholod, J. Leszczynski, and J. J. Palacios
    Chem. Phys. Lett. 445, 238 (2007)

  • Formation of a Metallic Contact: Jump to Contact Revisited
    C. Untiedt, M. J. Caturla, M. R. Calvo, J. J. Palacios, R. C. Segers, and J. M. van Ruitenbeek
    Phys. Rev. Lett. 98, 206801 (2007)

  • Transport in magnetically ordered Pt nanocontacts
    J. Fernandez-Rossier, D. Jacob, C. Untiedt, and J. J. Palacios
    Phys. Rev. B 72, 224418 (2005)

  • Ballistic resistivity in aluminum nanocontacts
    A. Hasmy, A. J. Perez-Jimenez, J. J. Palacios, P. Garcia-Mochales, J. L. Costa-Kramer, M. Diaz, E. Medina, P.A. Serena
    Phys. Rev. B 72, 245405 (2005)

  • Electronic transport and vibrational modes in a small molecular bridge: H2 in Pt nanocontacts
    Y. Garcia, J. J. Palacios, A. J. Perez-Jimenez, E. Louis, E. SanFabian, and J. A. Verges
    Phys. Rev. B 69, 041402 (2004)

  • Molecular electronics and first-principles methods
    J. J. Palacios, A. J. Perez-Jimenez, E. Louis, E. SanFabian, and J. A. Verges
    http://xxx.lanl.gov/abs/cond-mat/0301270

  • First-principles phase-coherent transport in nanotubes with realistic contacts
    J. J. Palacios, A. J. Perez-Jimenez, E. Louis, E. SanFabian, and J. A. Verges
    Phys. Rev. Lett. 90, 106801 (2003)

  • Analysis of scanning tunneling spectroscopy experiments from first principles: The test case of C60 adsorbed on Au(111)
    A. J. Perez-Jimenez, J. J. Palacios, E. Louis, E. SanFabian, and J. A. Verges
    ChemPhysChem 4, 388 (2003)

  • An ab-initio approach to electrical transport in molecular devices
    J. J. Palacios, E. Louis, A. J. Perez-Jimenez, E. SanFabian, and J. A. Verges
    Nanotechnology 13, 378 (2002)

  • Electronic transport through C60 molecules
    J. J. Palacios, A. J. Perez-Jimenez, E. Louis, and J. A. Verges
    Nanotechnology 12, 160 (2001)


 
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