Publications in collaboration with researchers from National Institute of Standards and Technology (16)

2012

  1. A computational analysis of non-covalent interactions between aromatic compounds

    Journal of Computational Methods in Sciences and Engineering

2008

  1. Dipole orientation and surface cluster size effects on chemisorption- induced magnetism: A DFT study of the interaction of gold-thiopolypeptide

    Journal of Physical Chemistry A, Vol. 112, Núm. 40, pp. 9771-9783

  2. On the formation of suspended noble-metal monatomic chains

    Physical Review B - Condensed Matter and Materials Physics, Vol. 78, Núm. 11

2007

  1. A quasimolecular approach to the field-effect molecular transistor: Theory and application

    2007 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2007, Technical Proceedings

  2. Density-functional study of magnetism in bare Au nanoclusters: Evidence of permanent size-dependent spin polarization without geometry relaxation

    Physical Review B - Condensed Matter and Materials Physics, Vol. 75, Núm. 14

  3. Size dependence of ferromagnetism in gold nanoparticles: Mean field results

    Physical Review B - Condensed Matter and Materials Physics, Vol. 76, Núm. 22

2006

  1. Chemisorption-induced spin symmetry breaking in gold clusters and the onset of paramagnetism in capped gold nanoparticles

    Journal of Physical Chemistry B, Vol. 110, Núm. 2, pp. 687-691

2004

  1. A quasimolecular approach to the conductance of molecule-metal junctions: Theory and application to voltage-induced conductance switching

    Journal of Physical Chemistry B, Vol. 108, Núm. 48, pp. 18414-18420

2003

  1. A Simple Theoretical Model to Study the Voltage Dependence of the Electronic Structure of Phenyl Ethylene Oligomers

    Annals of the New York Academy of Sciences

2002

  1. Modeling the electrostatic potential spatial profile of molecular junctions: The influence of defects and weak links

    Annals of the New York Academy of Sciences

2000

  1. Molecular wire conductance: Electrostatic potential spatial profile

    Journal of Chemical Physics, Vol. 112, Núm. 15, pp. 6834-6839

1999

  1. Electron transfer in molecules and molecular wires: Geometry dependence, coherent transfer, and control

    Advances in Chemical Physics, Vol. 107, pp. 403-429

  2. The injecting energy at molecule/metal interfaces: Implications for conductance of molecular junctions from an ab initio molecular description

    Journal of Chemical Physics, Vol. 111, Núm. 15, pp. 6997-7002

1998

  1. Molecular wire interconnects: Chemical structural control, resonant tunneling and length dependence

    VLSI Design, Vol. 8, Núm. 1-4, pp. 65-74

  2. Molecular wires: Charge transport, mechanisms, and control

    Annals of the New York Academy of Sciences

1996

  1. Molecular wires: Extended coupling and disorder effects

    Journal of Physical Chemistry, Vol. 100, Núm. 20, pp. 8349-8355