Publikationen in Zusammenarbeit mit Forschern von University of Illinois at Urbana Champaign (24)

2008

  1. The SIESTA method; Developments and applicability

    Journal of Physics Condensed Matter, Vol. 20, Núm. 6

2005

  1. Phase response of cut-off metallic hole arrays

    IEEE Antennas and Propagation Society, AP-S International Symposium (Digest)

  2. Quantum mechanics calculations on the diastereomeric salts of cyclic phosphoric acids with ephedrine

    Journal of Molecular Structure: THEOCHEM, Vol. 717, Núm. 1-3, pp. 205-214

2004

  1. Prediction of new phases of nitrogen at high pressure from first-principles simulations

    Physical Review Letters, Vol. 93, Núm. 12

  2. Role of spin-orbit splitting and dynamical fluctuations in the Si(557)-au surface

    Physical Review Letters, Vol. 93, Núm. 14

  3. Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling

    Physics and Chemistry of Minerals, Vol. 31, Núm. 1, pp. 12-21

2003

  1. First principles study of the Si(5 5 7)-Au surface

    Surface Science

2002

  1. Bonding, moment formation, and magnetic interactions in (formula presented) and (formula presented)

    Physical Review B - Condensed Matter and Materials Physics, Vol. 65, Núm. 14, pp. 1-15

  2. Bonding, moment formation, and magnetic interactions in Ca14MnBi11 and Ba14MnBi11

    Physical Review B - Condensed Matter and Materials Physics, Vol. 65, Núm. 14, pp. 1444141-14441415

  3. Bonding, moment formation, and magnetic interactions in Ca14MnBi11 and Ba14MnBi11

    Physical Review B - Condensed Matter and Materials Physics, Vol. 65, Núm. 14, pp. 1444141-14441415

  4. Calculation of the optical response of atomic clusters using time-dependent density functional theory and local orbitals

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 23, pp. 2354161-2354169

  5. Calculation of the optical response of atomic clusters using time-dependent density functional theory and local orbitals

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 23, pp. 1-9

  6. Two distinct metallic bands associated with monatomic Au wires on the Si(557)-Au surface

    Physical Review B - Condensed Matter and Materials Physics, Vol. 65, Núm. 8, pp. 814011-814014

  7. Two distinct metallic bands associated with monatomic Au wires on the Si(557)-Au surface

    Physical Review B - Condensed Matter and Materials Physics, Vol. 65, Núm. 8, pp. 1-4

2001

  1. First principles study of the adsorption of C60 on Si(1 1 1)

    Surface Science

  2. Zigzag equilibrium structure in monatomic wires

    Surface Science, Vol. 482-485, Núm. PART 2, pp. 1261-1265

2000

  1. Comment on “identifying molecular orientation of individual C60 on a Si(111)-(7 × 7) surface”

    Physical Review Letters, Vol. 85, Núm. 12, pp. 2653

  2. Do thiols merely passivate gold nanoclusters?

    Physical Review Letters, Vol. 85, Núm. 24, pp. 5250-5251

  3. LCAO calculation of dynamical charges and ferroelectricity

    AIP Conference Proceedings

  4. Seeing molecular orbitals

    Chemical Physics Letters, Vol. 321, Núm. 1-2, pp. 78-82