Teoría
University of Illinois at Urbana Champaign
Urbana, Estados UnidosPublications en collaboration avec des chercheurs de University of Illinois at Urbana Champaign (12)
2008
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The SIESTA method; Developments and applicability
Journal of Physics Condensed Matter, Vol. 20, Núm. 6
2004
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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
2001
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First principles study of the adsorption of C60 on Si(1 1 1)
Surface Science
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Hybrid DNA-gold nanostructured materials: An ab initio approach
Nanotechnology
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Zigzag equilibrium structure in monatomic wires
Surface Science, Vol. 482-485, Núm. PART 2, pp. 1261-1265
2000
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Comment on “identifying molecular orientation of individual C60 on a Si(111)-(7 × 7) surface”
Physical Review Letters, Vol. 85, Núm. 12, pp. 2653
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Do thiols merely passivate gold nanoclusters?
Physical Review Letters, Vol. 85, Núm. 24, pp. 5250-5251
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Seeing molecular orbitals
Chemical Physics Letters, Vol. 321, Núm. 1-2, pp. 78-82
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The structure and dynamics of crystalline durene by neutron scattering and numerical modelling using density functional methods
Chemical Physics, Vol. 261, Núm. 1-2, pp. 189-203
1999
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Linear-scaling ab-initio calculations for large and complex systems
Physica Status Solidi (B) Basic Research, Vol. 215, Núm. 1, pp. 809-817
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Stiff monatomic gold wires with a spinning zigzag geometry
Physical Review Letters, Vol. 83, Núm. 19, pp. 3884-3887
1996
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Self-consistent order density-functional calculations for very large systems
Physical Review B - Condensed Matter and Materials Physics, Vol. 53, Núm. 16, pp. R10441-R10444