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Results: 1-14 |
Results: 14
Effect of particle size on the adsorption of O and S atoms on Pt: A density-functional theory study
Authors: Lin, X Ramer, NJ Rappe, AM Hass, KC Schneider, WF Trout, BL
Citation: X. Lin et al., Effect of particle size on the adsorption of O and S atoms on Pt: A density-functional theory study, J PHYS CH B, 105(32), 2001, pp. 7739-7747
Quantitative criteria for transferable pseudopotentials in density functional theory - art. no. 201102
Authors: Grinberg, I Ramer, NJ Rappe, AM
Citation: I. Grinberg et al., Quantitative criteria for transferable pseudopotentials in density functional theory - art. no. 201102, PHYS REV B, 6320(20), 2001, pp. 1102
n-alkyl thiol head-group interactions with the Au(111) surface - art. no. 081405
Authors: Yourdshahyan, Y Zhang, HK Rappe, AM
Citation: Y. Yourdshahyan et al., n-alkyl thiol head-group interactions with the Au(111) surface - art. no. 081405, PHYS REV B, 6308(8), 2001, pp. 1405
Controlling adsorbate vibrational lifetimes using superlattices - art. no.085402
Authors: Lewis, SP Rappe, AM
Citation: Sp. Lewis et Am. Rappe, Controlling adsorbate vibrational lifetimes using superlattices - art. no.085402, PHYS REV B, 6308(8), 2001, pp. 5402
Transferable relativistic Dirac-Slater pseudopotentials
Authors: Grinberg, I Ramer, NJ Rappe, AM
Citation: I. Grinberg et al., Transferable relativistic Dirac-Slater pseudopotentials, PHYS REV B, 62(4), 2000, pp. 2311-2314
Virtual-crystal approximation that works: Locating a compositional phase boundary in Pb(Zr1-xTix)O-3
Authors: Ramer, NJ Rappe, AM
Citation: Nj. Ramer et Am. Rappe, Virtual-crystal approximation that works: Locating a compositional phase boundary in Pb(Zr1-xTix)O-3, PHYS REV B, 62(2), 2000, pp. R743-R746
Application of a new virtual crystal approach for the study of disordered perovskites
Authors: Ramer, NJ Rappe, AM
Citation: Nj. Ramer et Am. Rappe, Application of a new virtual crystal approach for the study of disordered perovskites, J PHYS CH S, 61(2), 2000, pp. 315-320
Adsorbate aggregation and relaxation of low-frequency vibrations
Authors: Pykhtin, MV Rappe, AM Lewis, SP
Citation: Mv. Pykhtin et al., Adsorbate aggregation and relaxation of low-frequency vibrations, J CHEM PHYS, 113(22), 2000, pp. 10265-10271
Investigation of chemisorbed molecular states for oxygen on rhodium (111)
Authors: Walter, EJ Lewis, SP Rappe, AM
Citation: Ej. Walter et al., Investigation of chemisorbed molecular states for oxygen on rhodium (111), J CHEM PHYS, 113(10), 2000, pp. 4388-4391
Optimization of quantum Monte Carlo wave functions using analytical energyderivatives
Authors: Lin, X Zhang, HK Rappe, AM
Citation: X. Lin et al., Optimization of quantum Monte Carlo wave functions using analytical energyderivatives, J CHEM PHYS, 112(6), 2000, pp. 2650-2654
Designed nonlocal pseudopotentials for enhanced transferability
Authors: Ramer, NJ Rappe, AM
Citation: Nj. Ramer et Am. Rappe, Designed nonlocal pseudopotentials for enhanced transferability, PHYS REV B, 59(19), 1999, pp. 12471-12478
Accurate and efficient determination of chemisorption energies using pseudopotentials
Authors: Walter, EJ Rappe, AM
Citation: Ej. Walter et Am. Rappe, Accurate and efficient determination of chemisorption energies using pseudopotentials, SURF SCI, 428, 1999, pp. 11-14
Structural and vibrational properties of carbon monoxide adlayers on the copper (001) surface
Authors: Lewis, SP Rappe, AM
Citation: Sp. Lewis et Am. Rappe, Structural and vibrational properties of carbon monoxide adlayers on the copper (001) surface, J CHEM PHYS, 110(9), 1999, pp. 4619-4633
Collective motion and structural order in adsorbate vibrational dynamics
Authors: Pykhtin, MV Lewis, SP Mele, EJ Rappe, AM
Citation: Mv. Pykhtin et al., Collective motion and structural order in adsorbate vibrational dynamics, PHYS REV L, 81(26), 1998, pp. 5940-5943
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