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Results:
1-25
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Results: 25
Authors:
Kortus, J
Pederson, MR
Hellberg, CS
Khanna, SN
Citation: J. Kortus et al., DFT studies of the molecular nanomagnet Fe-8 and the V-15 spin system - Electronic structure and magnetic ordering, EUR PHY J D, 16(1-3), 2001, pp. 177-180
Authors:
Kortus, J
Hellberg, CS
Pederson, MR
Citation: J. Kortus et al., Hamiltonian of the V-15 spin system from first-principles density-functional calculations, PHYS REV L, 86(15), 2001, pp. 3400-3403
Authors:
Kortus, J
Pederson, MR
Richardson, SL
Citation: J. Kortus et al., First-principles DFT study of the structural, electronic and vibrational properties of azidopentazole, CHEM P LETT, 340(5-6), 2001, pp. 565-570
Authors:
Kortus, J
Irmer, G
Monecke, J
Pederson, MR
Citation: J. Kortus et al., Influence of cage structures on the vibrational modes and Raman activity of methane, MODEL SIM M, 8(3), 2000, pp. 403-411
Authors:
Deak, P
Frauenheim, T
Pederson, MR
Citation: P. Deak et al., Computer simulation of materials at atomic level - Preface, PHYS ST S-B, 217(1), 2000, pp. 5-7
Authors:
Pederson, MR
Porezag, DV
Kortus, J
Patton, DC
Citation: Mr. Pederson et al., Strategies for massively parallel local-orbital-based electronic structuremethods, PHYS ST S-B, 217(1), 2000, pp. 197-218
Authors:
Porezag, D
Pederson, MR
Liu, AY
Citation: D. Porezag et al., The accuracy of the pseudopotential approximation within density-functional theory, PHYS ST S-B, 217(1), 2000, pp. 219-230
Authors:
Ashman, C
Khanna, SN
Pederson, MR
Citation: C. Ashman et al., Structure and isomerization in alkali halide clusters, PHYS ST S-B, 217(1), 2000, pp. 323-334
Authors:
Kortus, J
Pederson, MR
Citation: J. Kortus et Mr. Pederson, Magnetic and vibrational properties of the uniaxial Fe13O8 cluster, PHYS REV B, 62(9), 2000, pp. 5755-5759
Authors:
Ashman, C
Khanna, SN
Pederson, MR
Kortus, J
Citation: C. Ashman et al., Al7CX (X = Li-Cs) clusters: Stability and the prospect for cluster materials, PHYS REV B, 62(24), 2000, pp. 16956-16961
Authors:
Porezag, D
Pederson, MR
Liu, AY
Citation: D. Porezag et al., Adsorption and dissociation of hydrazoic acid on Al(111), PHYS REV B, 61(19), 2000, pp. 13230-13234
Authors:
Chien, CH
Blaisten-Barojas, E
Pederson, MR
Citation: Ch. Chien et al., Many-body potential and structure for rhodium clusters, J CHEM PHYS, 112(5), 2000, pp. 2301-2307
Authors:
Pederson, MR
Porezag, DV
Kortus, J
Khanna, SN
Citation: Mr. Pederson et al., Theoretical calculations of magnetic order and anisotropy energies in molecular magnets, J APPL PHYS, 87(9), 2000, pp. 5487-5489
Authors:
Ashman, C
Khanna, SN
Pederson, MR
Citation: C. Ashman et al., Reactivity of AlnC clusters with oxygen: search for new magic clusters, CHEM P LETT, 324(1-3), 2000, pp. 137-142
Authors:
Kortus, J
Pederson, MR
Richardson, SL
Citation: J. Kortus et al., Density functional-based prediction of the electronic, structural, and vibrational properties of the energetic molecule: octanitrocubane, CHEM P LETT, 322(3-4), 2000, pp. 224-230
Authors:
Roth, K
Kortus, J
Herms, M
Porezag, D
Pederson, MR
Citation: K. Roth et al., Partial pressure of phosphorus and arsenic vapor measured by Raman scattering, JPN J A P 1, 38(2B), 1999, pp. 989-991
Authors:
Porezag, D
Pederson, MR
Citation: D. Porezag et Mr. Pederson, Optimization of Gaussian basis sets for density-functional calculations, PHYS REV A, 60(4), 1999, pp. 2840-2847
Authors:
Pederson, MR
Laouini, N
Citation: Mr. Pederson et N. Laouini, Properties of the TDAE molecule within density-functional theory, J CLUST SCI, 10(4), 1999, pp. 557-571
Authors:
Jackson, K
Briley, A
Grossman, S
Porezag, DV
Pederson, MR
Citation: K. Jackson et al., Raman-active modes of a-GeSe2 and a-GeS2: A first-principles study, PHYS REV B, 60(22), 1999, pp. R14985-R14989
Authors:
Porezag, D
Pederson, MR
Liu, AY
Citation: D. Porezag et al., Importance of nonlinear core corrections for density-functional based pseudopotential calculations, PHYS REV B, 60(20), 1999, pp. 14132-14139
Authors:
Pederson, MR
Khanna, SN
Citation: Mr. Pederson et Sn. Khanna, Magnetic anisotropy barrier for spin tunneling in Mn12O12 molecules, PHYS REV B, 60(13), 1999, pp. 9566-9572
Authors:
Pederson, MR
Khanna, SN
Citation: Mr. Pederson et Sn. Khanna, Electronic structure and magnetism of Mn12O12 clusters, PHYS REV B, 59(2), 1999, pp. R693-R696
Electronic and geometrical structure and magnetic ordering in passivated Mn12O12-acetate nanomagnets
Authors:
Pederson, MR
Khanna, SN
Citation: Mr. Pederson et Sn. Khanna, Electronic and geometrical structure and magnetic ordering in passivated Mn12O12-acetate nanomagnets, CHEM P LETT, 307(3-4), 1999, pp. 253-258
Metal-coated fullerenes: electronic, geometrical and vibrational properties of C60M62 (M = Ti and V)
Authors:
Pederson, MR
Porezag, DV
Patton, DC
Kaxiras, E
Citation: Mr. Pederson et al., Metal-coated fullerenes: electronic, geometrical and vibrational properties of C60M62 (M = Ti and V), CHEM P LETT, 303(3-4), 1999, pp. 373-378
Authors:
Knickelbein, MB
Koretsky, GM
Jackson, KA
Pederson, MR
Hajnal, Z
Citation: Mb. Knickelbein et al., Hydrogenated and deuterated iron clusters: Infrared spectra and density functional calculations, J CHEM PHYS, 109(24), 1998, pp. 10692-10700
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