Search Results - "Pederson, M.R"

Theoretical investigations of homo- and heteronuclear bridged fullerene oligomers by Porezag, D., Jungnickel, G., Frauenheim, T., Seifert, G., Ayuela, A., Pederson, M.R.

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Vibrational and electronic signatures of diamond surfaces by Frauenheim, Th, Köhler, Th, Sternberg, M., Porezag, D., Pederson, M.R.

“…Stable clean and hydrogenated diamond (100) and (111) surface reconstructions found by density-functional molecular-dynamics (DF-MD) are characterized in their…”
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Hydrogen absorption and magnetic moment of Nin clusters by ASHMAN, C, KHANNA, S. N, PEDERSON, M. R

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Hydrogen absorption and magnetic moment of Ni n clusters by Ashman, C, Khanna, S.N, Pederson, M.R

“…Theoretical studies to investigate the effect of H absorption on the magnetic moment of small Ni n clusters have been carried out using gradient corrected…”
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Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods by Pederson, M.R., Porezag, D.V., Kortus, J., Patton, D.C.

“…We discuss several aspects related to massively parallel electronic structure calculations using the gaussian‐orbital based Naval Research Laboratory Molecular…”
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Reactivity of AlnC clusters with oxygen: search for new magic clusters by Ashman, C, Khanna, S.N, Pederson, M.R

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Electronic and geometrical structure and magnetic ordering in passivated Mn 12O 12-acetate nanomagnets by Pederson, M.R., Khanna, S.N.

“…We performed electronic structure calculations on several Mn 12O 12 and Mn 12O 12(COOH) 16(H 2O) 4 clusters to investigate the magnetic ordering and the role…”
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Electronic and geometrical structure and magnetic ordering in passivated Mn12O12-acetate nanomagnets by Pederson, M.R., Khanna, S.N.

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Reactivity of Al nC clusters with oxygen: search for new magic clusters by Ashman, C, Khanna, S.N, Pederson, M.R

“…Theoretical electronic structure studies of the geometries, binding energies and electron affinities of anionic and neutral Al n C ( n=1–8) clusters are…”
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Dynamical effects on the photo-detachment spectra of Li4 by Ashman, C, Khanna, S.N, Pederson, M.R

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Fullerene dimers: Cohesive energy, electronic structure, and vibrational modes by Pederson, MR, Quong, AA

“…To address experiments suggesting the polymerization of C[sub 60], via four-membered rings, we have performed density-functional-based calculations on a [C[sub…”
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DFT studies of the molecular nanomagnet Fe 8 and the V 15 spin system by Kortus, J., Pederson, M.R., Hellberg, C.S., Khanna, S.N.

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Dynamical effects on the photo-detachment spectra of Li 4 by Ashman, C, Khanna, S.N, Pederson, M.R

“…It is shown that the observed sharp peaks in the photodetachment spectra of Li 4 − can be understood by including the effect of cluster dynamics. Theoretical…”
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The Accuracy of the Pseudopotential Approximation within Density-Functional Theory by Porezag, D., Pederson, M.R., Liu, A.Y.

“…We have investigated the accuracy of pseudopotential (PSP) density‐functional calculations with respect to the corresponding all‐electron (AE) results for a…”
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Metal-coated fullerenes: electronic, geometrical and vibrational properties of C 60M 62 (M=Ti and V) by Pederson, M.R, Porezag, D.V, Patton, D.C, Kaxiras, Efthimios

“…Recent experiments have revealed well-defined magic numbers for transition-metal-coated fullerenes C 60M N (for example, M=Ti, V, Zr, and N=50, 62, 72, 80). We…”
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Metal-coated fullerenes: electronic, geometrical and vibrational properties of C60M62 (M=Ti and V) by Pederson, M.R, Porezag, D.V, Patton, D.C, Kaxiras, Efthimios

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Electronic properties of the eletride-type molecule Li(9-crown-3)2. Comparison of Hartree-Fock and local density approximations: implications for crystalline crown ether electrides by Rencsok, R., Jackson, K.A., Kaplan, T.A., Harrison, J.F., Pederson, M.R.

“…We consider the title molecule and its positive ion and calculate the HOMO charge density for the neutral molecule and the potentials for the positive ion,…”
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Structure and Isomerization in Alkali Halide Clusters by Ashman, C., Khanna, S.N., Pederson, M.R.

“…Theoretical electronic structure calculations on the geometry and stability of M4Cl3— (M = Li, Na, K, Rb, and Cs) have been carried out within a gradient…”
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Bonding of endohedral atoms in small carbon fullerenes by Jackson, K., Kaxiras, E., Pederson, M.R.

“…We present a simple model for understanding the bonding of endohedral atoms in small fullerene cages, based on their approximate spherical shape. Previous work…”
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Density-functional-based predictions of Raman and IR spectra for small Si clusters by Jackson, Koblar, Pederson, Mark R., Porezag, Dirk, Hajnal, Zoltan, Frauenheim, Thomas

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