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Citation Safavi-Naini, A. et al. " Microscopic model of electric-field-noise heating in ion traps. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits… (More)

Based on first-principles calculations, we propose a novel class of 3-D materials consisting of small diameter single-walled carbon nanotubes (SWCNTs) functionalized by organic ligands as potential hydrogen storage media. Specifically, we have carried out density functional theory calculations to determine the stable structures and properties of… (More)

- Eunja Kim, Andrew Mohrland, Philippe F Weck, Tao Pang, Kenneth R Czerwinski, David Tománek
- 2014

We perform ab initio spin-polarized density functional calculations of Fe n aggregates with n ≤ 17 atoms to reveal the origin of the observed magic numbers, which indicate particularly high stability of clusters with 7, 13 and 15 atoms. Our results clarify the controversy regarding the ground state geometry of clusters such as Fe 5 and indicate that… (More)

Trinuclear transition-metal complexes such as Re(3)X(9) (X = Cl, Br, I), with their uniquely featured structure among metal halides, have posed intriguing questions related to multicenter electron delocalization for several decades. Here we report a comprehensive study of the technetium halide clusters [Tc(3)(μ-X)(3)X(6)](0/1-/2-) (X = F, Cl, Br, I),… (More)

We investigate atomistic mechanisms governing hydrogen release and uptake processes in ammonia borane (AB) within the framework of the density functional theory. In order to determine the most favorable pathways for the thermal inter-conversion between AB and polyaminoborane plus H(2), we calculate potential energy surfaces for the corresponding reactions.… (More)

We combine experimental observations with ab initio calculations to study the reversible hydrogenation of single-wall carbon nanotubes using high boiling polyamines as hydrogenation reagents. Our calculations characterize the nature of the adsorption bond and identify preferential adsorption geometries at different coverages. We find the barrier for… (More)

Quasiclassical trajectory and quantum-mechanical scattering calculations are reported for the O((3)P) + H(2)(X (1)Sigma(g) (+);upsilon = 1-3,j = 0)-->OH(X (2)Pi) + H((2)S) reaction at energies close to the reaction threshold. The dynamics of the reaction have been investigated for zero total angular momentum using the lowest (3)A" potential-energy surface… (More)

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