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Research: Images and Movies


Journal Covers


 

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Energetics and kinetics of vacancy diffusion and aggregation in shocked aluminum via orbital-free density functional theory

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Impurities and Dopants on Alumina Surfaces


Movies


A short MPEG movie depicting the life of F2 at the Si surface



A Quicktime movie demonstrating an unreactive ab initio molecular dynamics (AIMD) trajectory, in the isomerization of Vinylidene to Acetylene (The Hydrogen positions are in white, the darker "ghost" images illustate the Hydrogen's velocity).


A Quicktime movie demonstrating a reactive AIMD trajectory, with similar energy to the previous unreactive trajectory.



Movie demonstrating the collision between ethyl radical and O_2, forming a vibrationally excited ethylperoxy radical. Duration of the movie is 250 fs. (Click on picture to enlarge the animated GIF - Amity Andersen)



Movie demonstrating the reverse reaction, forming vibrationally excited ethylperoxy radical. Duration of the movie is 250 fs. (Click on picture to enlarge the animated GIF - Amity Andersen)



Movie demonstrating rocking of both HO_2 and C_2D_4 upon fragmentation of TS1. Duration of the movie is 250 fs. (Click on picture to enlarge the animated GIF - Amity Andersen)



Movie demonstrating "twisting" of the C-C and O-O counter to one another, starting from TS1. Duration of the movie is 250 fs. (Click on picture to enlarge the animated GIF - Amity Andersen)


Movie demonstrating the overall rotation of the HO_2 fragment. Duration of the movie is 250 fs. (Click on picture to enlarge the animated GIF - Amity Andersen)


Software

MOLCAS - A quantum chemistry software developed by scientists to be used by scientists


Cover of Nano Letters using MOL-CAS-embed, a modified version of MOL-CAS, and input from CASTEP (see above).

Patrick cover

Vol. 6, Issue 06
June 14, 2006 Cover

Image of the electron density from an ab initio many-body correlated wave function description of the Kondo resonance state for Co on Cu(111). Electron density for a CoCu7 cluster embedded in a Cu(111) surface. Red denotes regions of high density, blue denotes low density. Cuts are taken along planes passing through atomic cores and along planes passing between layers. The high density regions correspond to d electrons localized near the atomic cores, while the low density regions are due primarily to delocalized s electrons from the metal atoms.
Patrick Huang and Emily A. Carter, p. 1146


Cover of Physical Chemistry Chemical Physics Journal

PCCP-cover

Cutout of bulk fcc aluminium showing vacancies aggregating into next-nearest neighbour chains. (Atoms near vacancies are highlighted for clarity).