arXiv subjects
Publications and source records attributed to E. V. R. Chan.
Ab-initio self consistent field calculations using double zeta Gaussian basis set expansions were performed on conformers of Dimethoxymethane and Dimethoxyethane. The gauche-trans energy differences using the rigid rotor approximation were calculated.
The source code for resonant x-ray magnetic scattering (RXMS) data analysis is available. It includes measures of the radial variation of intensity and ability to extract azimuthal angular variation of intensity within the transmission geometry. If you need assistance to modify my code please email.
Canonical ensemble Monte Carlo calculations have been carried out on spheres with two different length scales. Radial distribution functions at various temperatures and densities were computed and compared. Preliminary results indicate that there are differences but because these may be subtle, more calculations including self-diffusion coefficient, heat capacity, etc. would be necessary in order to determine a phase diagram.
Data analysis of the CCD files from x ray magnetic resonance scattering linearly polarized in transmission geometry produces information about the radial and azimuthal intensities. In a series of measurements of increasing photon energies trends in data are analyzed.