Skip to main content

Research Repository

Advanced Search

Outputs (23)

The dependence on structure of the projected vibrational density of states of various phases of ice as calculated by ab initio methods (2001)
Journal Article
Jenkins, S., & Morrison, I. (2001). The dependence on structure of the projected vibrational density of states of various phases of ice as calculated by ab initio methods. Journal of Physics: Condensed Matter, 13(41), 9207-9229. https://doi.org/10.1088/0953-8984/13/41/312

We determine the structural data of seven of the polymorphs of ice (ice Ih, ice Ic, ice IX, ice II, ice VI, ice VII and ice VIII) from ab initio calculations. The dynamical properties have been analysed within the harmonic approximation via a finite-... Read More about The dependence on structure of the projected vibrational density of states of various phases of ice as calculated by ab initio methods.

Ab initio studies of the structural, dynamical and thermodynamical properties of graphitic and hydrogenated graphitic materials and their potential for hydrogen storage
Thesis
Khalil, R. Ab initio studies of the structural, dynamical and thermodynamical properties of graphitic and hydrogenated graphitic materials and their potential for hydrogen storage. (Thesis). Physics and Materials Research Centre

The study presented in this PhD thesis is related to exploration of the properties of graphitic materials within the frame-work of ab initio methods. Structural and dynamical properties of graphitic materials are evaluated using the ab initio p... Read More about Ab initio studies of the structural, dynamical and thermodynamical properties of graphitic and hydrogenated graphitic materials and their potential for hydrogen storage.