Search Results - "Mort, K. A."

Molecular dynamics simulation of anhydrous lithium acetate: crystalline and molten phases by Barreto, L.S., Mort, K.A., Jackson, R.A., Alves, O.L.

“…The results of molecular dynamics simulations of the crystalline and molten phase of anhydrous lithium acetate are presented. The potential parameters were…”
Get full text

Computer modelling of complex molecular ionic materials by Jackson, R.A., Mort, K.A.

“…Molecular ionic materials present a considerable challenge in computer modelling because any potential model employed must accommodate both ionic and covalent…”
Get full text

The liquid-state structure of difluoromethane by Mort, K. A., Johnson, K. A., N Burgess, A.

“…Neutron scattering experiments have been performed on liquid difluoromethane (CH 2 F 2 , R32) resulting in the first experimental determination of the total…”
Get full text

Molecular similarity of anti-HIV phospholipids by Cooper, David L, Mort, Kath A, Allan, Neil L, Kinchington, Derek, McGuigan, Christopher

Get full text

Applications of momentum-space similarity by Measures, P T, Mort, K A, Allan, N L, Cooper, D L

“…Momentum-space similarity indices were used in studies linking chemical structure to observed activity. These included (a) the biological activity of various…”
Get full text

Neutron diffraction plus molecular dynamics: a powerful approach for understanding liquid structure by Burgess, A.N, Mort, K.A, Johnson, K.A, Cooper, D.L, Rogers, S.C, Howells, W.S

“…The local order present in liquids gives rise to features in the pair distribution function (pdf) derived from neutron diffraction that cannot be interpreted…”
Get full text

The liquid structure of trifluoromethane by MORT, By K. A., JOHNSON, K. A., COOPER, D. L., BURGESS, A. N., HOWELLS, W. S.

“…The liquid structure of trifluoromethane has been derived using a combination of neutron diffraction and molecular dynamics. Neutron diffraction experiments…”
Get full text

A quantum molecular similarity approach to anti-HIV activity by Measures, Peter T, Mort, Katherine A, Cooper, David L, Allan, Neil L

“…Our quantum molecular similarity approach, which emphasizes the variation of the outer-valence electron density rather than the bonding topology, is applied to…”
Get full text