Carole A. Morrison

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If one divides the energy equivalent of the total excess oxygen consumed as a result of a short sprint at top speed by the number of seconds occupied in the run, one finds1 (after correcting for the start and the pull up) (cf. Sargent, 1926) that the rate of energy expenditure while running at a maximum speed is about 13 horse power for an average man. From(More)
Ab initio molecular dynamics (AIMD) simulations have been used to predict structural transitions of the breathing metal-organic framework (MOF) MIL-53(Sc) in response to changes in temperature over the range 100-623 K and adsorption of CO2 at 0-0.9 bar at 196 K. The method has for the first time been shown to predict successfully both temperature-dependent(More)
Ab initio MD simulations on a polyglycine helix and water-wire expressed under periodic boundary conditions have created a channel that supports proton transfer up to distances of 10.5 A. The effect of varying the density of water molecules in the channel has been investigated. A range of cationic states are identified with widely varying lifetimes. The(More)
4-(N,N-Dimethylamino)benzonitrile (DMABN) is the archetypal system for dual fluorescence. Several past studies, both experimental and theoretical, have examined the mechanism of its relaxation in the gas phase following photoexcitation to the S2 state, without converging to a single description. In this contribution, we report first-principles simulations(More)
We present a comparative study of computational protocols for the description of liquid methanol from ab initio molecular dynamics simulations, in view of further applications directed at the modeling of chemical reactivity of organic and organometallic molecules in (explicit) methanol solution. We tested density functional theory molecular dynamics(More)
The dynamics of the intermolecular short hydrogen bond in the molecular complex of urea and phosphoric acid are investigated using plane-wave density functional theory. Results indicate migration of the proton toward the center of the hydrogen bond as temperature is increased, in line with recent experimental measurements. Computed vibrational frequencies(More)
Whilst many metal-organic frameworks possess the chemical stability needed to be used as functional materials, they often lack the physical strength required for industrial applications. Herein, we have investigated the mechanical properties of two UiO-topology Zr-MOFs, the planar UiO-67 ([Zr6O4(OH)4 (bpdc)6], bpdc: 4,4'-biphenyl dicarboxylate) and UiO-abdc(More)
The synthesis of zirconium and hafnium metal–organic frameworks (MOFs) often relies on coordination modulation – the addition of competing monotopic modulators to reaction mixtures – to reproducibly generate highly crystalline material. Typically, large excesses of monocarboxylic acids such as formic, acetic and benzoic acid are applied, but access to(More)
Molecular-dynamics-derived numerical probability density functions (PDFs) have been used to illustrate the effect of different models for thermal motion on the parameters refined in a crystal structure determination. Specifically, anharmonic curved or asymmetric PDFs have been modelled using the traditional harmonic approximation and the anharmonic(More)