Outputs (19)

Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal–Organic Framework (2016)
Journal Article

The key requirement for a portable store of natural gas is to maximize the amount of gas within the smallest possible space. The packing of methane (CH4) in a given storage medium at the highest possible density is, therefore, a highly desirable but... Read More about Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal–Organic Framework.

Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal-Organic Framework (2016)
Journal Article

The key requirement for a portable store of natural gas is to maximize the amount of gas within the smallest possible space. The packing of methane (CH4) in a given storage medium at the highest possible density is, therefore, a highly desirable but... Read More about Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal-Organic Framework.

Stabilising the lowest energy charge-separated state in a {metal chromophore - fullerene} assembly: a tuneable panchromatic absorbing donor-acceptor triad (2016)
Journal Article

Photoreduction of fullerene and the consequent stabilisation of a charge-separated state in a donor-acceptor assembly have been achieved, overcoming the common problem of a fullerene-based triplet state being an energy sink that prevents charge-separ... Read More about Stabilising the lowest energy charge-separated state in a {metal chromophore - fullerene} assembly: a tuneable panchromatic absorbing donor-acceptor triad.

Effective Binding of Methane Using a Weak Hydrogen Bond (2016)
Journal Article

The weak hydrogen bond is an important type of noncovalent interaction, which has been shown to contribute to stability and conformation of proteins and large biochemical membranes, stereoselectivity, crystal packing, and effective gas storage in por... Read More about Effective Binding of Methane Using a Weak Hydrogen Bond.

Reaction kinetics of bond rotations in graphene (2016)
Journal Article

Mechanisms of monovacancy diffusion in graphene (2016)
Journal Article

A comprehensive investigation of monovacancy diffusion in graphene has been carried out with the use of density functional theory and the climbing image nudged elastic band method. An out-of-plane spiro structure is found for the first-order saddle p... Read More about Mechanisms of monovacancy diffusion in graphene.

Investigation of the Interactions and Bonding between Carbon and Group VIII Metals at the Atomic Scale (2016)
Journal Article

The nature and dynamics of bonding between Fe, Ru, Os, and single-walled carbon nanotubes (SWNTs) is studied by aberration-corrected high-resolution transmission electron microscopy (AC-HRTEM). The metals catalyze a wide variety of different transfor... Read More about Investigation of the Interactions and Bonding between Carbon and Group VIII Metals at the Atomic Scale.

Electron beam controlled covalent attachment of small organic molecules to graphene (2016)
Journal Article

The electron beam induced functionalization of graphene through the formation of covalent bonds between free radicals of polyaromatic molecules and CC bonds of pristine graphene surface has been explored using first principles calculations and high-r... Read More about Electron beam controlled covalent attachment of small organic molecules to graphene.

Progress in the theory of electrostatic interactions between charged particles (2016)
Journal Article