Progress in the theory of electrostatic interactions between charged particles

Lindgren, Eric B.; Chan, Ho-Kei; Stace, Anthony J.; Besley, Elena

doi:10.1039/c5cp07709e

The effect of like-charge attraction on aerosol growth in the atmosphere of Titan (2016)
Journal Article

The formation of aerosols in the atmosphere of Titan is based extensively onion-neutral chemistry and physical condensation processes. Herein it is shown that the formation of aerosols may also occur through an alternative pathway that involves the p... Read More about The effect of like-charge attraction on aerosol growth in the atmosphere of Titan.

Computational evaluation of the impact of incorporated nitrogen and oxygen heteroatoms on the affinity of polyaromatic ligands for carbon dioxide and methane in metal–organic frameworks (2016)
Journal Article

Density functional theory is employed to explore the binding of carbon dioxide and methane in a series of isoreticular metal–organic frameworks, with particular emphasis on understanding the impact of directly incorporated nitrogen and oxygen heteroa... Read More about Computational evaluation of the impact of incorporated nitrogen and oxygen heteroatoms on the affinity of polyaromatic ligands for carbon dioxide and methane in metal–organic frameworks.

Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework (2016)
Journal Article

An amide-functionalized metal organic framework (MOF) material, MFM-136, shows a high CO2 uptake of 12.6 mmol g–1 at 20 bar and 298 K. MFM-136 is the first example of an acylamide pyrimidyl isophthalate MOF without open metal sites and, thus, provide... Read More about Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework.

Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal–Organic Framework (2016)
Journal Article

An amide-functionalised metal organic frame-work (MOF) material, MFM-136, shows a high CO2 uptake of 12.6 mmol g-1 at 20 bar and 298 K. MFM-136 is the first example of acylamide pyrimidyl isophthalate MOF without open metal sites, and thus provides a... Read More about Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal–Organic Framework.

Dynamic behavior of single Fe atoms embedded in graphene (2016)
Journal Article

The effect of electron irradiation on the dynamic behavior of Fe atoms, embedded into monovacancy (Fe@MV) and divacancy (Fe@DV) defects in graphene, has been investigated using ab initio molecular dynamics. This study reveals the detailed mechanisms... Read More about Dynamic behavior of single Fe atoms embedded in graphene.

The influence hydrogen atom addition has on charge switching during motion of the metal atom in endohedral Ca@C60H4 isomers (2016)
Journal Article

Electrostatic interactions between charged dielectric particles in an electrolyte solution (2016)
Journal Article

Theory is developed to address a significant problem of how two charged dielectric particles interact in the presence of a polarizable medium that is a dilute solution of a strong electrolyte. The electrostatic force is defined by characteristic para... Read More about Electrostatic interactions between charged dielectric particles in an electrolyte solution.

Direct Measurement of Electron Transfer in Nanoscale Host-Guest Systems: Metallocenes in Carbon Nanotubes (2016)
Journal Article

Electron‐transfer processes play a significant role in host–guest interactions and determine physicochemical phenomena emerging at the nanoscale that can be harnessed in electronic or optical devices, as well as biochemical and catalytic systems. A n... Read More about Direct Measurement of Electron Transfer in Nanoscale Host-Guest Systems: Metallocenes in Carbon Nanotubes.

Growth of single-layer boron nitride dome-shaped nanostructures catalysed by iron clusters (2016)
Journal Article

© 2016 The Royal Society of Chemistry. We report on the growth and formation of single-layer boron nitride dome-shaped nanostructures mediated by small iron clusters located on flakes of hexagonal boron nitride. The nanostructures were synthesized in... Read More about Growth of single-layer boron nitride dome-shaped nanostructures catalysed by iron clusters.

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

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