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All Outputs (43)

Self‐Assembly Behavior of Oppositely Charged Inverse Bipatchy Microcolloids (2020)
Journal Article
Naderi Mehr, F., Grigoriev, D., Heaton, R., Baptiste, J., Stace, A. J., Puretskiy, N., …Böker, A. (2020). Self‐Assembly Behavior of Oppositely Charged Inverse Bipatchy Microcolloids. Small, 16(4), Article 2000442. https://doi.org/10.1002/smll.202000442

A directed attractive interaction between predefined “patchy” sites on the surfaces of anisotropic microcolloids can provide them with the ability to self‐assemble in a controlled manner to build target structures of increased complexity. An importan... Read More about Self‐Assembly Behavior of Oppositely Charged Inverse Bipatchy Microcolloids.

Interaction between particles with inhomogeneous surface charge distributions: Revisiting the Coulomb fission of dication molecular clusters (2019)
Journal Article
Filippov, A. V., Chen, X., Harris, C., Stace, A. J., & Besley, E. (2019). Interaction between particles with inhomogeneous surface charge distributions: Revisiting the Coulomb fission of dication molecular clusters. Journal of Chemical Physics, 151(15), Article 154113. https://doi.org/10.1063/1.5119347

An analytical solution describing the electrostatic interaction between particles with inhomogeneous surface charge distributions has been developed. For particles, each carrying a single charge, the solution equates to the presence of a point charge... Read More about Interaction between particles with inhomogeneous surface charge distributions: Revisiting the Coulomb fission of dication molecular clusters.

Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures (2019)
Journal Article
Bolognesi, M., Brucale, M., Lorenzoni, A., Prescimone, F., Moschetto, S., Korolkov, V. V., …Toffanin, S. (2019). Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures. Nanoscale, 11(37), 17252-17261. https://doi.org/10.1039/c9nr01155b

© The Royal Society of Chemistry. Mechanically exfoliated two-dimensional (2D) black phosphorus (bP) is epitaxially terminated by monolayers and multilayers of tetracosane, a linear alkane, to form a weakly interacting van der Waals heterostructure.... Read More about Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures.

Steric and electronic control of 1,3-dipolar cycloaddition reactions in carbon nanotube nanoreactors (2019)
Journal Article
Miners, S. A., Fay, M. W., Baldoni, M., Besley, E., Khlobystov, A. N., & Rance, G. A. (2019). Steric and electronic control of 1,3-dipolar cycloaddition reactions in carbon nanotube nanoreactors. Journal of Physical Chemistry C, 123(10), 6294-6302. https://doi.org/10.1021/acs.jpcc.9b01190

The use of single-walled carbon nanotubes as effective nanoreactors for preparative bimolecular reactions has been demonstrated for the first time. We show that the extreme spatial confinement of guest reactant molecules inside host carbon nanotubes... Read More about Steric and electronic control of 1,3-dipolar cycloaddition reactions in carbon nanotube nanoreactors.

Pore-filling contamination in metal–organic frameworks (2018)
Journal Article
Glover, J., & Besley, E. (2018). Pore-filling contamination in metal–organic frameworks. Physical Chemistry Chemical Physics, 20(36), 23616-23624. https://doi.org/10.1039/c8cp04769c

Tuneable pore sizes, ordered crystal structures, and large surface areas are some of the main attractive features of metal–organic frameworks (MOFs). To fully understand the structure–property relationships of these materials, accurate characterisati... Read More about Pore-filling contamination in metal–organic frameworks.

An integral equation approach to calculate electrostatic interactions in many-body dielectric systems (2018)
Journal Article
Lindgren, E. B., Stace, A. J., Polack, E., Maday, Y., Stamm, B., & Besley, E. (2018). An integral equation approach to calculate electrostatic interactions in many-body dielectric systems. Journal of Computational Physics, 371, 712-731. https://doi.org/10.1016/j.jcp.2018.06.015

In this article, a numerical method to compute the electrostatic interaction energy and forces between many dielectric particles is presented. The computational method is based on a Galerkin approximation of an integral equation formulation, which is... Read More about An integral equation approach to calculate electrostatic interactions in many-body dielectric systems.

Implanting Germanium into Graphene (2018)
Journal Article
Tripathi, M., Markevich, A., Böttger, R., Facsko, S., Besley, E., Kotakoski, J., & Susi, T. (2018). Implanting Germanium into Graphene. ACS Nano, 12(5), 4641-4647. https://doi.org/10.1021/acsnano.8b01191

Incorporating heteroatoms into the graphene lattice may be used to tailor its electronic, mechanical and chemical properties, although directly observed substitutions have thus far been limited to incidental Si impurities and P, N and B dopants intro... Read More about Implanting Germanium into Graphene.

Enhancement of CO2 uptake and selectivity in a metal-organic framework by incorporation of thiophene functionality (2018)
Journal Article
Bolotov, V. A., Kovalenko, K. A., Samsonenko, D. G., Han, X., Zhang, X., Smith, G. L., …Schröder, M. (2018). Enhancement of CO2 uptake and selectivity in a metal-organic framework by incorporation of thiophene functionality. Inorganic Chemistry, 57(9), https://doi.org/10.1021/acs.inorgchem.8b00138

The complex [Zn2(tdc)2dabco] (H2tdc = thiophene-2,5-dicarboxylic acid; dabco = 1,4-diazabicyclooctane) shows a remarkable increase in CO2 uptake and CO2/N2 selectivity compared to the non-thiophene analogue [Zn2(bdc)2dabco] (H2bdc = benzene-1,4-dica... Read More about Enhancement of CO2 uptake and selectivity in a metal-organic framework by incorporation of thiophene functionality.

The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks (2017)
Journal Article
Lennox, M. J., Bound, M., Henley, A., & Besley, E. (2017). The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks. Molecular Simulation, 43(10-11), 828-837. https://doi.org/10.1080/08927022.2017.1301665

In recent years, the use of computational tools to aid in the evaluation, understanding and design of advanced porous materials for gas storage and separation processes has become ever-more widespread. High-performance computing facilities have becom... Read More about The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks.

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
Henley, A., Lennox, M. J., Easun, T. L., Moreau, F., Schröder, M., & Besley, E. (2016). 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. Journal of Physical Chemistry C, 48(120), 27342-27348. https://doi.org/10.1021/acs.jpcc.6b08767

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
Benson, O., da Silva, I., Argent, S. P., Cabot, R., Savage, M., Godfrey, H. G., …Schröder, M. (2016). Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework. Journal of the American Chemical Society, 138(45), 14828–14831. https://doi.org/10.1021/jacs.6b08059

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.

Direct Measurement of Electron Transfer in Nanoscale Host-Guest Systems: Metallocenes in Carbon Nanotubes (2016)
Journal Article
McSweeney, R. L., Chamberlain, T. W., Baldoni, M., Lebedeva, M. A., Davies, E. S., Besley, E., & Khlobystov, A. N. (2016). Direct Measurement of Electron Transfer in Nanoscale Host-Guest Systems: Metallocenes in Carbon Nanotubes. Chemistry - A European Journal, 22(38), 13540-13549. https://doi.org/10.1002/chem.201602116

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.

Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal–Organic Framework (2016)
Journal Article
Carter, J. H., Savage, M., da Silva, I., Johnson, M., Newby, R., Suyetin, M., …Schröder, M. (2016). Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal–Organic Framework. Journal of the American Chemical Society, 138(29), 9119-9127. https://doi.org/10.1021/jacs.6b01323

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
Lebedeva, M. A., Chamberlain, T. W., Scattergood, P. A., Delor, M., Sazanovich, I. V., Davies, E. S., …Khlobystov, A. N. (in press). Stabilising the lowest energy charge-separated state in a {metal chromophore - fullerene} assembly: a tuneable panchromatic absorbing donor-acceptor triad. Chemical Science, 9, https://doi.org/10.1039/c5sc04271b

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
Henley, A., Bound, M., & Besley, E. (2016). Effective Binding of Methane Using a Weak Hydrogen Bond. Journal of Physical Chemistry A, 120(20), 3701-3709. https://doi.org/10.1021/acs.jpca.6b03331

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.

Investigation of the Interactions and Bonding between Carbon and Group VIII Metals at the Atomic Scale (2016)
Journal Article
Zoberbier, T., Chamberlain, T. W., Biskupek, J., Suyetin, M., Majouga, A. G., Besley, E., …Khlobystov, A. N. (2016). Investigation of the Interactions and Bonding between Carbon and Group VIII Metals at the Atomic Scale. Small, 12(12), 1649-1657. https://doi.org/10.1002/smll.201502210

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.

Transmission Electron Microscopy: Isotope Substitution Extends the Lifetime of Organic Molecules in Transmission Electron Microscopy (Small 5/2015) (2015)
Journal Article
Chamberlain, T. W., Biskupek, J., Skowron, S. T., Bayliss, P. A., Bichoutskaia, E., Kaiser, U., & Khlobystov, A. N. (2015). Transmission Electron Microscopy: Isotope Substitution Extends the Lifetime of Organic Molecules in Transmission Electron Microscopy (Small 5/2015). Small, 11(5), 510-510. https://doi.org/10.1002/smll.201570027

Decreasing the energy of the electron beam in transmission electron microscopy (TEM) improves the stability of inorganic molecules, however, organic molecules become surprisingly less stable under these conditions. On page 622, E. Bichoutskaia, U. Ka... Read More about Transmission Electron Microscopy: Isotope Substitution Extends the Lifetime of Organic Molecules in Transmission Electron Microscopy (Small 5/2015).