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Substrate-induced shifts and screening in the fluorescence spectra of supramolecular adsorbed organic monolayers (2018)
Journal Article
Kerfoot, J., Korolkov, V. V., Nizovtsev, A. S., Jones, R., Taniguchi, T., Watanabe, K., …Beton, P. H. (2018). Substrate-induced shifts and screening in the fluorescence spectra of supramolecular adsorbed organic monolayers. Journal of Chemical Physics, 149(5), Article 054701. https://doi.org/10.1063/1.5041418

We have investigated the influence of the substrate on the fluorescence of adsorbed organic molecules. Monolayer films of perylene-3,4,9,10-tetracarboxylic-3,4,9,10-diimide (PTCDI), a supramolecular network formed from PTCDI and melamine, and perylen... Read More about Substrate-induced shifts and screening in the fluorescence spectra of supramolecular adsorbed organic monolayers.

Electrostatic interactions between charged dielectric particles in an electrolyte solution: constant potential boundary conditions (2018)
Journal Article
Derbenev, I. N., Filippov, A. V., Stace, A. J., & Besley, E. (2018). Electrostatic interactions between charged dielectric particles in an electrolyte solution: constant potential boundary conditions. Soft Matter, 14(26), 5480-5487. https://doi.org/10.1039/c8sm01068d

The problem of electrostatic interactions between colloidal particles in an electrolyte solution has been solved within the Debye–Hückel approximation using the boundary condition of constant potential. The model has been validated in two independent... Read More about Electrostatic interactions between charged dielectric particles in an electrolyte solution: constant potential boundary conditions.

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.

Dynamic simulations of many-body electrostatic self-assembly (2018)
Journal Article
Lindgren, E. B., Stamm, B., Maday, Y., Besley, E., & Stace, A. J. (2018). Dynamic simulations of many-body electrostatic self-assembly. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences, https://doi.org/10.1098/rsta.2017.0143

Two experimental studies relating to electrostatic self-assembly have been the subject of dynamic computer simulations, where the consequences of changing the charge and the dielectric constant of the materials concerned have been explored. One serie... Read More about Dynamic simulations of many-body electrostatic self-assembly.

Electrostatic self-assembly: understanding the significance of the solvent (2017)
Journal Article
Lindgren, E. B., Derbenev, I. N., Khachatourian, A., Chan, H., Stace, A. J., & Besley, E. (2018). Electrostatic self-assembly: understanding the significance of the solvent. Journal of Chemical Theory and Computation, 14(2), https://doi.org/10.1021/acs.jctc.7b00647

The electrostatic deposition of particles has become a very effective route to the assembly of many nanoscale materials. However, fundamental limitations to the process are presented by the choice of solvent, which can either suppress or promote self... Read More about Electrostatic self-assembly: understanding the significance of the solvent.

Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays (2017)
Journal Article
Korolkov, V. V., Baldoni, M., Watanabe, K., Taniguchi, T., Besley, E., & Beton, P. H. (2017). Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays. Nature Chemistry, 9(12), 1191-1197. https://doi.org/10.1038/nchem.2824

© 2017 Macmillan Publishers Limited, part of Springer Nature. All rights reserved. Two-dimensional (2D) supramolecular arrays provide a route to the spatial control of the chemical functionality of a surface, but their deposition is in almost all cas... Read More about Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays.

Chemical Reactions of Molecules Promoted and Simultaneously Imaged by the Electron Beam in Transmission Electron Microscopy (2017)
Journal Article
Skowron, S. T., Chamberlain, T. W., Biskupek, J., Kaiser, U., Besley, E., & Khlobystov, A. N. (2017). Chemical Reactions of Molecules Promoted and Simultaneously Imaged by the Electron Beam in Transmission Electron Microscopy. Accounts of Chemical Research, 50(8), 1797-1807. https://doi.org/10.1021/acs.accounts.7b00078

The main objective of this Account is to assess the challenges of transmission electron microscopy (TEM) of molecules, based on over 15 years of our work in this field, and to outline the opportunities in studying chemical reactions under the electro... Read More about Chemical Reactions of Molecules Promoted and Simultaneously Imaged by the Electron Beam in Transmission Electron Microscopy.

Coulomb fission in multiply charged molecular clusters: Experiment and theory (2017)
Journal Article
Harris, C., Baptiste, J., Lindgren, E. B., Besley, E., & Stace, A. J. (2017). Coulomb fission in multiply charged molecular clusters: Experiment and theory. Journal of Chemical Physics, 146(16), Article 164302. https://doi.org/10.1063/1.4981918

A series of three multiply charged molecular clusters, (C6H6)nz+ (benzene), (CH3CN)nz+ (acetonitrile), and (C4H8O)nz+ (tetrahydrofuran), where the charge z is either 3 or 4, have been studied for the purpose of identifying patterns of behaviour close... Read More about Coulomb fission in multiply charged molecular clusters: Experiment and theory.

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.

Tailoring porosity and rotational dynamics in a series of octacarboxylate metal-organic frameworks (2017)
Journal Article
Moreau, F., Kolokolov, D. L., Stepanov, A. G., Easun, T. L., Dailly, A., Lewis, W., …Schröder, M. (2017). Tailoring porosity and rotational dynamics in a series of octacarboxylate metal-organic frameworks. Proceedings of the National Academy of Sciences, 114(12), 3056-3061. https://doi.org/10.1073/pnas.1615172114

Modulation and precise control of porosity of metal-organic frameworks (MOFs) are of critical importance to their materials function. Here we report the first modulation of porosity for a series of isoreticular octacarboxylate MOFs, denoted MFM-180 t... Read More about Tailoring porosity and rotational dynamics in a series of octacarboxylate metal-organic frameworks.

Stop-frame filming and discovery of reactions at the single-molecule level by transmission electron microscopy (2017)
Journal Article
Chamberlain, T. W., Biskupek, J., Skowron, S. T., Markevich, A. V., Kurasch, S., Reimer, O., …Khlobystov, A. N. (2017). Stop-frame filming and discovery of reactions at the single-molecule level by transmission electron microscopy. ACS Nano, 11(3), 2509-2520. https://doi.org/10.1021/acsnano.6b08228

We report an approach – named chemTEM – to follow chemical transformations at the single-molecule level with the electron beam of a transmission electron microscope (TEM) applied as both a tuneable source of energy and a sub-Angstrom imaging probe. D... Read More about Stop-frame filming and discovery of reactions at the single-molecule level by transmission electron microscopy.

The effect of like-charge attraction on aerosol growth in the atmosphere of Titan (2016)
Journal Article
Lindgren, E. B., Stamm, B., Chan, H., Maday, Y., Stace, A. J., & Besley, E. (2017). The effect of like-charge attraction on aerosol growth in the atmosphere of Titan. Icarus, 291, 245-253. https://doi.org/10.1016/j.icarus.2016.12.013

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
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.

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.

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-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
Markevich, A. V., Baldoni, M., Warner, J. H., Kirkland, A. I., & Besley, E. (2016). Dynamic behavior of single Fe atoms embedded in graphene. Journal of Physical Chemistry C, 120(38), 21998-22003. https://doi.org/10.1021/acs.jpcc.6b06554

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.